Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Bedrov, Dmitry; Piquemal, Jean-Philip; Borodin, Oleg; MacKerell, Jr., Alexander D.; Roux, Benoît; Schröder, Christian

doi:10.1021/acs.chemrev.8b00763

Title: Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Authors:

^[1];

^[2];

^[3];

^[4];

^[5];

^[6]

Department of Materials Science & Engineering, University of Utah, 122 South Central Campus Drive, Room 304, Salt Lake City, Utah 84112, United States
Laboratoire de Chimie Théorique, Sorbonne Université, UMR 7616 CNRS, CC137, 4 Place Jussieu, Tour 12-13, 4ème étage, 75252 Paris Cedex 05, France, Institut Universitaire de France, 75005, Paris Cedex 05, France, Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States
Electrochemistry Branch, Sensors and Electron Devices Directorate, Army Research Laboratory, 2800 Powder Mill Road, Adelphi, Maryland 20703, United States
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, 20 Penn Street, Baltimore, Maryland 21201, United States
Department of Biochemistry and Molecular Biology, Gordon Center for Integrative Science, University of Chicago, 929 57th Street, Chicago, Illinois 60637, United States
Department of Computational Biological Chemistry, University of Vienna, Währinger Strasse 17, A-1090 Vienna, Austria

Publication Date:: Wed May 29 00:00:00 EDT 2019

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1525329

Grant/Contract Number:: IAA SN2020957

Resource Type:: Published Article

Journal Name:: Chemical Reviews

Additional Journal Information:: Journal Name: Chemical Reviews Journal Volume: 119 Journal Issue: 13; Journal ID: ISSN 0009-2665

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Bedrov, Dmitry, Piquemal, Jean-Philip, Borodin, Oleg, MacKerell, Jr., Alexander D., Roux, Benoît, and Schröder, Christian. Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.  United States: N. p., 2019. 
Web.  doi:10.1021/acs.chemrev.8b00763.

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                    Bedrov, Dmitry, Piquemal, Jean-Philip, Borodin, Oleg, MacKerell, Jr., Alexander D., Roux, Benoît, & Schröder, Christian. Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.  United States.  https://doi.org/10.1021/acs.chemrev.8b00763

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                    Bedrov, Dmitry, Piquemal, Jean-Philip, Borodin, Oleg, MacKerell, Jr., Alexander D., Roux, Benoît, and Schröder, Christian. Wed .  
"Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields".  United States.  https://doi.org/10.1021/acs.chemrev.8b00763.

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@article{osti_1525329,

  title        = {Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields},

  author       = {Bedrov, Dmitry and Piquemal, Jean-Philip and Borodin, Oleg and MacKerell, Jr., Alexander D. and Roux, Benoît and Schröder, Christian},

  abstractNote = {},

  doi          = {10.1021/acs.chemrev.8b00763},

  journal      = {Chemical Reviews},

  number       = 13,

  volume       = 119,

  place        = {United States},

  year         = {Wed May 29 00:00:00 EDT 2019},

  month        = {Wed May 29 00:00:00 EDT 2019}

}

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Works referenced in this record:

Including many-body effects in models for ionic liquids
journal, February 2012

Salanne, Mathieu; Rotenberg, Benjamin; Jahn, Sandro
Theoretical Chemistry Accounts, Vol. 131, Issue 3
DOI: 10.1007/s00214-012-1143-9

Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1- n -Butyl-3-methylimidazolium Bromide
journal, February 2011

Kohagen, Miriam; Brehm, Martin; Thar, Jens
The Journal of Physical Chemistry B, Vol. 115, Issue 4
DOI: 10.1021/jp109612k

Nonadditivity of Temperature Dependent Interactions in Inorganic Ionic Clusters
journal, April 2015

Chaban, Vitaly V.; Prezhdo, Oleg V.
The Journal of Physical Chemistry C, Vol. 119, Issue 16
DOI: 10.1021/acs.jpcc.5b01999

Li ⁺ Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped N -Methyl- N -alkylpyrrolidinium ⁺ TFSI ^- Ionic Liquids
journal, August 2006

Borodin, Oleg; Smith, Grant D.; Henderson, Wesley
The Journal of Physical Chemistry B, Vol. 110, Issue 34
DOI: 10.1021/jp061930t

4.0 V Aqueous Li-Ion Batteries
journal, September 2017

Yang, Chongyin; Chen, Ji; Qing, Tingting
Joule, Vol. 1, Issue 1
DOI: 10.1016/j.joule.2017.08.009

Charge-transfer in Symmetry-Adapted Perturbation Theory
journal, April 2009

Stone, Anthony J.; Misquitta, Alston J.
Chemical Physics Letters, Vol. 473, Issue 1-3
DOI: 10.1016/j.cplett.2009.03.073

Parametrization of 1-Butyl-3-methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS Force Field
journal, July 2006

Micaelo, Nuno M.; Baptista, António M.; Soares, Cláudio M.
The Journal of Physical Chemistry B, Vol. 110, Issue 29
DOI: 10.1021/jp061869s

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
journal, September 2007

Khaliullin, Rustam Z.; Cobar, Erika A.; Lochan, Rohini C.
The Journal of Physical Chemistry A, Vol. 111, Issue 36
DOI: 10.1021/jp073685z

Equilibrium Dialysis Data and the Relationships between Preferential Interaction Parameters for Biological Systems in Terms of Kirkwood−Buff Integrals
journal, February 2006

Smith, Paul E.
The Journal of Physical Chemistry B, Vol. 110, Issue 6
DOI: 10.1021/jp056100e

Why Is CO ₂ So Soluble in Imidazolium-Based Ionic Liquids?
journal, April 2004

Cadena, Cesar; Anthony, Jennifer L.; Shah, Jindal K.
Journal of the American Chemical Society, Vol. 126, Issue 16
DOI: 10.1021/ja039615x

Molecular Dynamics Study on the Glass Transition in Ca _0.4 K _0.6 (NO ₃ ) _1.4
journal, September 2003

Ribeiro, Mauro C. C.
The Journal of Physical Chemistry B, Vol. 107, Issue 35
DOI: 10.1021/jp034566w

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model
journal, October 2016

Bordin, José Rafael; Podgornik, Rudolf; Holm, Christian
The European Physical Journal Special Topics, Vol. 225, Issue 8-9
DOI: 10.1140/epjst/e2016-60150-1

Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field
journal, January 2005

Wu, Xiaoping; Liu, Zhiping; Huang, Shiping
Physical Chemistry Chemical Physics, Vol. 7, Issue 14
DOI: 10.1039/b504681p

CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
journal, January 2004

Patel, Sandeep; Mackerell, Alexander D.; Brooks, Charles L.
Journal of Computational Chemistry, Vol. 25, Issue 12
DOI: 10.1002/jcc.20077

"Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries
journal, November 2015

Suo, L.; Borodin, O.; Gao, T.
Science, Vol. 350, Issue 6263
DOI: 10.1126/science.aab1595

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
journal, January 2018

Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo
Chemical Science, Vol. 9, Issue 4
DOI: 10.1039/C7SC04531J

Development of Polarizable Models for Molecular Mechanical Calculations. 3. Polarizable Water Models Conforming to Thole Polarization Screening Schemes
journal, July 2012

Wang, Jun; Cieplak, Piotr; Cai, Qin
The Journal of Physical Chemistry B, Vol. 116, Issue 28
DOI: 10.1021/jp212117d

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
journal, April 2018

Lin, Fang-Yu; Lopes, Pedro E. M.; Harder, Edward
Journal of Chemical Information and Modeling, Vol. 58, Issue 5
DOI: 10.1021/acs.jcim.8b00132

Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems
journal, November 2005

Chelli, Riccardo; Barducci, Alessandro; Bellucci, Luca
The Journal of Chemical Physics, Vol. 123, Issue 19
DOI: 10.1063/1.2110107

Local electric dipole moments: A generalized approach
journal, August 2016

Groß, Lynn; Herrmann, Carmen
Journal of Computational Chemistry, Vol. 37, Issue 25
DOI: 10.1002/jcc.24440

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
journal, November 1994

Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof
Chemical Reviews, Vol. 94, Issue 7
DOI: 10.1021/cr00031a008

Empirical force fields for biological macromolecules: Overview and issues
journal, January 2004

Mackerell, Alexander D.
Journal of Computational Chemistry, Vol. 25, Issue 13
DOI: 10.1002/jcc.20082

Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers
journal, May 2016

Haskins, Justin B.; Lawson, John W.
The Journal of Chemical Physics, Vol. 144, Issue 18
DOI: 10.1063/1.4948938

Influence of surface topology and electrostatic potential on water/electrode systems
journal, January 1995

Siepmann, J. Ilja; Sprik, Michiel
The Journal of Chemical Physics, Vol. 102, Issue 1
DOI: 10.1063/1.469429

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
journal, August 2003

Lamoureux, Guillaume; Roux, Benoı̂t
The Journal of Chemical Physics, Vol. 119, Issue 6
DOI: 10.1063/1.1589749

Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride
journal, October 2005

Bhargava, B. L.; Balasubramanian, S.
The Journal of Chemical Physics, Vol. 123, Issue 14
DOI: 10.1063/1.2041487

A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations
journal, January 2011

Kondrat, S.; Georgi, N.; Fedorov, M. V.
Physical Chemistry Chemical Physics, Vol. 13, Issue 23
DOI: 10.1039/c1cp20798a

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
journal, January 1999

Banks, Jay L.; Kaminski, George A.; Zhou, Ruhong
The Journal of Chemical Physics, Vol. 110, Issue 2
DOI: 10.1063/1.478043

Conformational Change of the Cation−Anion Pair of an Ionic Liquid Related to Its Low-Temperature Solid-State Phase Transitions
journal, July 2004

Kunsági-Máté, Sándor; Lemli, Beáta; Nagy, Géza
The Journal of Physical Chemistry B, Vol. 108, Issue 26
DOI: 10.1021/jp037933c

Prediction of refractive indices of ionic liquids – A quantitative structure-property relationship based model
journal, July 2015

Sattari, Mehdi; Kamari, Arash; Mohammadi, Amir H.
Journal of the Taiwan Institute of Chemical Engineers, Vol. 52
DOI: 10.1016/j.jtice.2015.02.003

Molecular Dynamics Simulations of the Ionic Liquid 1- n -Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol
journal, September 2014

Chen, Mo; Pendrill, Robert; Widmalm, Göran
Journal of Chemical Theory and Computation, Vol. 10, Issue 10
DOI: 10.1021/ct500271z

Additive polarizabilities of halides in ionic liquids and organic solvents
journal, July 2018

Heid, Esther; Heindl, Moritz; Dienstl, Patricia
The Journal of Chemical Physics, Vol. 149, Issue 4
DOI: 10.1063/1.5043156

Distributed Polarizability Models for Imidazolium-Based Ionic Liquids
journal, September 2014

Millot, Claude; Chaumont, Alain; Engler, Etienne
The Journal of Physical Chemistry A, Vol. 118, Issue 38
DOI: 10.1021/jp505539y

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields
journal, September 2010

Wernersson, Erik; Jungwirth, Pavel
Journal of Chemical Theory and Computation, Vol. 6, Issue 10
DOI: 10.1021/ct100465g

On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
journal, May 2010

Yan, Tianying; Wang, Yanting; Knox, Craig
The Journal of Physical Chemistry B, Vol. 114, Issue 20
DOI: 10.1021/jp9089112

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
journal, December 2016

Aviat, Félix; Levitt, Antoine; Stamm, Benjamin
Journal of Chemical Theory and Computation, Vol. 13, Issue 1
DOI: 10.1021/acs.jctc.6b00981

Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions
journal, April 2017

Rajput, Nav Nidhi; Murugesan, Vijayakumar; Shin, Yongwoo
Chemistry of Materials, Vol. 29, Issue 8
DOI: 10.1021/acs.chemmater.7b00068

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
journal, February 2018

Zhang, Changsheng; Lu, Chao; Jing, Zhifeng
Journal of Chemical Theory and Computation, Vol. 14, Issue 4
DOI: 10.1021/acs.jctc.7b01169

Polarizable Water Model for the Coarse-Grained MARTINI Force Field
journal, June 2010

Yesylevskyy, Semen O.; Schäfer, Lars V.; Sengupta, Durba
PLoS Computational Biology, Vol. 6, Issue 6
DOI: 10.1371/journal.pcbi.1000810

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
journal, November 2004

Yu, Haibo; van Gunsteren, Wilfred F.
The Journal of Chemical Physics, Vol. 121, Issue 19
DOI: 10.1063/1.1805516

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
journal, October 2017

Aviat, Félix; Lagardère, Louis; Piquemal, Jean-Philip
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.4985911

Distributed polarizabilities obtained using a constrained density-fitting algorithm
journal, January 2006

Misquitta, Alston J.; Stone, Anthony J.
The Journal of Chemical Physics, Vol. 124, Issue 2
DOI: 10.1063/1.2150828

Balancing the Interactions of Mg ²⁺ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model
journal, October 2016

Lemkul, Justin A.; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 120, Issue 44
DOI: 10.1021/acs.jpcb.6b09262

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF ₄ ]
journal, July 2014

Choi, Eunsong; McDaniel, Jesse G.; Schmidt, J. R.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
DOI: 10.1021/jz5010945

Structure and dynamics of the plastic crystal tetramethylammonium dicyanamide—a molecular dynamics study☆
journal, November 2006

Adebahr, J.; Grozema, F.; Deleeuw, S.
Solid State Ionics, Vol. 177, Issue 33-34
DOI: 10.1016/j.ssi.2006.07.061

Local Order in Aqueous NaCl Solutions and Pure Water: X-ray Scattering and Molecular Dynamics Simulations Study
journal, November 2006

Bouazizi, Salah; Nasr, Salah; Jaîdane, Nejmeddine
The Journal of Physical Chemistry B, Vol. 110, Issue 46
DOI: 10.1021/jp0641583

Structure and polarization near the Li ⁺ ion in ethylene and propylene carbonates
journal, October 2017

Pollard, Travis P.; Beck, Thomas L.
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.4992788

A transferable ab initio based force field for aqueous ions
journal, March 2012

Tazi, Sami; Molina, John J.; Rotenberg, Benjamin
The Journal of Chemical Physics, Vol. 136, Issue 11
DOI: 10.1063/1.3692965

From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
journal, June 2005

Paricaud, Patrice; Předota, Milan; Chialvo, Ariel A.
The Journal of Chemical Physics, Vol. 122, Issue 24
DOI: 10.1063/1.1940033

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
journal, May 1997

Dang, Liem X.; Chang, Tsun-Mei
The Journal of Chemical Physics, Vol. 106, Issue 19
DOI: 10.1063/1.473820

Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
journal, March 2006

Patel, Sandeep; Brooks, Charles L.
Molecular Simulation, Vol. 32, Issue 3-4
DOI: 10.1080/08927020600726708

Electrostatic layer correction with image charges: A linear scaling method to treat slab 2D+h systems with dielectric interfaces
journal, November 2008

Tyagi, Sandeep; Arnold, Axel; Holm, Christian
The Journal of Chemical Physics, Vol. 129, Issue 20
DOI: 10.1063/1.3021064

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model
journal, September 2005

Vorobyov, Igor V.; Anisimov, Victor M.; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 109, Issue 40
DOI: 10.1021/jp053182y

Molecular polarizabilities calculated with a modified dipole interaction
journal, August 1981

Thole, B. T.
Chemical Physics, Vol. 59, Issue 3
DOI: 10.1016/0301-0104(81)85176-2

Water Structure from Scattering Experiments and Simulation
journal, August 2002

Head-Gordon, Teresa; Hura, Greg
Chemical Reviews, Vol. 102, Issue 8
DOI: 10.1021/cr0006831

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field
journal, January 2014

Mondal, Anirban; Balasubramanian, Sundaram
The Journal of Physical Chemistry B, Vol. 118, Issue 12
DOI: 10.1021/jp500296x

Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law
journal, May 2007

Picálek, Jan; Kolafa, Jiří
Journal of Molecular Liquids, Vol. 134, Issue 1-3
DOI: 10.1016/j.molliq.2006.12.015

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries
journal, April 2010

Tyagi, Sandeep; Süzen, Mehmet; Sega, Marcello
The Journal of Chemical Physics, Vol. 132, Issue 15
DOI: 10.1063/1.3376011

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids
journal, June 2014

Starovoytov, Oleg N.; Torabifard, Hedieh; Cisneros, G. Andrés
The Journal of Physical Chemistry B, Vol. 118, Issue 25
DOI: 10.1021/jp503347f

On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra
journal, November 2008

Schröder, C.; Hunger, J.; Stoppa, A.
The Journal of Chemical Physics, Vol. 129, Issue 18
DOI: 10.1063/1.3002563

Gaussian Multipole Model (GMM)
journal, November 2009

Elking, Dennis M.; Cisneros, G. Andrés; Piquemal, Jean-Philip
Journal of Chemical Theory and Computation, Vol. 6, Issue 1
DOI: 10.1021/ct900348b

Modeling Insight into Battery Electrolyte Electrochemical Stability and Interfacial Structure
journal, November 2017

Borodin, Oleg; Ren, Xiaoming; Vatamanu, Jenel
Accounts of Chemical Research, Vol. 50, Issue 12
DOI: 10.1021/acs.accounts.7b00486

Distributed multipole analysis, or how to describe a molecular charge distribution
journal, October 1981

Stone, A. J.
Chemical Physics Letters, Vol. 83, Issue 2
DOI: 10.1016/0009-2614(81)85452-8

Optimized intermolecular potential functions for liquid alcohols
journal, March 1986

Jorgensen, William L.
The Journal of Physical Chemistry, Vol. 90, Issue 7
DOI: 10.1021/j100398a015

Temperature and Pressure Dependence of the AMOEBA Water Model
journal, September 2004

Ren, Pengyu; Ponder, Jay W.
The Journal of Physical Chemistry B, Vol. 108, Issue 35
DOI: 10.1021/jp0484332

Electrode Models for Ionic Liquid-Based Capacitors
journal, September 2015

Breitsprecher, Konrad; Szuttor, Kai; Holm, Christian
The Journal of Physical Chemistry C, Vol. 119, Issue 39
DOI: 10.1021/acs.jpcc.5b06046

Molecular mechanics. The MM3 force field for hydrocarbons. 1
journal, November 1989

Allinger, Norman L.; Yuh, Young H.; Lii, Jenn Huei
Journal of the American Chemical Society, Vol. 111, Issue 23
DOI: 10.1021/ja00205a001

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
journal, September 2014

Laury, Marie L.; Wang, Lee-Ping; Pande, Vijay S.
The Journal of Physical Chemistry B, Vol. 119, Issue 29
DOI: 10.1021/jp510896n

Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model
journal, May 2017

Ganguly, Abir; Boulanger, Eliot; Thiel, Walter
Journal of Chemical Theory and Computation, Vol. 13, Issue 6
DOI: 10.1021/acs.jctc.7b00016

The Statistical Mechanical Theory of Solutions. I
journal, June 1951

Kirkwood, John G.; Buff, Frank P.
The Journal of Chemical Physics, Vol. 19, Issue 6
DOI: 10.1063/1.1748352

Potential-Induced Ordering Transition of the Adsorbed Layer at the Ionic Liquid/Electrified Metal Interface
journal, July 2010

Tazi, Sami; Salanne, Mathieu; Simon, Christian
The Journal of Physical Chemistry B, Vol. 114, Issue 25
DOI: 10.1021/jp1030448

Iterative Methods for Sparse Linear Systems
book, January 2003

Saad, Yousef
DOI: 10.1137/1.9780898718003

“Solvent-in-salt” systems for design of new materials in chemistry, biology and energy research
journal, January 2018

Azov, Vladimir A.; Egorova, Ksenia S.; Seitkalieva, Marina M.
Chemical Society Reviews, Vol. 47, Issue 4
DOI: 10.1039/C7CS00547D

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
journal, January 2009

Vanommeslaeghe, K.; Hatcher, E.; Acharya, C.
Journal of Computational Chemistry
DOI: 10.1002/jcc.21367

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations
journal, March 2014

Lipparini, Filippo; Lagardère, Louis; Stamm, Benjamin
Journal of Chemical Theory and Computation, Vol. 10, Issue 4
DOI: 10.1021/ct401096t

Impact of anisotropy on the structure and dynamics of ionic liquids: A computational study of 1-butyl-3-methyl-imidazolium trifluoroacetate
journal, July 2007

Schröder, C.; Rudas, T.; Neumayr, G.
The Journal of Chemical Physics, Vol. 127, Issue 4
DOI: 10.1063/1.2754690

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics
journal, October 2014

Marjolin, Aude; Gourlaouen, Christophe; Clavaguéra, Carine
Journal of Molecular Modeling, Vol. 20, Issue 10
DOI: 10.1007/s00894-014-2471-6

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
journal, November 2015

Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa
The Journal of Chemical Physics, Vol. 143, Issue 17
DOI: 10.1063/1.4933375

Polarizable Six-Point Water Models from Computational and Empirical Optimization
journal, January 2014

Tröster, Philipp; Lorenzen, Konstantin; Tavan, Paul
The Journal of Physical Chemistry B, Vol. 118, Issue 6
DOI: 10.1021/jp4125765

Optimized intermolecular potential functions for liquid hydrocarbons
journal, October 1984

Jorgensen, William L.; Madura, Jeffry D.; Swenson, Carol J.
Journal of the American Chemical Society, Vol. 106, Issue 22
DOI: 10.1021/ja00334a030

Development of Many−Body Polarizable Force Fields for Li-Battery Components: 1. Ether, Alkane, and Carbonate-Based Solvents
journal, March 2006

Borodin, Oleg; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 110, Issue 12
DOI: 10.1021/jp055079e

Validating a polarizable model for the glass-forming liquid Ca0.4K0.6(NO3)1.4 by ab initio calculations
journal, September 2000

Ribeiro, Mauro C. C.; Almeida, Luiz C. J.
The Journal of Chemical Physics, Vol. 113, Issue 11
DOI: 10.1063/1.1289147

Six-site polarizable model of water based on the classical Drude oscillator
journal, January 2013

Yu, Wenbo; Lopes, Pedro E. M.; Roux, Benoît
The Journal of Chemical Physics, Vol. 138, Issue 3
DOI: 10.1063/1.4774577

Structure and Nanostructure in Ionic Liquids
journal, June 2015

Hayes, Robert; Warr, Gregory G.; Atkin, Rob
Chemical Reviews, Vol. 115, Issue 13
DOI: 10.1021/cr500411q

“Water-in-Salt” Electrolyte Makes Aqueous Sodium-Ion Battery Safe, Green, and Long-Lasting
journal, July 2017

Suo, Liumin; Borodin, Oleg; Wang, Yuesheng
Advanced Energy Materials, Vol. 7, Issue 21
DOI: 10.1002/aenm.201701189

Nuclear magnetic resonance studies on the rotational and translational motions of ionic liquids composed of 1-ethyl-3-methylimidazolium cation and bis(trifluoromethanesulfonyl)amide and bis(fluorosulfonyl)amide anions and their binary systems including lithium salts
journal, August 2011

Hayamizu, Kikuko; Tsuzuki, Seiji; Seki, Shiro
The Journal of Chemical Physics, Vol. 135, Issue 8
DOI: 10.1063/1.3625923

Electrochemical interface between an ionic liquid and a model metallic electrode
journal, February 2007

Reed, Stewart K.; Lanning, Oliver J.; Madden, Paul A.
The Journal of Chemical Physics, Vol. 126, Issue 8
DOI: 10.1063/1.2464084

Polarizability in ionic liquid simulations causes hidden breakdown of linear response theory
journal, January 2019

Heid, Esther; Schröder, Christian
Physical Chemistry Chemical Physics, Vol. 21, Issue 3
DOI: 10.1039/C8CP06569A

Properties of atoms in molecules: Atomic polarizabilities
journal, November 1990

Laidig, Keith E.; Bader, Richard F. W.
The Journal of Chemical Physics, Vol. 93, Issue 10
DOI: 10.1063/1.459444

Investigating polarization effects of CO2 adsorption in MgMOF-74
journal, July 2016

Becker, Tim M.; Dubbeldam, David; Lin, Li-Chiang
Journal of Computational Science, Vol. 15
DOI: 10.1016/j.jocs.2015.08.010

Charge Me Slowly, I Am in a Hurry: Optimizing Charge–Discharge Cycles in Nanoporous Supercapacitors
journal, August 2018

Breitsprecher, Konrad; Holm, Christian; Kondrat, Svyatoslav
ACS Nano, Vol. 12, Issue 10
DOI: 10.1021/acsnano.8b04785

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II. Toward Massively Parallel Computations Using Smooth Particle Mesh Ewald
journal, May 2015

Lagardère, Louis; Lipparini, Filippo; Polack, Étienne
Journal of Chemical Theory and Computation, Vol. 11, Issue 6
DOI: 10.1021/acs.jctc.5b00171

Mesh-free hierarchical clustering methods for fast evaluation of electrostatic interactions of point multipoles
journal, October 2017

Boateng, H. A.
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.4990552

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?
journal, December 2012

Merlet, Céline; Péan, Clarisse; Rotenberg, Benjamin
The Journal of Physical Chemistry Letters, Vol. 4, Issue 2
DOI: 10.1021/jz3019226

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
journal, January 2010

Yu, Haibo; Whitfield, Troy W.; Harder, Edward
Journal of Chemical Theory and Computation, Vol. 6, Issue 3
DOI: 10.1021/ct900576a

Polarizabilities of Solvents from the Chemical Composition
journal, September 2002

Bosque, Ramón; Sales, Joaquim
Journal of Chemical Information and Computer Sciences, Vol. 42, Issue 5
DOI: 10.1021/ci025528x

Li ⁺ Transport in Lithium Sulfonylimide−Oligo(ethylene oxide) Ionic Liquids and Oligo(ethylene oxide) Doped with LiTFSI
journal, November 2006

Borodin, Oleg; Smith, G. D.; Geiculescu, Olt
The Journal of Physical Chemistry B, Vol. 110, Issue 47
DOI: 10.1021/jp0653104

The Polarizability of Point-Polarizable Water Models: Density Functional Theory/Molecular Mechanics Results ^†
journal, May 2008

Schropp, Bernhard; Tavan, Paul
The Journal of Physical Chemistry B, Vol. 112, Issue 19
DOI: 10.1021/jp0757356

Additivity of atomic static polarizabilities and dispersion coefficients
journal, January 1982

Kang, Young Kee; Jhon, Mu Shik
Theoretica Chimica Acta, Vol. 61, Issue 1
DOI: 10.1007/BF00573863

Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids
journal, September 2006

Cadena, Cesar; Maginn, Edward J.
The Journal of Physical Chemistry B, Vol. 110, Issue 36
DOI: 10.1021/jp0629036

A Refined All-Atom Model for the Ionic Liquid 1- n -Butyl 3-Methylimidazolium bis(Trifluoromethylsulfonyl)imide [bmim][Tf ₂ N]
journal, December 2007

Zhao, Wei; Eslami, Hossein; Cavalcanti, Welchy Leite
Zeitschrift für Physikalische Chemie, Vol. 221, Issue 11-12
DOI: 10.1524/zpch.2007.221.11-12.1647

Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions
journal, January 2001

Borodin, Oleg; Smith, Grant D.; Jaffe, Richard L.
Journal of Computational Chemistry, Vol. 22, Issue 6
DOI: 10.1002/jcc.1033

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion
journal, November 2016

Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.
Journal of Chemical Theory and Computation, Vol. 12, Issue 12
DOI: 10.1021/acs.jctc.6b00824

The midpoint method for parallelization of particle simulations
journal, May 2006

Bowers, Kevin J.; Dror, Ron O.; Shaw, David E.
The Journal of Chemical Physics, Vol. 124, Issue 18
DOI: 10.1063/1.2191489

Structure and dynamics of electrical double layers in organic electrolytes
journal, January 2010

Feng, Guang; Huang, Jingsong; Sumpter, Bobby G.
Physical Chemistry Chemical Physics, Vol. 12, Issue 20
DOI: 10.1039/c000451k

Collective rotational dynamics in ionic liquids: A computational and experimental study of 1-butyl-3-methyl-imidazolium tetrafluoroborate
journal, February 2007

Schröder, C.; Wakai, C.; Weingärtner, H.
The Journal of Chemical Physics, Vol. 126, Issue 8
DOI: 10.1063/1.2464057

Solvation of Uranium Hexachloro Complexes in Room-Temperature Ionic Liquids. A Molecular Dynamics Investigation in Two Liquids ^†
journal, May 2007

Schurhammer, Rachel; Wipff, Georges
The Journal of Physical Chemistry B, Vol. 111, Issue 18
DOI: 10.1021/jp0663154

The London—van der Waals attraction between spherical particles
journal, October 1937

Hamaker, H. C.
Physica, Vol. 4, Issue 10
DOI: 10.1016/S0031-8914(37)80203-7

Hydration and Ion Pairing in Aqueous Mg ²⁺ and Zn ²⁺ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations
journal, October 2017

Duboué-Dijon, Elise; Mason, Philip E.; Fischer, Henry E.
The Journal of Physical Chemistry B, Vol. 122, Issue 13
DOI: 10.1021/acs.jpcb.7b09612

Cooperativity in ionic liquids
journal, May 2006

Koßmann, Simone; Thar, Jens; Kirchner, Barbara
The Journal of Chemical Physics, Vol. 124, Issue 17
DOI: 10.1063/1.2191493

The fast multipole method and point dipole moment polarizable force fields
journal, January 2015

Coles, Jonathan P.; Masella, Michel
The Journal of Chemical Physics, Vol. 142, Issue 2
DOI: 10.1063/1.4904922

Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field
journal, June 2014

Savelyev, Alexey; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 118, Issue 24
DOI: 10.1021/jp503469s

Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF ₄ ]
journal, September 2014

Haskins, Justin B.; Bennett, William R.; Wu, James J.
The Journal of Physical Chemistry B, Vol. 118, Issue 38
DOI: 10.1021/jp5061705

The QM-MM interface for CHARMM-deMon
journal, January 2009

Lev, Bogdan; Zhang, Rui; de la Lande, AurÃ©lien
Journal of Computational Chemistry
DOI: 10.1002/jcc.21387

Molecular Dynamics Simulation of the Ionic Liquid N -Ethyl- N,N -dimethyl- N -(2-methoxyethyl)ammonium Bis(trifluoromethanesulfonyl)imide
journal, October 2007

Siqueira, Leonardo J. A.; Ribeiro, Mauro C. C.
The Journal of Physical Chemistry B, Vol. 111, Issue 40
DOI: 10.1021/jp074840c

Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion
journal, December 1999

Stuart, Steven J.; Berne, B. J.
The Journal of Physical Chemistry A, Vol. 103, Issue 49
DOI: 10.1021/jp991671q

Key Role of the Polarization Anisotropy of Water in Modeling Classical Polarizable Force Fields
journal, August 2007

Piquemal, Jean-Philip; Chelli, Riccardo; Procacci, Piero
The Journal of Physical Chemistry A, Vol. 111, Issue 33
DOI: 10.1021/jp072687g

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom
journal, February 2010

Zhao, Dong-Xia; Liu, Cui; Wang, Fang-Fang
Journal of Chemical Theory and Computation, Vol. 6, Issue 3
DOI: 10.1021/ct9006647

Supercapacitor Capacitance Exhibits Oscillatory Behavior as a Function of Nanopore Size
journal, October 2011

Feng, Guang; Cummings, Peter T.
The Journal of Physical Chemistry Letters, Vol. 2, Issue 22
DOI: 10.1021/jz201312e

A polarizable model of water for molecular dynamics simulations of biomolecules
journal, January 2006

Lamoureux, Guillaume; Harder, Edward; Vorobyov, Igor V.
Chemical Physics Letters, Vol. 418, Issue 1-3
DOI: 10.1016/j.cplett.2005.10.135

A fast algorithm for particle simulations
journal, December 1987

Greengard, L.; Rokhlin, V.
Journal of Computational Physics, Vol. 73, Issue 2
DOI: 10.1016/0021-9991(87)90140-9

Systematic Improvement of a Classical Molecular Model of Water
journal, August 2013

Wang, Lee-Ping; Head-Gordon, Teresa; Ponder, Jay W.
The Journal of Physical Chemistry B, Vol. 117, Issue 34
DOI: 10.1021/jp403802c

Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
journal, January 2003

Kolafa, Ji?�
Journal of Computational Chemistry, Vol. 25, Issue 3
DOI: 10.1002/jcc.10385

Ions in solutions: Determining their polarizabilities from first-principles
journal, January 2011

Molina, John J.; Lectez, Sébastien; Tazi, Sami
The Journal of Chemical Physics, Vol. 134, Issue 1
DOI: 10.1063/1.3518101

Structure of the Liquid−Vacuum Interface of Room-Temperature Ionic Liquids: A Molecular Dynamics Study
journal, February 2006

Yan, Tianying; Li, Shu; Jiang, Wei
The Journal of Physical Chemistry B, Vol. 110, Issue 4
DOI: 10.1021/jp055890p

C ₆ Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1–6 of the Periodic Table
journal, July 2016

Gould, Tim; Bučko, Tomáš
Journal of Chemical Theory and Computation, Vol. 12, Issue 8
DOI: 10.1021/acs.jctc.6b00361

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
journal, July 2005

Piquemal, Jean-Philip; Marquez, Antonio; Parisel, Olivier
Journal of Computational Chemistry, Vol. 26, Issue 10
DOI: 10.1002/jcc.20242

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model
journal, September 2014

Huang, Jing; Lopes, Pedro E. M.; Roux, Benoît
The Journal of Physical Chemistry Letters, Vol. 5, Issue 18
DOI: 10.1021/jz501315h

Computer simulations of ionic liquids at electrochemical interfaces
journal, January 2013

Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A.
Physical Chemistry Chemical Physics, Vol. 15, Issue 38
DOI: 10.1039/c3cp52088a

Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers
journal, August 2009

Baker, Christopher M.; MacKerell, Alexander D.
Journal of Molecular Modeling, Vol. 16, Issue 3
DOI: 10.1007/s00894-009-0572-4

Structural Transitions at Ionic Liquid Interfaces
journal, December 2015

Rotenberg, Benjamin; Salanne, Mathieu
The Journal of Physical Chemistry Letters, Vol. 6, Issue 24
DOI: 10.1021/acs.jpclett.5b01889

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
journal, August 2017

Loco, Daniele; Lagardère, Louis; Caprasecca, Stefano
Journal of Chemical Theory and Computation, Vol. 13, Issue 9
DOI: 10.1021/acs.jctc.7b00572

On the molecular origin of supercapacitance in nanoporous carbon electrodes
journal, March 2012

Merlet, Céline; Rotenberg, Benjamin; Madden, Paul A.
Nature Materials, Vol. 11, Issue 4
DOI: 10.1038/nmat3260

How polarizabilities and C ₆ coefficients actually vary with atomic volume
journal, August 2016

Gould, Tim
The Journal of Chemical Physics, Vol. 145, Issue 8
DOI: 10.1063/1.4961643

A refined polarizable water model for the coarse-grained MARTINI force field with long-range electrostatic interactions
journal, February 2017

Michalowsky, Julian; Schäfer, Lars V.; Holm, Christian
The Journal of Chemical Physics, Vol. 146, Issue 5
DOI: 10.1063/1.4974833

Polarizable Drude Model with s -Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields
journal, October 2018

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul J.; Caleman, Carl
Journal of Chemical Theory and Computation, Vol. 14, Issue 11
DOI: 10.1021/acs.jctc.8b00430

Mechanism of Ion Transport in Amorphous Poly(ethylene oxide)/LiTFSI from Molecular Dynamics Simulations
journal, February 2006

Borodin, Oleg; Smith, Grant D.
Macromolecules, Vol. 39, Issue 4
DOI: 10.1021/ma052277v

Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions
journal, June 2008

Lu, Zhenyu; Zhang, Yingkai
Journal of Chemical Theory and Computation, Vol. 4, Issue 8
DOI: 10.1021/ct800116e

The structural origin of anomalous properties of liquid water
journal, December 2015

Nilsson, Anders; Pettersson, Lars G. M.
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms9998

Polarizability versus mobility: atomistic force field for ionic liquids
journal, January 2011

Chaban, Vitaly
Physical Chemistry Chemical Physics, Vol. 13, Issue 35
DOI: 10.1039/c1cp21379b

The polarizable point dipoles method with electrostatic damping: Implementation on a model system
journal, December 2010

Sala, Jonàs; Guàrdia, Elvira; Masia, Marco
The Journal of Chemical Physics, Vol. 133, Issue 23
DOI: 10.1063/1.3511713

Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field
journal, December 2003

Grossfield, Alan; Ren, Pengyu; Ponder, Jay W.
Journal of the American Chemical Society, Vol. 125, Issue 50
DOI: 10.1021/ja037005r

Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN)
journal, March 2008

Jiang, Wei; Yan, Tianying; Wang, Yanting
The Journal of Physical Chemistry B, Vol. 112, Issue 10
DOI: 10.1021/jp710653g

A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes
journal, May 2018

Lourenço, Tuanan C.; Zhang, Yong; Costa, Luciano T.
The Journal of Chemical Physics, Vol. 148, Issue 19
DOI: 10.1063/1.5016276

Efficient Handling of Gaussian Charge Distributions: An Application to Polarizable Molecular Models
journal, November 2014

Kiss, Péter T.; Sega, Marcello; Baranyai, András
Journal of Chemical Theory and Computation, Vol. 10, Issue 12
DOI: 10.1021/ct5009069

On the Structure and Dynamics of Ionic Liquids
journal, February 2004

Del Pópolo, Mario G.; Voth, Gregory A.
The Journal of Physical Chemistry B, Vol. 108, Issue 5
DOI: 10.1021/jp0364699

Additive polarizabilities in ionic liquids
journal, January 2016

Bernardes, Carlos E. S.; Shimizu, Karina; Lopes, José Nuno Canongia
Physical Chemistry Chemical Physics, Vol. 18, Issue 3
DOI: 10.1039/C5CP06595J

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field
journal, March 2010

Baker, Christopher M.; Lopes, Pedro E. M.; Zhu, Xiao
Journal of Chemical Theory and Computation, Vol. 6, Issue 4
DOI: 10.1021/ct9005773

Additivity methods in molecular polarizability
journal, November 1990

Miller, Kenneth J.
Journal of the American Chemical Society, Vol. 112, Issue 23
DOI: 10.1021/ja00179a044

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations
journal, June 2014

Chaudret, Robin; Gresh, Nohad; Narth, Christophe
The Journal of Physical Chemistry A, Vol. 118, Issue 35
DOI: 10.1021/jp5051657

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials
journal, March 2009

Ohtori, Norikazu; Salanne, Mathieu; Madden, Paul A.
The Journal of Chemical Physics, Vol. 130, Issue 10
DOI: 10.1063/1.3086856

An Evaluation of Harmonic Vibrational Frequency Scale Factors
journal, November 2007

Merrick, Jeffrey P.; Moran, Damian; Radom, Leo
The Journal of Physical Chemistry A, Vol. 111, Issue 45
DOI: 10.1021/jp073974n

Structure and Properties of Neat Liquids Using Nonadditive Molecular Dynamics: Water, Methanol, and N-Methylacetamide
journal, April 1995

Caldwell, James W.; Kollman, Peter A.
The Journal of Physical Chemistry, Vol. 99, Issue 16
DOI: 10.1021/j100016a067

Massively Parallel Implementation of Divide-and-Conquer Jacobi Iterations Using Particle-Mesh Ewald for Force Field Polarization
journal, May 2018

Nocito, Dominique; Beran, Gregory J. O.
Journal of Chemical Theory and Computation, Vol. 14, Issue 7
DOI: 10.1021/acs.jctc.8b00328

The ReaxFF reactive force-field: development, applications and future directions
journal, March 2016

Senftle, Thomas P.; Hong, Sungwook; Islam, Md Mahbubul
npj Computational Materials, Vol. 2, Issue 1
DOI: 10.1038/npjcompumats.2015.11

Modelling the electric double layer at electrode/electrolyte interfaces
journal, April 2019

Groß, Axel; Sakong, Sung
Current Opinion in Electrochemistry, Vol. 14
DOI: 10.1016/j.coelec.2018.09.005

The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids
journal, January 2014

Wu, Yang; Li, Yao; Hu, Na
Physical Chemistry Chemical Physics, Vol. 16, Issue 6
DOI: 10.1039/c3cp54111h

A polarizable MARTINI model for monovalent ions in aqueous solution
journal, October 2018

Michalowsky, Julian; Zeman, Johannes; Holm, Christian
The Journal of Chemical Physics, Vol. 149, Issue 16
DOI: 10.1063/1.5028354

Atom Substitution Effects of [XF ₆ ] ⁻ in Ionic Liquids. 2. Theoretical Study
journal, July 2009

Ishida, Tateki; Nishikawa, Keiko; Shirota, Hideaki
The Journal of Physical Chemistry B, Vol. 113, Issue 29
DOI: 10.1021/jp8098818

Concentrated electrolytes: decrypting electrolyte properties and reassessing Al corrosion mechanisms
journal, January 2014

McOwen, Dennis W.; Seo, Daniel M.; Borodin, Oleg
Energy Environ. Sci., Vol. 7, Issue 1
DOI: 10.1039/C3EE42351D

Evaluating excited state atomic polarizabilities of chromophores
journal, January 2018

Heid, Esther; Hunt, Patricia A.; Schröder, Christian
Physical Chemistry Chemical Physics, Vol. 20, Issue 13
DOI: 10.1039/C7CP08549D

Electric potential calculation in molecular simulation of electric double layer capacitors
journal, September 2016

Wang, Zhenxing; Olmsted, David L.; Asta, Mark
Journal of Physics: Condensed Matter, Vol. 28, Issue 46
DOI: 10.1088/0953-8984/28/46/464006

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
journal, October 2004

Yeh, In-Chul; Hummer, Gerhard
The Journal of Physical Chemistry B, Vol. 108, Issue 40
DOI: 10.1021/jp0477147

Simulation of Ca ²⁺ and Mg ²⁺ Solvation Using Polarizable Atomic Multipole Potential
journal, September 2006

Jiao, Dian; King, Christopher; Grossfield, Alan
The Journal of Physical Chemistry B, Vol. 110, Issue 37
DOI: 10.1021/jp062230r

A comparative study of room temperature ionic liquids and their organic solvent mixtures near charged electrodes
journal, September 2016

Vatamanu, Jenel; Vatamanu, Mihaela; Borodin, Oleg
Journal of Physics: Condensed Matter, Vol. 28, Issue 46
DOI: 10.1088/0953-8984/28/46/464002

On the Influence of Surface Topography on the Electric Double Layer Structure and Differential Capacitance of Graphite/Ionic Liquid Interfaces
journal, August 2011

Vatamanu, Jenel; Cao, Liulei; Borodin, Oleg
The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
DOI: 10.1021/jz200879a

Theoretical study of the hydrated Gd3+ ion: Structure, dynamics, and charge transfer
journal, February 2006

Clavaguéra, Carine; Calvo, Florent; Dognon, Jean-Pierre
The Journal of Chemical Physics, Vol. 124, Issue 7
DOI: 10.1063/1.2167647

Molecular Dynamics Simulations of Water with Novel Shell-Model Potentials
journal, April 2001

van Maaren, Paul J.; van der Spoel, David
The Journal of Physical Chemistry B, Vol. 105, Issue 13
DOI: 10.1021/jp003843l

Using Spectroscopic Data on Imidazolium Cation Conformations To Test a Molecular Force Field for Ionic Liquids
journal, April 2006

Canongia Lopes, José N. A.; Pádua, Agílio A. H.
The Journal of Physical Chemistry B, Vol. 110, Issue 14
DOI: 10.1021/jp057533k

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry
journal, January 2016

Borodin, Oleg; Olguin, Marco; Ganesh, P.
Physical Chemistry Chemical Physics, Vol. 18, Issue 1
DOI: 10.1039/C5CP05121E

Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs
journal, June 2017

Harger, Matthew; Li, Daniel; Wang, Zhi
Journal of Computational Chemistry, Vol. 38, Issue 23
DOI: 10.1002/jcc.24853

Monte Carlo Simulations of Gas Solubility in the Ionic Liquid 1- n -Butyl-3-methylimidazolium Hexafluorophosphate
journal, May 2005

Shah, Jindal K.; Maginn, Edward J.
The Journal of Physical Chemistry B, Vol. 109, Issue 20
DOI: 10.1021/jp0442089

An application of the consistent charge equilibration (CQEq) method to guanidinium ionic liquid systems
journal, May 2008

Tanaka, Masato; Siehl, Hans-Ullrich
Chemical Physics Letters, Vol. 457, Issue 1-3
DOI: 10.1016/j.cplett.2008.03.087

Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids
journal, May 2017

Pádua, Agílio A. H.
The Journal of Chemical Physics, Vol. 146, Issue 20
DOI: 10.1063/1.4983687

Relation between Heat of Vaporization, Ion Transport, Molar Volume, and Cation−Anion Binding Energy for Ionic Liquids
journal, September 2009

Borodin, Oleg
The Journal of Physical Chemistry B, Vol. 113, Issue 36
DOI: 10.1021/jp9070357

Polarisabilities of alkylimidazolium ionic liquids
journal, January 2013

Bica, Katharina; Deetlefs, Maggel; Schröder, Christian
Physical Chemistry Chemical Physics, Vol. 15, Issue 8
DOI: 10.1039/c3cp43867h

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
journal, July 2017

Eastman, Peter; Swails, Jason; Chodera, John D.
PLOS Computational Biology, Vol. 13, Issue 7
DOI: 10.1371/journal.pcbi.1005659

Capturing Many-Body Interactions with Classical Dipole Induction Models
journal, May 2017

Liu, Chengwen; Qi, Rui; Wang, Qiantao
Journal of Chemical Theory and Computation, Vol. 13, Issue 6
DOI: 10.1021/acs.jctc.7b00225

Molecular Multipole Potential Energy Functions for Water
journal, November 2015

Tan, Ming-Liang; Tran, Kelly N.; Pickard, Frank C.
The Journal of Physical Chemistry B, Vol. 120, Issue 8
DOI: 10.1021/acs.jpcb.5b09565

Collective translational motions and cage relaxations in molecular ionic liquids
journal, July 2011

Schröder, Christian
The Journal of Chemical Physics, Vol. 135, Issue 2
DOI: 10.1063/1.3601750

QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics
journal, April 2007

Chen, Jiahao; Martínez, Todd J.
Chemical Physics Letters, Vol. 438, Issue 4-6
DOI: 10.1016/j.cplett.2007.02.065

Computational Study of Room Temperature Molten Salts Composed by 1-Alkyl-3-methylimidazolium CationsForce-Field Proposal and Validation
journal, November 2002

de Andrade, Jones; Böes, Elvis S.; Stassen, Hubert
The Journal of Physical Chemistry B, Vol. 106, Issue 51
DOI: 10.1021/jp0216629

Ramifications of Water-in-Salt Interfacial Structure at Charged Electrodes for Electrolyte Electrochemical Stability
journal, August 2017

Vatamanu, Jenel; Borodin, Oleg
The Journal of Physical Chemistry Letters, Vol. 8, Issue 18
DOI: 10.1021/acs.jpclett.7b01879

Langevin behavior of the dielectric decrement in ionic liquid water mixtures
journal, January 2018

Heid, Esther; Docampo-Álvarez, Borja; Varela, Luis M.
Physical Chemistry Chemical Physics, Vol. 20, Issue 22
DOI: 10.1039/C8CP02111B

Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
journal, July 2011

Russo, Michael F.; van Duin, Adri C. T.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 14
DOI: 10.1016/j.nimb.2010.12.053

Polarization effects in molecular mechanical force fields
journal, July 2009

Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong
Journal of Physics: Condensed Matter, Vol. 21, Issue 33
DOI: 10.1088/0953-8984/21/33/333102

A Kirkwood-Buff derived force field for amides
journal, October 2006

Kang, Myungshim; Smith, Paul E.
Journal of Computational Chemistry, Vol. 27, Issue 13
DOI: 10.1002/jcc.20441

The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids
journal, April 2015

Sprenger, K. G.; Jaeger, Vance W.; Pfaendtner, Jim
The Journal of Physical Chemistry B, Vol. 119, Issue 18
DOI: 10.1021/acs.jpcb.5b00689

Interfacial properties of semifluorinated alkane diblock copolymers
journal, June 2008

Pierce, Flint; Tsige, Mesfin; Borodin, Oleg
The Journal of Chemical Physics, Vol. 128, Issue 21
DOI: 10.1063/1.2924120

Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator
journal, December 2015

Dequidt, Alain; Devémy, Julien; Pádua, Agílio A. H.
Journal of Chemical Information and Modeling, Vol. 56, Issue 1
DOI: 10.1021/acs.jcim.5b00612

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
journal, February 2012

Dommert, Florian; Wendler, Katharina; Berger, Robert
ChemPhysChem, Vol. 13, Issue 7
DOI: 10.1002/cphc.201100997

LiTFSI Structure and Transport in Ethylene Carbonate from Molecular Dynamics Simulations
journal, March 2006

Borodin, Oleg; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 110, Issue 10
DOI: 10.1021/jp056249q

Competition among Li ⁺ , Na ⁺ , K ⁺ , and Rb ⁺ Monovalent Ions for DNA in Molecular Dynamics Simulations Using the Additive CHARMM36 and Drude Polarizable Force Fields
journal, March 2015

Savelyev, Alexey; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 119, Issue 12
DOI: 10.1021/acs.jpcb.5b00683

Refined potential model for atomistic simulations of ionic liquid [bmim][PF6]
journal, September 2007

Bhargava, B. L.; Balasubramanian, S.
The Journal of Chemical Physics, Vol. 127, Issue 11
DOI: 10.1063/1.2772268

Effects of Polarizability on the Hydration of the Chloride Ion
journal, January 1996

Stuart, Steven J.; Berne, B. J.
The Journal of Physical Chemistry, Vol. 100, Issue 29
DOI: 10.1021/jp961076d

Dielectric spectra of ionic liquids and their conversion to solvation dynamics: a detailed computational analysis of polarizable systems
journal, January 2014

Schmollngruber, Michael; Schröder, Christian; Steinhauser, Othmar
Phys. Chem. Chem. Phys., Vol. 16, Issue 22
DOI: 10.1039/C4CP01236D

Molecular dynamics study of thermodynamic stability and dynamics of [Li(glyme)]+ complex in lithium-glyme solvate ionic liquids
journal, January 2018

Shinoda, Wataru; Hatanaka, Yuta; Hirakawa, Masashi
The Journal of Chemical Physics, Vol. 148, Issue 19
DOI: 10.1063/1.5009814

Electronic continuum model for molecular dynamics simulations
journal, February 2009

Leontyev, I. V.; Stuchebrukhov, A. A.
The Journal of Chemical Physics, Vol. 130, Issue 8
DOI: 10.1063/1.3060164

Cation effect on small phosphonium based ionic liquid electrolytes with high concentrations of lithium salt
journal, May 2018

Chen, Fangfang; Kerr, Robert; Forsyth, Maria
The Journal of Chemical Physics, Vol. 148, Issue 19
DOI: 10.1063/1.5016460

Efficient Algorithms for Electrostatic Interactions Including Dielectric Contrasts
journal, October 2013

Arnold, Axel; Breitsprecher, Konrad; Fahrenberger, Florian
Entropy, Vol. 15, Issue 12
DOI: 10.3390/e15114569

Reduced and quenched polarizabilities of interior atoms in molecules
journal, January 2013

Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
Chemical Science, Vol. 4, Issue 6
DOI: 10.1039/c3sc50242b

Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies
journal, March 2012

Marjolin, Aude; Gourlaouen, Christophe; Clavaguéra, Carine
Theoretical Chemistry Accounts, Vol. 131, Issue 4
DOI: 10.1007/s00214-012-1198-7

Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model
journal, January 2010

Zhu, Xiao; Mackerell, Alexander D.
Journal of Computational Chemistry
DOI: 10.1002/jcc.21527

Polarization effects on the solvation dynamics of coumarin C153 in ionic liquids: Components and their cross-correlations
journal, May 2013

Schmollngruber, Michael; Schröder, Christian; Steinhauser, Othmar
The Journal of Chemical Physics, Vol. 138, Issue 20
DOI: 10.1063/1.4807013

Accounting for polarization in molecular simulation
journal, November 2005

Yu, Haibo; van Gunsteren, Wilfred F.
Computer Physics Communications, Vol. 172, Issue 2
DOI: 10.1016/j.cpc.2005.01.022

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
journal, November 2006

Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.
The Journal of Chemical Physics, Vol. 125, Issue 18
DOI: 10.1063/1.2363374

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach
journal, October 2013

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong
Journal of Chemical Theory and Computation, Vol. 9, Issue 11
DOI: 10.1021/ct400698y

A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities
journal, November 1934

Mulliken, Robert S.
The Journal of Chemical Physics, Vol. 2, Issue 11
DOI: 10.1063/1.1749394

Ionic dynamics in the glass-forming liquid ${Ca}_{0.4} K_{0.6} {(N O}_{3})_{1.4} :$ A molecular dynamics study with a polarizable model
journal, February 2001

Ribeiro, Mauro C. C.
Physical Review B, Vol. 63, Issue 9
DOI: 10.1103/PhysRevB.63.094205

Importance of attractive van der Waals contribution in empirical energy function models for the heat of vaporization of polar liquids
journal, December 1991

MacKerell, Alexander D.; Karplus, Martin
The Journal of Physical Chemistry, Vol. 95, Issue 26
DOI: 10.1021/j100179a013

Nanostructural Organization in Ionic Liquids
journal, February 2006

Canongia Lopes, José N. A.; Pádua, Agílio A. H.
The Journal of Physical Chemistry B, Vol. 110, Issue 7
DOI: 10.1021/jp056006y

Simulating polarizable molecular ionic liquids with Drude oscillators
journal, October 2010

Schröder, Christian; Steinhauser, Othmar
The Journal of Chemical Physics, Vol. 133, Issue 15
DOI: 10.1063/1.3493689

Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid
journal, March 2005

Del Pópolo, Mario G.; Lynden-Bell, Ruth M.; Kohanoff, Jorge
The Journal of Physical Chemistry B, Vol. 109, Issue 12
DOI: 10.1021/jp044414g

On the Dynamics of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models II
journal, May 2010

Yan, Tianying; Wang, Yanting; Knox, Craig
The Journal of Physical Chemistry B, Vol. 114, Issue 20
DOI: 10.1021/jp908914d

Comparing reduced partial charge models with polarizable simulations of ionic liquids
journal, January 2012

Schröder, Christian
Physical Chemistry Chemical Physics, Vol. 14, Issue 9
DOI: 10.1039/c2cp23329k

Liquid Structure of the Ionic Liquid 1,3-Dimethylimidazolium Bis{(trifluoromethyl)sulfonyl}amide
journal, June 2006

Deetlefs, Maggel; Hardacre, Christopher; Nieuwenhuyzen, Mark
The Journal of Physical Chemistry B, Vol. 110, Issue 24
DOI: 10.1021/jp060924u

Toward a Separate Reproduction of the Contributions to the Hartree−Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential
journal, March 2007

Piquemal, Jean-Philip; Chevreau, Hilaire; Gresh, Nohad
Journal of Chemical Theory and Computation, Vol. 3, Issue 3
DOI: 10.1021/ct7000182

Electrostatic Damping Functions and the Penetration Energy
journal, June 2011

Stone, Anthony J.
The Journal of Physical Chemistry A, Vol. 115, Issue 25
DOI: 10.1021/jp112251z

A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols
journal, January 2017

Visscher, Koen M.; Vosmeer, C. Ruben; Luirink, Rosa A.
Journal of Computational Chemistry, Vol. 38, Issue 8
DOI: 10.1002/jcc.24702

Tinker 8: Software Tools for Molecular Design
journal, August 2018

Rackers, Joshua A.; Wang, Zhi; Lu, Chao
Journal of Chemical Theory and Computation, Vol. 14, Issue 10
DOI: 10.1021/acs.jctc.8b00529

Polarization Effects in Binary [BMIM ⁺ ][BF ₄ ^– ]/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes
journal, March 2018

McDaniel, Jesse G.
The Journal of Physical Chemistry B, Vol. 122, Issue 15
DOI: 10.1021/acs.jpcb.8b01714

Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids
journal, February 2006

Cadena, Cesar; Zhao, Qi; Snurr, Randall Q.
The Journal of Physical Chemistry B, Vol. 110, Issue 6
DOI: 10.1021/jp056235k

Distributed Multipole Analysis: Stability for Large Basis Sets
journal, September 2005

Stone, Anthony J.
Journal of Chemical Theory and Computation, Vol. 1, Issue 6
DOI: 10.1021/ct050190+

Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability
journal, August 2004

Yan, Tianying; Burnham, Christian J.; Del Pópolo, Mario G.
The Journal of Physical Chemistry B, Vol. 108, Issue 32
DOI: 10.1021/jp047619y

Toward a quantitative theory of Hofmeister phenomena: From quantum effects to thermodynamics
journal, June 2016

Pollard, Travis P.; Beck, Thomas L.
Current Opinion in Colloid & Interface Science, Vol. 23
DOI: 10.1016/j.cocis.2016.06.015

A new model of chemical bonding in ionic melts
journal, April 2012

Chaban, Vitaly V.; Pereverzev, Yuriy V.; Prezhdo, Oleg V.
The Journal of Chemical Physics, Vol. 136, Issue 16
DOI: 10.1063/1.4705668

Mechanisms of Metal Ion Transfer into Room-Temperature Ionic Liquids: The Role of Anion Exchange
journal, December 2003

Jensen, Mark P.; Neuefeind, Jörg; Beitz, James V.
Journal of the American Chemical Society, Vol. 125, Issue 50
DOI: 10.1021/ja037577b

Structure and Dynamics of N -Methyl- N -propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide Ionic Liquid from Molecular Dynamics Simulations
journal, June 2006

Borodin, Oleg; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 110, Issue 23
DOI: 10.1021/jp061593o

The force field for imidazolium-based ionic liquids: Novel anions with polar residues
journal, July 2015

Fileti, Eudes Eterno; Chaban, Vitaly V.
Chemical Physics Letters, Vol. 633
DOI: 10.1016/j.cplett.2015.05.027

Molecular dynamics analysis of the effect of electronic polarization on the structure and single-particle dynamics of mixtures of ionic liquids and lithium salts
journal, November 2016

Lesch, Volker; Montes-Campos, Hadrián; Méndez-Morales, Trinidad
The Journal of Chemical Physics, Vol. 145, Issue 20
DOI: 10.1063/1.4968393

Role of Cation Polarization in holo- and hemi- Directed [Pb(H ₂ O) _n ] ²⁺ Complexes and Development of a Pb ²⁺ Polarizable Force Field
journal, November 2010

Devereux, Mike; van Severen, Marie-Céline; Parisel, Olivier
Journal of Chemical Theory and Computation, Vol. 7, Issue 1
DOI: 10.1021/ct1004005

Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids
journal, May 2010

Borodin, Oleg; Gorecki, W.; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 114, Issue 20
DOI: 10.1021/jp911950q

Molecular structure, reorientational dynamics, and intermolecular interactions in the neat ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
journal, January 2004

Antony, J. H.; Mertens, D.; Breitenstein, Tobias
Pure and Applied Chemistry, Vol. 76, Issue 1
DOI: 10.1351/pac200476010255

On the microscopic fluctuations driving the NMR relaxation of quadrupolar ions in water
journal, November 2015

Carof, Antoine; Salanne, Mathieu; Charpentier, Thibault
The Journal of Chemical Physics, Vol. 143, Issue 19
DOI: 10.1063/1.4935496

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator
journal, November 2013

Lopes, Pedro E. M.; Huang, Jing; Shim, Jihyun
Journal of Chemical Theory and Computation, Vol. 9, Issue 12
DOI: 10.1021/ct400781b

Fluctuating charge normal modes: An algorithm for implementing molecular dynamics simulations with polarizable potentials
journal, January 2005

Olano, L. Renee; Rick, Steven W.
Journal of Computational Chemistry, Vol. 26, Issue 7
DOI: 10.1002/jcc.20212

Intermolecular interactions: Elaboration on an additive procedure including an explicit charge-transfer contribution
journal, January 1986

Gresh, N.; Claverie, P.; Pullman, A.
International Journal of Quantum Chemistry, Vol. 29, Issue 1
DOI: 10.1002/qua.560290110

Electrolyte Solvation and Ionic Association III. Acetonitrile-Lithium Salt Mixtures–Transport Properties
journal, January 2013

Seo, Daniel M.; Borodin, Oleg; Balogh, Daniel
Journal of The Electrochemical Society, Vol. 160, Issue 8
DOI: 10.1149/2.018308jes

Damping functions in the effective fragment potential method
journal, April 2009

Slipchenko†, Lyudmila V.; Gordon, Mark S.
Molecular Physics, Vol. 107, Issue 8-12
DOI: 10.1080/00268970802712449

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data
journal, July 2013

Huang, Lei; Roux, Benoît
Journal of Chemical Theory and Computation, Vol. 9, Issue 8
DOI: 10.1021/ct4003477

Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude Model
journal, August 2007

Anisimov, Victor M.; Vorobyov, Igor V.; Roux, Benoît
Journal of Chemical Theory and Computation, Vol. 3, Issue 6
DOI: 10.1021/ct700100a

Ionic-liquid materials for the electrochemical challenges of the future
journal, July 2009

Armand, Michel; Endres, Frank; MacFarlane, Douglas R.
Nature Materials, Vol. 8, Issue 8, p. 621-629
DOI: 10.1038/nmat2448

Development of CHARMM Polarizable Force Field for Nucleic Acid Bases Based on the Classical Drude Oscillator Model
journal, January 2011

Baker, Christopher M.; Anisimov, Victor M.; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 115, Issue 3
DOI: 10.1021/jp1092338

Physical Properties and Intermolecular Dynamics of an Ionic Liquid Compared with Its Isoelectronic Neutral Binary Solution
journal, October 2005

Shirota, Hideaki; Castner, Edward W.
The Journal of Physical Chemistry A, Vol. 109, Issue 42
DOI: 10.1021/jp054664c

Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond
journal, August 2011

Wendler, Katharina; Zahn, Stefan; Dommert, Florian
Journal of Chemical Theory and Computation, Vol. 7, Issue 10
DOI: 10.1021/ct200375v

Molecular dynamics simulation of molten LiNO3 with flexible and polarizable anions
journal, January 2003

Urahata, S�rgio M.; Ribeiro, Mauro C. C.
Physical Chemistry Chemical Physics, Vol. 5, Issue 12
DOI: 10.1039/b303713d

The scaled-charge additive force field for amino acid based ionic liquids
journal, November 2014

Fileti, Eudes Eterno; Chaban, Vitaly V.
Chemical Physics Letters, Vol. 616-617
DOI: 10.1016/j.cplett.2014.10.049

Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications
journal, October 2017

Torabifard, Hedieh; Reed, Luke; Berry, Matthew T.
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.5004680

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions
journal, April 2013

Pluhařová, Eva; Mason, Philip E.; Jungwirth, Pavel
The Journal of Physical Chemistry A, Vol. 117, Issue 46
DOI: 10.1021/jp402532e

Temperature and size dependence for Monte Carlo simulations of TIP4P water
journal, December 1985

Jorgensen, William L.; Madura, Jeffry D.
Molecular Physics, Vol. 56, Issue 6
DOI: 10.1080/00268978500103111

Molecular Dynamic Simulations of Ionic Liquids: A Reliable Description of Structure, Thermodynamics and Dynamics
journal, December 2007

Köddermann, Thorsten; Paschek, Dietmar; Ludwig, Ralf
ChemPhysChem, Vol. 8, Issue 17
DOI: 10.1002/cphc.200700552

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
journal, February 2013

Verstraelen, T.; Ayers, P. W.; Van Speybroeck, V.
The Journal of Chemical Physics, Vol. 138, Issue 7
DOI: 10.1063/1.4791569

Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models
journal, February 2012

Huggins, David J.
The Journal of Chemical Physics, Vol. 136, Issue 6
DOI: 10.1063/1.3683447

Systematic Refinement of Canongia Lopes–Pádua Force Field for Pyrrolidinium-Based Ionic Liquids
journal, May 2015

Chaban, Vitaly V.; Voroshylova, Iuliia V.
The Journal of Physical Chemistry B, Vol. 119, Issue 20
DOI: 10.1021/jp5122678

Accurate Classical Polarization Solution with No Self-Consistent Field Iterations
journal, April 2017

Albaugh, Alex; Niklasson, Anders M. N.; Head-Gordon, Teresa
The Journal of Physical Chemistry Letters, Vol. 8, Issue 8
DOI: 10.1021/acs.jpclett.7b00450

Electrolyte Solvation and Ionic Association
journal, January 2012

Seo, Daniel M.; Borodin, Oleg; Han, Sang-Don
Journal of The Electrochemical Society, Vol. 159, Issue 5
DOI: 10.1149/2.jes112264

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy
journal, October 2007

Gresh, Nohad; Cisneros, G. Andrés; Darden, Thomas A.
Journal of Chemical Theory and Computation, Vol. 3, Issue 6
DOI: 10.1021/ct700134r

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
journal, November 1983

Pulay, Peter; Fogarasi, Geza; Pongor, Gabor
Journal of the American Chemical Society, Vol. 105, Issue 24
DOI: 10.1021/ja00362a005

Mapping the Drude polarizable force field onto a multipole and induced dipole model
journal, October 2017

Huang, Jing; Simmonett, Andrew C.; Pickard, Frank C.
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.4984113

A Polarizable Force Field of Dipalmitoylphosphatidylcholine Based on the Classical Drude Model for Molecular Dynamics Simulations of Lipids
journal, July 2013

Chowdhary, Janamejaya; Harder, Edward; Lopes, Pedro E. M.
The Journal of Physical Chemistry B, Vol. 117, Issue 31
DOI: 10.1021/jp402860e

Thole Model for Ionic Liquid Polarizability
journal, December 2012

Gu, Yixuan; Yan, Tianying
The Journal of Physical Chemistry A, Vol. 117, Issue 1
DOI: 10.1021/jp3105908

Influence of temperature on the capacitance of ionic liquid electrolytes on charged surfaces
journal, January 2014

Vatamanu, Jenel; Xing, Lidan; Li, Weishan
Physical Chemistry Chemical Physics, Vol. 16, Issue 11
DOI: 10.1039/c3cp54705a

Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model
journal, May 2015

Lemkul, Justin A.; Roux, Benoît; van der Spoel, David
Journal of Computational Chemistry, Vol. 36, Issue 19
DOI: 10.1002/jcc.23937

The effects of charge transfer on the aqueous solvation of ions
journal, July 2012

Soniat, Marielle; Rick, Steven W.
The Journal of Chemical Physics, Vol. 137, Issue 4
DOI: 10.1063/1.4736851

C hem S hell—a modular software package for QM / MM simulations
journal, July 2013

Metz, Sebastian; Kästner, Johannes; Sokol, Alexey A.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
DOI: 10.1002/wcms.1163

Liquid Structure with Nano-Heterogeneity Promotes Cationic Transport in Concentrated Electrolytes
journal, October 2017

Borodin, Oleg; Suo, Liumin; Gobet, Mallory
ACS Nano, Vol. 11, Issue 10
DOI: 10.1021/acsnano.7b05664

Molecular Response of 1-Butyl-3-Methylimidazolium Dicyanamide Ionic Liquid at the Graphene Electrode Interface Investigated by Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations
journal, November 2015

Xu, Siyun; Xing, Sirui; Pei, Shin-Shem
The Journal of Physical Chemistry C, Vol. 119, Issue 46
DOI: 10.1021/acs.jpcc.5b08736

CL&P: A generic and systematic force field for ionic liquids modeling
journal, February 2012

Canongia Lopes, José N.; Pádua, Agílio A. H.
Theoretical Chemistry Accounts, Vol. 131, Issue 3
DOI: 10.1007/s00214-012-1129-7

Fast divide-and-conquer algorithm for evaluating polarization in classical force fields
journal, March 2017

Nocito, Dominique; Beran, Gregory J. O.
The Journal of Chemical Physics, Vol. 146, Issue 11
DOI: 10.1063/1.4977981

A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set
journal, July 2016

Horta, Bruno A. C.; Merz, Pascal T.; Fuchs, Patrick F. J.
Journal of Chemical Theory and Computation, Vol. 12, Issue 8
DOI: 10.1021/acs.jctc.6b00187

Polarization effects in molecular dynamics simulations of glass-formers Ca(NO3)2⋅nH2O, n=4, 6, and 8
journal, April 2010

Ribeiro, Mauro C. C.
The Journal of Chemical Physics, Vol. 132, Issue 13
DOI: 10.1063/1.3386678

Collective water dynamics in the first solvation shell drive the NMR relaxation of aqueous quadrupolar cations
journal, September 2016

Carof, Antoine; Salanne, Mathieu; Charpentier, Thibault
The Journal of Chemical Physics, Vol. 145, Issue 12
DOI: 10.1063/1.4963682

Efficient treatment of induced dipoles
journal, August 2015

Simmonett, Andrew C.; Pickard, Frank C.; Shao, Yihan
The Journal of Chemical Physics, Vol. 143, Issue 7
DOI: 10.1063/1.4928530

A Comparative Kirkwood-Buff Study of Aqueous Methanol Solutions Modeled by the CHARMM Additive and Drude Polarizable Force Fields
journal, August 2013

Lin, Bin; He, Xibing; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 117, Issue 36
DOI: 10.1021/jp4061889

Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator
journal, March 2007

Lopes, Pedro E. M.; Lamoureux, Guillaume; Roux, Benoît
The Journal of Physical Chemistry B, Vol. 111, Issue 11
DOI: 10.1021/jp0663614

Towards a force field based on density fitting
journal, March 2006

Piquemal, Jean-Philip; Cisneros, G. Andrés; Reinhardt, Peter
The Journal of Chemical Physics, Vol. 124, Issue 10
DOI: 10.1063/1.2173256

Modelling room temperature ionic liquids
journal, January 2008

Bhargava, B. L.; Balasubramanian, Sundaram; Klein, Michael L.
Chemical Communications, Issue 29
DOI: 10.1039/b805384g

Decompositions of Solvent Response Functions in Ionic Liquids: A Direct Comparison of Equilibrium and Nonequilibrium Methodologies
journal, June 2018

Terranova, Z. L.; Corcelli, S. A.
The Journal of Physical Chemistry B, Vol. 122, Issue 26
DOI: 10.1021/acs.jpcb.8b04235

A reactive force field for aqueous-calcium carbonate systems
journal, January 2011

Gale, Julian D.; Raiteri, Paolo; van Duin, Adri C. T.
Physical Chemistry Chemical Physics, Vol. 13, Issue 37
DOI: 10.1039/c1cp21034c

Polarization effects in ionic solids and melts
journal, October 2011

Salanne, Mathieu; Madden, Paul A.
Molecular Physics, Vol. 109, Issue 19
DOI: 10.1080/00268976.2011.617523

Polymer force fields from ab initio studies of small model molecules: can we achieve chemical accuracy?
journal, July 1997

Smith, Grant D.; Borodin, Oleg; Pekny, Matthew
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 53, Issue 8
DOI: 10.1016/S1386-1425(97)00012-7

Entropic Mechanism for the Lower Critical Solution Temperature of Poly(ethylene oxide) in a Room Temperature Ionic Liquid
journal, July 2015

Choi, Eunsong; Yethiraj, Arun
ACS Macro Letters, Vol. 4, Issue 7
DOI: 10.1021/acsmacrolett.5b00355

Molecular Insights into Carbon Nanotube Supercapacitors: Capacitance Independent of Voltage and Temperature
journal, April 2013

Feng, Guang; Li, Song; Atchison, Jennifer S.
The Journal of Physical Chemistry C, Vol. 117, Issue 18
DOI: 10.1021/jp403547k

Optimized Lennard-Jones Parameters for Druglike Small Molecules
journal, April 2018

Boulanger, Eliot; Huang, Lei; Rupakheti, Chetan
Journal of Chemical Theory and Computation, Vol. 14, Issue 6
DOI: 10.1021/acs.jctc.8b00172

Modeling Ionic Liquids Using a Systematic All-Atom Force Field
journal, February 2004

Canongia Lopes, José N.; Deschamps, Johnny; Pádua, Agílio A. H.
The Journal of Physical Chemistry B, Vol. 108, Issue 6
DOI: 10.1021/jp0362133

First-Principles Calculation of Local Atomic Polarizabilities
journal, October 2007

Lillestolen, T. C.; Wheatley, R. J.
The Journal of Physical Chemistry A, Vol. 111, Issue 43
DOI: 10.1021/jp073151y

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field
journal, June 2010

Wu, Johnny C.; Piquemal, Jean-Philip; Chaudret, Robin
Journal of Chemical Theory and Computation, Vol. 6, Issue 7
DOI: 10.1021/ct100091j

An ab initio study of water molecules in the bromide ion solvation shell
journal, January 2002

Raugei, Simone; Klein, Michael L.
The Journal of Chemical Physics, Vol. 116, Issue 1
DOI: 10.1063/1.1421366

The importance of ion size and electrode curvature on electrical double layers in ionic liquids
journal, January 2011

Feng, Guang; Qiao, Rui; Huang, Jingsong
Phys. Chem. Chem. Phys., Vol. 13, Issue 3
DOI: 10.1039/C0CP02077J

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator
journal, October 2004

Anisimov, Victor M.; Lamoureux, Guillaume; Vorobyov, Igor V.
Journal of Chemical Theory and Computation, Vol. 1, Issue 1
DOI: 10.1021/ct049930p

Current Status of the AMOEBA Polarizable Force Field
journal, March 2010

Ponder, Jay W.; Wu, Chuanjie; Ren, Pengyu
The Journal of Physical Chemistry B, Vol. 114, Issue 8
DOI: 10.1021/jp910674d

Molecular Dynamics Study of the Temperature-Dependent Optical Kerr Effect Spectra and Intermolecular Dynamics of Room Temperature Ionic Liquid 1-Methoxyethylpyridinium Dicyanoamide
journal, July 2008

Hu, Zhonghan; Huang, Xuhui; Annapureddy, Harsha V. R.
The Journal of Physical Chemistry B, Vol. 112, Issue 26
DOI: 10.1021/jp800729g

Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
journal, May 2003

Ren, Pengyu; Ponder, Jay W.
The Journal of Physical Chemistry B, Vol. 107, Issue 24
DOI: 10.1021/jp027815+

Molecular Dynamics Force-Field Refinement against Quasi-Elastic Neutron Scattering Data
journal, December 2015

Borreguero, Jose M.; Lynch, Vickie E.
Journal of Chemical Theory and Computation, Vol. 12, Issue 1
DOI: 10.1021/acs.jctc.5b00878

A polarizable QM/MM approach to the molecular dynamics of amide groups solvated in water
journal, March 2016

Schwörer, Magnus; Wichmann, Christoph; Tavan, Paul
The Journal of Chemical Physics, Vol. 144, Issue 11
DOI: 10.1063/1.4943972

The effect of Thole functions on the simulation of ionic liquids with point induced dipoles at various densities
journal, May 2013

Taylor, Thomas; Schmollngruber, Michael; Schröder, Christian
The Journal of Chemical Physics, Vol. 138, Issue 20
DOI: 10.1063/1.4807093

Electrode/Electrolyte Interface in Sulfolane-Based Electrolytes for Li Ion Batteries: A Molecular Dynamics Simulation Study
journal, November 2012

Xing, Lidan; Vatamanu, Jenel; Borodin, Oleg
The Journal of Physical Chemistry C, Vol. 116, Issue 45
DOI: 10.1021/jp3054179

Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
journal, November 2012

Vanommeslaeghe, K.; MacKerell, A. D.
Journal of Chemical Information and Modeling, Vol. 52, Issue 12
DOI: 10.1021/ci300363c

Reversible multiple time scale molecular dynamics
journal, August 1992

Tuckerman, M.; Berne, B. J.; Martyna, G. J.
The Journal of Chemical Physics, Vol. 97, Issue 3
DOI: 10.1063/1.463137

Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
journal, November 2012

Vanommeslaeghe, K.; Raman, E. Prabhu; MacKerell, A. D.
Journal of Chemical Information and Modeling, Vol. 52, Issue 12
DOI: 10.1021/ci3003649

Transport Properties of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Chloride from Equilibrium Molecular Dynamics Simulation. The Effect of Temperature
journal, July 2006

Rey-Castro, Carlos; Vega, Lourdes F.
The Journal of Physical Chemistry B, Vol. 110, Issue 29
DOI: 10.1021/jp062885s

A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space
journal, December 2008

Chen, Jiahao; Hundertmark, Dirk; Martínez, Todd J.
The Journal of Chemical Physics, Vol. 129, Issue 21
DOI: 10.1063/1.3021400

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
journal, December 2015

Harder, Edward; Damm, Wolfgang; Maple, Jon
Journal of Chemical Theory and Computation, Vol. 12, Issue 1
DOI: 10.1021/acs.jctc.5b00864

Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties
journal, August 2014

Voroshylova, Iuliia V.; Chaban, Vitaly V.
The Journal of Physical Chemistry B, Vol. 118, Issue 36
DOI: 10.1021/jp5054875

A comparison of classical interatomic potentials applied to highly concentrated aqueous lithium chloride solutions
journal, September 2017

Pethes, Ildikó
Journal of Molecular Liquids, Vol. 242
DOI: 10.1016/j.molliq.2017.07.076

Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates
journal, April 2007

Borodin, Oleg; Smith, G. D.
Journal of Solution Chemistry, Vol. 36, Issue 6
DOI: 10.1007/s10953-007-9146-1

Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
journal, May 2010

Schmidt, Jochen; Krekeler, Christian; Dommert, Florian
The Journal of Physical Chemistry B, Vol. 114, Issue 18
DOI: 10.1021/jp910771q

An overview of the Amber biomolecular simulation package: Amber biomolecular simulation package
journal, September 2012

Salomon-Ferrer, Romelia; Case, David A.; Walker, Ross C.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 2
DOI: 10.1002/wcms.1121

Exploring Ion–Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering
journal, April 2015

Kohagen, Miriam; Pluhařová, Eva; Mason, Philip E.
The Journal of Physical Chemistry Letters, Vol. 6, Issue 9
DOI: 10.1021/acs.jpclett.5b00060

A Force Field for Molecular Simulation of Tetrabutylphosphonium Amino Acid Ionic Liquids
journal, June 2007

Zhou, Guohui; Liu, Xiaomin; Zhang, Suojiang
The Journal of Physical Chemistry B, Vol. 111, Issue 25
DOI: 10.1021/jp068365e

Comparison of the Effective Fragment Potential Method with Symmetry-Adapted Perturbation Theory in the Calculation of Intermolecular Energies for Ionic Liquids
journal, May 2016

Tan, Samuel Y. S.; Izgorodina, Ekaterina I.
Journal of Chemical Theory and Computation, Vol. 12, Issue 6
DOI: 10.1021/acs.jctc.6b00141

A review of the structure and dynamics of nanoconfined water and ionic liquids via molecular dynamics simulation
journal, February 2017

Foroutan, Masumeh; Fatemi, S. Mahmood; Esmaeilian, Farshad
The European Physical Journal E, Vol. 40, Issue 2
DOI: 10.1140/epje/i2017-11507-7

Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts
journal, January 2012

Seo, Daniel M.; Borodin, Oleg; Han, Sang-Don
Journal of The Electrochemical Society, Vol. 159, Issue 9
DOI: 10.1149/2.035209jes

First-Principles United Atom Force Field for the Ionic Liquid BMIM ⁺ BF ₄ ^– : An Alternative to Charge Scaling
journal, March 2016

Son, Chang Yun; McDaniel, Jesse G.; Schmidt, J. R.
The Journal of Physical Chemistry B, Vol. 120, Issue 14
DOI: 10.1021/acs.jpcb.5b12371

Molecular Dynamics Study of the Ionic Liquid 1- n -Butyl-3-methylimidazolium Hexafluorophosphate
journal, December 2002

Morrow, Timothy I.; Maginn, Edward J.
The Journal of Physical Chemistry B, Vol. 106, Issue 49
DOI: 10.1021/jp0267003

Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride
journal, October 2005

Bühl, Michael; Chaumont, Alain; Schurhammer, Rachel
The Journal of Physical Chemistry B, Vol. 109, Issue 39
DOI: 10.1021/jp0518299

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
journal, July 2016

Loco, Daniele; Polack, Étienne; Caprasecca, Stefano
Journal of Chemical Theory and Computation, Vol. 12, Issue 8
DOI: 10.1021/acs.jctc.6b00385

A comparison of ether- and alkyl-derivatized imidazolium-based room-temperature ionic liquids: a molecular dynamics simulation study
journal, January 2008

Smith, Grant D.; Borodin, Oleg; Li, Liyong
Physical Chemistry Chemical Physics, Vol. 10, Issue 41
DOI: 10.1039/b808303g

Solvation dynamics in polar solvents and imidazolium ionic liquids: failure of linear response approximations
journal, January 2018

Heid, Esther; Schröder, Christian
Physical Chemistry Chemical Physics, Vol. 20, Issue 7
DOI: 10.1039/C7CP07052G

Molecular and Atomic Polarizabilities: Thole's Model Revisited
journal, April 1998

van Duijnen, Piet Th.; Swart, Marcel
The Journal of Physical Chemistry A, Vol. 102, Issue 14
DOI: 10.1021/jp980221f

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald
journal, May 2014

Simmonett, Andrew C.; Pickard, Frank C.; Schaefer, Henry F.
The Journal of Chemical Physics, Vol. 140, Issue 18
DOI: 10.1063/1.4873920

Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO ₄ ]) and water
journal, January 2016

Tu, Yi-Jung; Allen, Matthew J.; Cisneros, G. Andrés
Physical Chemistry Chemical Physics, Vol. 18, Issue 44
DOI: 10.1039/C6CP04957E

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability
journal, April 2008

Holt, Asbjørn; Karlström, Gunnar
Journal of Computational Chemistry, Vol. 29, Issue 12
DOI: 10.1002/jcc.20976

Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
journal, October 2010

Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D.
Journal of the American Chemical Society, Vol. 132, Issue 42
DOI: 10.1021/ja104273r

Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations
journal, March 2002

Shah, Jindal K.; Brennecke, Joan F.; Maginn, Edward J.
Green Chemistry, Vol. 4, Issue 2
DOI: 10.1039/b110725a

On the Calculation of Atomic Forces in Classical Simulation Using the Charge-on-Spring Method To Explicitly Treat Electronic Polarization
journal, October 2007

Geerke, Daan P.; van Gunsteren, Wilfred F.
Journal of Chemical Theory and Computation, Vol. 3, Issue 6
DOI: 10.1021/ct700164k

Recent developments and applications of the CHARMM force fields
journal, June 2011

Zhu, Xiao; Lopes, Pedro E. M.; MacKerell, Alexander D.
WIREs Computational Molecular Science, Vol. 2, Issue 1
DOI: 10.1002/wcms.74

ESPResSo 4.0 – an extensible software package for simulating soft matter systems
journal, March 2019

Weik, Florian; Weeber, Rudolf; Szuttor, Kai
The European Physical Journal Special Topics, Vol. 227, Issue 14
DOI: 10.1140/epjst/e2019-800186-9

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate
journal, April 2013

Borodin, Oleg; Zhuang, Guorong V.; Ross, Philip N.
The Journal of Physical Chemistry C, Vol. 117, Issue 15
DOI: 10.1021/jp4000494

An empirical extrapolation scheme for efficient treatment of induced dipoles
journal, October 2016

Simmonett, Andrew C.; Pickard, Frank C.; Ponder, Jay W.
The Journal of Chemical Physics, Vol. 145, Issue 16
DOI: 10.1063/1.4964866

Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution
journal, April 2011

Starovoytov, Oleg N.; Borodin, Oleg; Bedrov, Dmitry
Journal of Chemical Theory and Computation, Vol. 7, Issue 6
DOI: 10.1021/ct200064u

A simple polarizable model of water based on classical Drude oscillators
journal, September 2003

Lamoureux, Guillaume; MacKerell, Alexander D.; Roux, Benoı̂t
The Journal of Chemical Physics, Vol. 119, Issue 10
DOI: 10.1063/1.1598191

A systematic development of a polarizable potential of water
journal, May 2013

Kiss, Péter T.; Baranyai, András
The Journal of Chemical Physics, Vol. 138, Issue 20
DOI: 10.1063/1.4807600

Calculating the Enthalpy of Vaporization for Ionic Liquid Clusters
journal, July 2007

Kelkar, Manish S.; Maginn, Edward J.
The Journal of Physical Chemistry B, Vol. 111, Issue 32
DOI: 10.1021/jp073253o

Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics
journal, August 2008

Youngs, Tristan G. A.; Hardacre, Christopher
ChemPhysChem, Vol. 9, Issue 11
DOI: 10.1002/cphc.200800200

Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field
journal, February 2006

Lamoureux, Guillaume; Roux, Benoît
The Journal of Physical Chemistry B, Vol. 110, Issue 7
DOI: 10.1021/jp056043p

Nonpolar, Polar, and Associating Solutes in Ionic Liquids
journal, August 2006

Canongia Lopes, José N.; Costa Gomes, Margarida F.; Pádua, Agílio A. H.
The Journal of Physical Chemistry B, Vol. 110, Issue 34
DOI: 10.1021/jp063603r

Quantum mechanical determination of atomic polarizabilities of ionic liquids
journal, January 2018

Heid, Esther; Szabadi, András; Schröder, Christian
Physical Chemistry Chemical Physics, Vol. 20, Issue 16
DOI: 10.1039/C8CP01677A

Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field
journal, March 2008

Harder, Edward; Anisimov, Victor M.; Whitfield, Troy
The Journal of Physical Chemistry B, Vol. 112, Issue 11
DOI: 10.1021/jp709729d

Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions
journal, November 2009

Luo, Yun; Roux, Benoît
The Journal of Physical Chemistry Letters, Vol. 1, Issue 1
DOI: 10.1021/jz900079w

The representation of van der Waals (vdW) interactions in molecular mechanics force fields: potential form, combination rules, and vdW parameters
journal, September 1992

Halgren, Thomas A.
Journal of the American Chemical Society, Vol. 114, Issue 20
DOI: 10.1021/ja00046a032

A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures
journal, January 2011

Chaban, Vitaly V.; Prezhdo, Oleg V.
Physical Chemistry Chemical Physics, Vol. 13, Issue 43
DOI: 10.1039/c1cp22188d

Charge Transport in [Li(tetraglyme)][bis(trifluoromethane) sulfonimide] Solvate Ionic Liquids: Insight from Molecular Dynamics Simulations
journal, October 2018

Dong, Dengpan; Bedrov, Dmitry
The Journal of Physical Chemistry B, Vol. 122, Issue 43
DOI: 10.1021/acs.jpcb.8b06913

Charge transfer interaction in the effective fragment potential method
journal, June 2006

Li, Hui; Gordon, Mark S.; Jensen, Jan H.
The Journal of Chemical Physics, Vol. 124, Issue 21
DOI: 10.1063/1.2196884

Kirkwood-Buff analysis of aqueous N -methylacetamide and acetamide solutions modeled by the CHARMM additive and Drude polarizable force fields
journal, August 2013

Lin, Bin; Lopes, Pedro E. M.; Roux, Benoît
The Journal of Chemical Physics, Vol. 139, Issue 8
DOI: 10.1063/1.4818731

A Refined All-Atom Potential for Imidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions
journal, May 2015

Mondal, Anirban; Balasubramanian, Sundaram
The Journal of Physical Chemistry B, Vol. 119, Issue 34
DOI: 10.1021/acs.jpcb.5b02272

Capacitive Energy Storage: Current and Future Challenges
journal, August 2015

Vatamanu, Jenel; Bedrov, Dmitry
The Journal of Physical Chemistry Letters, Vol. 6, Issue 18
DOI: 10.1021/acs.jpclett.5b01199

Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces
journal, April 2006

Chang, Tsun-Mei; Dang, Liem X.
Chemical Reviews, Vol. 106, Issue 4
DOI: 10.1021/cr0403640

Influence of Electronic Polarization on the Structure of Ionic Liquids
journal, August 2018

McDaniel, Jesse G.; Yethiraj, Arun
The Journal of Physical Chemistry Letters, Vol. 9, Issue 16
DOI: 10.1021/acs.jpclett.8b02120

Aqueous solutions of ionic liquids: study of the solution/vapor interface using molecular dynamics simulations
journal, January 2008

Picálek, Jan; Minofar, Babak; Kolafa, Jiří
Physical Chemistry Chemical Physics, Vol. 10, Issue 37
DOI: 10.1039/b806205f

Pushing the Limits of Multiple-Time-Step Strategies for Polarizable Point Dipole Molecular Dynamics
journal, May 2019

Lagardère, Louis; Aviat, Félix; Piquemal, Jean-Philip
The Journal of Physical Chemistry Letters, Vol. 10, Issue 10
DOI: 10.1021/acs.jpclett.9b00901

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions
journal, June 2018

Nguyen, Mary; Rick, Steven W.
The Journal of Chemical Physics, Vol. 148, Issue 22
DOI: 10.1063/1.5012682

ReaxFF: A Reactive Force Field for Hydrocarbons
journal, October 2001

van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
The Journal of Physical Chemistry A, Vol. 105, Issue 41
DOI: 10.1021/jp004368u

Nanopatterning of Electrode Surfaces as a Potential Route to Improve the Energy Density of Electric Double-Layer Capacitors: Insight from Molecular Simulations
journal, April 2012

Xing, Lidan; Vatamanu, Jenel; Smith, Grant D.
The Journal of Physical Chemistry Letters, Vol. 3, Issue 9
DOI: 10.1021/jz300253p

A carbonate-free, sulfone-based electrolyte for high-voltage Li-ion batteries
journal, May 2018

Alvarado, Judith; Schroeder, Marshall A.; Zhang, Minghao
Materials Today, Vol. 21, Issue 4
DOI: 10.1016/j.mattod.2018.02.005

Ionic liquids at charged surfaces: Insight from molecular simulations
journal, January 2015

Bedrov, Dmitry; Vatamanu, Jenel; Hu, Zongzhi
Journal of Non-Crystalline Solids, Vol. 407
DOI: 10.1016/j.jnoncrysol.2014.08.007

Electrical response in chemical potential equalization schemes
journal, November 1999

Chelli, Riccardo; Procacci, Piero; Righini, Roberto
The Journal of Chemical Physics, Vol. 111, Issue 18
DOI: 10.1063/1.480198

Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model
journal, October 2012

Boulanger, Eliot; Thiel, Walter
Journal of Chemical Theory and Computation, Vol. 8, Issue 11
DOI: 10.1021/ct300722e

On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers
journal, March 2017

Vatamanu, Jenel; Bedrov, Dmitry; Borodin, Oleg
Molecular Simulation, Vol. 43, Issue 10-11
DOI: 10.1080/08927022.2017.1279287

Fast evaluation of polarizable forces
journal, October 2005

Wang, Wei; Skeel, Robert D.
The Journal of Chemical Physics, Vol. 123, Issue 16
DOI: 10.1063/1.2056544

First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids
journal, January 2018

Uhlig, Frank; Zeman, Johannes; Smiatek, Jens
Journal of Chemical Theory and Computation, Vol. 14, Issue 3
DOI: 10.1021/acs.jctc.7b00903

Molecular Simulations of the Electric Double Layer Structure, Differential Capacitance, and Charging Kinetics for N -Methyl- N -propylpyrrolidinium Bis(fluorosulfonyl)imide at Graphite Electrodes
journal, March 2011

Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 115, Issue 12
DOI: 10.1021/jp2001207

Electrochemical charge transfer at a metallic electrode: A simulation study
journal, March 2008

Reed, Stewart K.; Madden, Paul A.; Papadopoulos, Aristides
The Journal of Chemical Physics, Vol. 128, Issue 12
DOI: 10.1063/1.2844801

Fluctuating charge model for polyatomic ionic systems: A test case with diatomic anions
journal, June 1999

Ribeiro, Mauro C. C.; Almeida, Luiz C. J.
The Journal of Chemical Physics, Vol. 110, Issue 23
DOI: 10.1063/1.479085

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent
journal, January 2015

Lipparini, Filippo; Lagardère, Louis; Raynaud, Christophe
Journal of Chemical Theory and Computation, Vol. 11, Issue 2
DOI: 10.1021/ct500998q

Dielectric and Terahertz Spectroscopy of Polarizable and Nonpolarizable Water Models: A Comparative Study
journal, August 2014

Sega, M.; Schröder, C.
The Journal of Physical Chemistry A, Vol. 119, Issue 9
DOI: 10.1021/jp507419e

Viscosity of a Room Temperature Ionic Liquid: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics Simulations
journal, March 2009

Borodin, Oleg; Smith, Grant D.; Kim, Hojin
The Journal of Physical Chemistry B, Vol. 113, Issue 14
DOI: 10.1021/jp810016e

A coherent derivation of the Ewald summation for arbitrary orders of multipoles: The self-terms
journal, September 2018

Stamm, Benjamin; Lagardère, Louis; Polack, Étienne
The Journal of Chemical Physics, Vol. 149, Issue 12
DOI: 10.1063/1.5044541

Direct Comparisons of Experimental and Calculated Neutron Structure Factors of Pure Solvents as a Method for Force Field Validation
journal, October 2007

Thomas, Jennie L.; Tobias, Douglas J.; MacKerell, Alexander D.
The Journal of Physical Chemistry B, Vol. 111, Issue 45
DOI: 10.1021/jp076501p

Differential Impact of the Monovalent Ions Li ⁺ , Na ⁺ , K ⁺ , and Rb ⁺ on DNA Conformational Properties
journal, December 2014

Savelyev, Alexey; MacKerell, Alexander D.
The Journal of Physical Chemistry Letters, Vol. 6, Issue 1
DOI: 10.1021/jz5024543

Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks
journal, May 2018

Huang, Jing; Lemkul, Justin A.; Eastman, Peter K.
Journal of Computational Chemistry, Vol. 39, Issue 21
DOI: 10.1002/jcc.25339

A Combined Theoretical and Experimental Study of the Influence of Different Anion Ratios on Lithium Ion Dynamics in Ionic Liquids
journal, June 2014

Lesch, Volker; Jeremias, Sebastian; Moretti, Arianna
The Journal of Physical Chemistry B, Vol. 118, Issue 26
DOI: 10.1021/jp501075g

The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study
journal, October 2005

Hagberg, Daniel; Karlström, Gunnar; Roos, Björn O.
Journal of the American Chemical Society, Vol. 127, Issue 41
DOI: 10.1021/ja0526719

Charge equilibration for molecular dynamics simulations
journal, April 1991

Rappe, Anthony K.; Goddard, William A.
The Journal of Physical Chemistry, Vol. 95, Issue 8
DOI: 10.1021/j100161a070

Molecular Dynamics Simulations of Ionic Liquids: Cation and Anion Dependence of Self-Diffusion Coefficients of Ions
journal, August 2009

Tsuzuki, Seiji; Shinoda, Wataru; Saito, Hiroaki
The Journal of Physical Chemistry B, Vol. 113, Issue 31
DOI: 10.1021/jp811128b

The effect of finite pore length on ion structure and charging
journal, September 2017

Breitsprecher, Konrad; Abele, Manuel; Kondrat, Svyatoslav
The Journal of Chemical Physics, Vol. 147, Issue 10
DOI: 10.1063/1.4986346

The simulation of imidazolium-based ionic liquids†
journal, January 2006

Hunt, P. A.
Molecular Simulation, Vol. 32, Issue 1
DOI: 10.1080/08927020500486627

Ionic Liquids at Electrified Interfaces
journal, March 2014

Fedorov, Maxim V.; Kornyshev, Alexei A.
Chemical Reviews, Vol. 114, Issue 5
DOI: 10.1021/cr400374x

Polarizability of molecular clusters as calculated by a dipole interaction model
journal, March 2002

Jensen, Lasse; Åstrand, Per-Olof; Osted, Anders
The Journal of Chemical Physics, Vol. 116, Issue 10
DOI: 10.1063/1.1433747

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte
journal, July 2014

Borodin, Oleg; Bedrov, Dmitry
The Journal of Physical Chemistry C, Vol. 118, Issue 32
DOI: 10.1021/jp504598n

Molecular Mechanism of CO ₂ and SO ₂ Molecules Binding to the Air/Liquid Interface of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid: A Molecular Dynamics Study with Polarizable Potential Models
journal, September 2010

Wick, Collin D.; Chang, Tsun-Mei; Dang, Liem X.
The Journal of Physical Chemistry B, Vol. 114, Issue 46
DOI: 10.1021/jp106768y

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
journal, February 2013

Jorn, Ryan; Kumar, Revati; Abraham, Daniel P.
The Journal of Physical Chemistry C, Vol. 117, Issue 8
DOI: 10.1021/jp3102282

Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization
journal, February 2019

Heid, Esther; Fleck, Markus; Chatterjee, Payal
Journal of Chemical Theory and Computation, Vol. 15, Issue 4
DOI: 10.1021/acs.jctc.8b01289

Force Field Development and MD Simulations of Poly(ethylene oxide)/LiBF ₄ Polymer Electrolytes
journal, June 2003

Borodin, Oleg; Smith, Grant D.; Douglas, Richard
The Journal of Physical Chemistry B, Vol. 107, Issue 28
DOI: 10.1021/jp027539z

Measurements of the complete solvation response of coumarin 153 in ionic liquids and the accuracy of simple dielectric continuum predictions
journal, January 2012

Maroncelli, Mark; Zhang, Xin-Xing; Liang, Min
Faraday Discuss., Vol. 154
DOI: 10.1039/C1FD00058F

DL_POLY: Application to molecular simulation
journal, May 2002

Smith, W.; Yong, C. W.; Rodger, P. M.
Molecular Simulation, Vol. 28, Issue 5
DOI: 10.1080/08927020290018769

Highly confined ions store charge more efficiently in supercapacitors
journal, October 2013

Merlet, C.; Péan, C.; Rotenberg, B.
Nature Communications, Vol. 4, Issue 1
DOI: 10.1038/ncomms3701

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory
journal, November 2013

Misquitta, Alston J.
Journal of Chemical Theory and Computation, Vol. 9, Issue 12
DOI: 10.1021/ct400704a

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering
journal, July 2015

Kohagen, Miriam; Mason, Philip E.; Jungwirth, Pavel
The Journal of Physical Chemistry B, Vol. 120, Issue 8
DOI: 10.1021/acs.jpcb.5b05221

An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
journal, January 2016

Lemkul, Justin A.; Huang, Jing; Roux, Benoît
Chemical Reviews, Vol. 116, Issue 9
DOI: 10.1021/acs.chemrev.5b00505

Simulation of interfaces between room temperature ionic liquids and other liquids
journal, January 2005

Lynden-Bell, R. M.; Kohanoff, J.; Del Popolo, M. G.
Faraday Discussions, Vol. 129
DOI: 10.1039/b405514d

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
journal, April 2010

Bedrov, Dmitry; Borodin, Oleg; Li, Zhe
The Journal of Physical Chemistry B, Vol. 114, Issue 15
DOI: 10.1021/jp911670f

ICMMM2D: An accurate method to include planar dielectric interfaces via image charge summation
journal, October 2007

Tyagi, Sandeep; Arnold, Axel; Holm, Christian
The Journal of Chemical Physics, Vol. 127, Issue 15
DOI: 10.1063/1.2790428

Polarizable Molecular Dynamics and Experiments of 1,2-Dimethoxyethane Electrolytes with Lithium and Sodium Salts: Structure and Transport Properties
journal, August 2018

Liyana-Arachchi, Thilanga P.; Haskins, Justin B.; Burke, Colin M.
The Journal of Physical Chemistry B, Vol. 122, Issue 36
DOI: 10.1021/acs.jpcb.8b03445

A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
journal, November 2017

Zeman, Johannes; Uhlig, Frank; Smiatek, Jens
Journal of Physics: Condensed Matter, Vol. 29, Issue 50
DOI: 10.1088/1361-648X/aa99c4

Electrolyte Solvation and Ionic Association: IV. Acetonitrile-Lithium Difluoro(oxalato)borate (LiDFOB) Mixtures
journal, January 2013

Han, Sang-Don; Borodin, Oleg; Allen, Joshua L.
Journal of The Electrochemical Society, Vol. 160, Issue 11
DOI: 10.1149/2.094309jes

High-Performance Scalable Molecular Dynamics Simulations of a Polarizable Force Field Based on Classical Drude Oscillators in NAMD
journal, December 2010

Jiang, Wei; Hardy, David J.; Phillips, James C.
The Journal of Physical Chemistry Letters, Vol. 2, Issue 2
DOI: 10.1021/jz101461d

Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator
journal, January 2018

Lin, Fang-Yu; MacKerell, Alexander D.
Journal of Chemical Theory and Computation, Vol. 14, Issue 2
DOI: 10.1021/acs.jctc.7b01086

Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations
journal, January 2004

Sagui, Celeste; Pedersen, Lee G.; Darden, Thomas A.
The Journal of Chemical Physics, Vol. 120, Issue 1
DOI: 10.1063/1.1630791

On the components of the dielectric constants of ionic liquids: ionic polarization?
journal, January 2009

Izgorodina, Ekaterina I.; Forsyth, Maria; MacFarlane, Douglas R.
Physical Chemistry Chemical Physics, Vol. 11, Issue 14
DOI: 10.1039/b815835e

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF ₆
journal, February 2009

Borodin, Oleg; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 113, Issue 6
DOI: 10.1021/jp809614h

Non-Faradaic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes
journal, May 2015

Vatamanu, Jenel; Vatamanu, Mihaela; Bedrov, Dmitry
ACS Nano, Vol. 9, Issue 6
DOI: 10.1021/acsnano.5b00945

Charge-transfer model for carbonaceous electrodes in polar environments
journal, April 2011

Pastewka, Lars; Järvi, Tommi T.; Mayrhofer, Leonhard
Physical Review B, Vol. 83, Issue 16
DOI: 10.1103/PhysRevB.83.165418

Triethyl orthoformate as a new film-forming electrolytes solvent for lithium-ion batteries with graphite anodes
journal, June 2006

Wang, Lishi; Huang, Yudai; Jia, Dianzeng
Electrochimica Acta, Vol. 51, Issue 23
DOI: 10.1016/j.electacta.2006.01.038

Development of Many−Body Polarizable Force Fields for Li-Battery Applications: 2. LiTFSI-Doped Oligoether, Polyether, and Carbonate-Based Electrolytes
journal, March 2006

Borodin, Oleg; Smith, Grant D.
The Journal of Physical Chemistry B, Vol. 110, Issue 12
DOI: 10.1021/jp055080d

Development of an AMOEBA water model using GEM distributed multipoles
journal, August 2015

Torabifard, Hedieh; Starovoytov, Oleg N.; Ren, Pengyu
Theoretical Chemistry Accounts, Vol. 134, Issue 8
DOI: 10.1007/s00214-015-1702-y

A second generation distributed point polarizable water model
journal, January 2010

Kumar, Revati; Wang, Fang-Fang; Jenness, Glen R.
The Journal of Chemical Physics, Vol. 132, Issue 1
DOI: 10.1063/1.3276460

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations
journal, March 2014

Duke, Robert E.; Starovoytov, Oleg N.; Piquemal, Jean-Philip
Journal of Chemical Theory and Computation, Vol. 10, Issue 4
DOI: 10.1021/ct500050p

Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure
journal, August 2006

Piquemal, Jean-Philip; Perera, Lalith; Cisneros, G. Andrés
The Journal of Chemical Physics, Vol. 125, Issue 5
DOI: 10.1063/1.2234774

Ion–ion interactions of LiPF6 and LiBF4 in propylene carbonate solutions
journal, September 2009

Takeuchi, Munetaka; Kameda, Yasuo; Umebayashi, Yasuhiro
Journal of Molecular Liquids, Vol. 148, Issue 2-3
DOI: 10.1016/j.molliq.2009.07.003

Molecular dynamics simulations of atomically flat and nanoporous electrodes with a molten salt electrolyte
journal, January 2010

Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D.
Phys. Chem. Chem. Phys., Vol. 12, Issue 1
DOI: 10.1039/B917592J

Increasing Energy Storage in Electrochemical Capacitors with Ionic Liquid Electrolytes and Nanostructured Carbon Electrodes
journal, August 2013

Vatamanu, Jenel; Hu, Zongzhi; Bedrov, Dmitry
The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
DOI: 10.1021/jz401472c

Polarization versus Temperature in Pyridinium Ionic Liquids
journal, November 2014

Chaban, Vitaly V.; Prezhdo, Oleg V.
The Journal of Physical Chemistry B, Vol. 118, Issue 48
DOI: 10.1021/jp5089788

Insights into the Structure and Transport of the Lithium, Sodium, Magnesium, and Zinc Bis(trifluoromethansulfonyl)imide Salts in Ionic Liquids
journal, August 2018

Borodin, Oleg; Giffin, Guinevere A.; Moretti, Arianna
The Journal of Physical Chemistry C, Vol. 122, Issue 35
DOI: 10.1021/acs.jpcc.8b05573

The influence of polarizability on the dielectric spectrum of the ionic liquid 1-ethyl-3-methylimidazolium triflate
journal, January 2011

Schröder, Christian; Sonnleitner, Thomas; Buchner, Richard
Physical Chemistry Chemical Physics, Vol. 13, Issue 26
DOI: 10.1039/c1cp20559e

Development of a Nonlinear Classical Polarization Model for Liquid Water and Aqueous Solutions: COS/D ^†
journal, October 2009

Kunz, Anna-Pitschna E.; van Gunsteren, Wilfred F.
The Journal of Physical Chemistry A, Vol. 113, Issue 43
DOI: 10.1021/jp903164s

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
journal, August 2009

Borodin, Oleg
The Journal of Physical Chemistry B, Vol. 113, Issue 33
DOI: 10.1021/jp905220k

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator
journal, August 2006

Harder, Edward; Anisimov, Victor M.; Vorobyov, Igor V.
Journal of Chemical Theory and Computation, Vol. 2, Issue 6
DOI: 10.1021/ct600180x

Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions
journal, October 2004

Canongia Lopes, José N.; Pádua, Agílio A. H.
The Journal of Physical Chemistry B, Vol. 108, Issue 43
DOI: 10.1021/jp0476545

Polarizability effects on the structure and dynamics of ionic liquids
journal, April 2014

Cavalcante, Ary de Oliveira; Ribeiro, Mauro C. C.; Skaf, Munir S.
The Journal of Chemical Physics, Vol. 140, Issue 14
DOI: 10.1063/1.4869143

The molecular theory of polyelectrolyte solutions with applications to the electrostatic properties of polynucleotides
journal, May 1978

Manning, Gerald S.
Quarterly Reviews of Biophysics, Vol. 11, Issue 2
DOI: 10.1017/S0033583500002031

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A force field model for calculating local field factors, i.e. the linear response of the local electric field for example at a nucleus in a molecule with respect to an applied electric field, is discussed. It is based on a combined charge-transfer and point-dipole interaction model for the polarizability, and thereby it includes two physically distinct terms for describing electronic polarization: changes in atomic charges arising from transfer of charge between the atoms and atomic induced dipole moments. A time dependence is included both for the atomic charges and the atomic dipole moments and if they are assumed to oscillatemore »« less
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Similar Records

Title: Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

Citation Formats

Including many-body effects in models for ionic liquids journal, February 2012

Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1- n -Butyl-3-methylimidazolium Bromide journal, February 2011

Nonadditivity of Temperature Dependent Interactions in Inorganic Ionic Clusters journal, April 2015

Li + Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped N -Methyl- N -alkylpyrrolidinium + TFSI - Ionic Liquids journal, August 2006

4.0 V Aqueous Li-Ion Batteries journal, September 2017

Charge-transfer in Symmetry-Adapted Perturbation Theory journal, April 2009

Parametrization of 1-Butyl-3-methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS Force Field journal, July 2006

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals journal, September 2007

Equilibrium Dialysis Data and the Relationships between Preferential Interaction Parameters for Biological Systems in Terms of Kirkwood−Buff Integrals journal, February 2006

Why Is CO 2 So Soluble in Imidazolium-Based Ionic Liquids? journal, April 2004

Molecular Dynamics Study on the Glass Transition in Ca 0.4 K 0.6 (NO 3 ) 1.4 journal, September 2003

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model journal, October 2016

Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field journal, January 2005

CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model journal, January 2004

"Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries journal, November 2015

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields journal, January 2018

Development of Polarizable Models for Molecular Mechanical Calculations. 3. Polarizable Water Models Conforming to Thole Polarization Screening Schemes journal, July 2012

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator journal, April 2018

Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems journal, November 2005

Local electric dipole moments: A generalized approach journal, August 2016

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes journal, November 1994

Empirical force fields for biological macromolecules: Overview and issues journal, January 2004

Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers journal, May 2016

Influence of surface topology and electrostatic potential on water/electrode systems journal, January 1995

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm journal, August 2003

Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride journal, October 2005

A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations journal, January 2011

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model journal, January 1999

Conformational Change of the Cation−Anion Pair of an Ionic Liquid Related to Its Low-Temperature Solid-State Phase Transitions journal, July 2004

Prediction of refractive indices of ionic liquids – A quantitative structure-property relationship based model journal, July 2015

Molecular Dynamics Simulations of the Ionic Liquid 1- n -Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol journal, September 2014

Additive polarizabilities of halides in ionic liquids and organic solvents journal, July 2018

Distributed Polarizability Models for Imidazolium-Based Ionic Liquids journal, September 2014

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields journal, September 2010

On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I journal, May 2010

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations journal, December 2016

Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions journal, April 2017

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids journal, February 2018

Polarizable Water Model for the Coarse-Grained MARTINI Force Field journal, June 2010

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice journal, November 2004

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces journal, October 2017

Distributed polarizabilities obtained using a constrained density-fitting algorithm journal, January 2006

Balancing the Interactions of Mg 2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model journal, October 2016

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF 4 ] journal, July 2014

Structure and dynamics of the plastic crystal tetramethylammonium dicyanamide—a molecular dynamics study☆ journal, November 2006

Local Order in Aqueous NaCl Solutions and Pure Water: X-ray Scattering and Molecular Dynamics Simulations Study journal, November 2006

Structure and polarization near the Li + ion in ethylene and propylene carbonates journal, October 2017

A transferable ab initio based force field for aqueous ions journal, March 2012

From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model journal, June 2005

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials journal, May 1997

Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems journal, March 2006

Electrostatic layer correction with image charges: A linear scaling method to treat slab 2D+h systems with dielectric interfaces journal, November 2008

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model journal, September 2005

Molecular polarizabilities calculated with a modified dipole interaction journal, August 1981

Water Structure from Scattering Experiments and Simulation journal, August 2002

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field journal, January 2014

Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law journal, May 2007

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries journal, April 2010

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids journal, June 2014

On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra journal, November 2008

Gaussian Multipole Model (GMM) journal, November 2009

Modeling Insight into Battery Electrolyte Electrochemical Stability and Interfacial Structure journal, November 2017

Distributed multipole analysis, or how to describe a molecular charge distribution journal, October 1981

Optimized intermolecular potential functions for liquid alcohols journal, March 1986

Temperature and Pressure Dependence of the AMOEBA Water Model journal, September 2004

Electrode Models for Ionic Liquid-Based Capacitors journal, September 2015

Molecular mechanics. The MM3 force field for hydrocarbons. 1 journal, November 1989

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model journal, September 2014

Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model journal, May 2017

The Statistical Mechanical Theory of Solutions. I journal, June 1951

Potential-Induced Ordering Transition of the Adsorbed Layer at the Ionic Liquid/Electrified Metal Interface journal, July 2010

Iterative Methods for Sparse Linear Systems book, January 2003

“Solvent-in-salt” systems for design of new materials in chemistry, biology and energy research journal, January 2018

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields journal, January 2009

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations journal, March 2014

Impact of anisotropy on the structure and dynamics of ionic liquids: A computational study of 1-butyl-3-methyl-imidazolium trifluoroacetate journal, July 2007

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics journal, October 2014

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction journal, November 2015

Including many-body effects in models for ionic liquids
journal, February 2012

Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1- n -Butyl-3-methylimidazolium Bromide
journal, February 2011

Nonadditivity of Temperature Dependent Interactions in Inorganic Ionic Clusters
journal, April 2015

Li ⁺ Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped N -Methyl- N -alkylpyrrolidinium ⁺ TFSI ^- Ionic Liquids
journal, August 2006

4.0 V Aqueous Li-Ion Batteries
journal, September 2017

Charge-transfer in Symmetry-Adapted Perturbation Theory
journal, April 2009

Parametrization of 1-Butyl-3-methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS Force Field
journal, July 2006

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
journal, September 2007

Equilibrium Dialysis Data and the Relationships between Preferential Interaction Parameters for Biological Systems in Terms of Kirkwood−Buff Integrals
journal, February 2006

Why Is CO ₂ So Soluble in Imidazolium-Based Ionic Liquids?
journal, April 2004

Molecular Dynamics Study on the Glass Transition in Ca _0.4 K _0.6 (NO ₃ ) _1.4
journal, September 2003

Static polarizability effects on counterion distributions near charged dielectric surfaces: A coarse-grained Molecular Dynamics study employing the Drude model
journal, October 2016

Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field
journal, January 2005

CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
journal, January 2004

"Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries
journal, November 2015

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
journal, January 2018

Development of Polarizable Models for Molecular Mechanical Calculations. 3. Polarizable Water Models Conforming to Thole Polarization Screening Schemes
journal, July 2012

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
journal, April 2018

Behavior of polarizable models in presence of strong electric fields. I. Origin of nonlinear effects in water point-charge systems
journal, November 2005

Local electric dipole moments: A generalized approach
journal, August 2016

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
journal, November 1994

Empirical force fields for biological macromolecules: Overview and issues
journal, January 2004

Evaluation of molecular dynamics simulation methods for ionic liquid electric double layers
journal, May 2016

Influence of surface topology and electrostatic potential on water/electrode systems
journal, January 1995

Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
journal, August 2003

Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride
journal, October 2005

A superionic state in nano-porous double-layer capacitors: insights from Monte Carlo simulations
journal, January 2011

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
journal, January 1999

Conformational Change of the Cation−Anion Pair of an Ionic Liquid Related to Its Low-Temperature Solid-State Phase Transitions
journal, July 2004

Prediction of refractive indices of ionic liquids – A quantitative structure-property relationship based model
journal, July 2015

Molecular Dynamics Simulations of the Ionic Liquid 1- n -Butyl-3-Methylimidazolium Chloride and Its Binary Mixtures with Ethanol
journal, September 2014

Additive polarizabilities of halides in ionic liquids and organic solvents
journal, July 2018

Distributed Polarizability Models for Imidazolium-Based Ionic Liquids
journal, September 2014

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields
journal, September 2010

On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
journal, May 2010

Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
journal, December 2016

Elucidating the Solvation Structure and Dynamics of Lithium Polysulfides Resulting from Competitive Salt and Solvent Interactions
journal, April 2017

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids
journal, February 2018

Polarizable Water Model for the Coarse-Grained MARTINI Force Field
journal, June 2010

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice
journal, November 2004

The truncated conjugate gradient (TCG), a non-iterative/fixed-cost strategy for computing polarization in molecular dynamics: Fast evaluation of analytical forces
journal, October 2017

Distributed polarizabilities obtained using a constrained density-fitting algorithm
journal, January 2006

Balancing the Interactions of Mg ²⁺ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model
journal, October 2016

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF ₄ ]
journal, July 2014

Structure and dynamics of the plastic crystal tetramethylammonium dicyanamide—a molecular dynamics study☆
journal, November 2006

Local Order in Aqueous NaCl Solutions and Pure Water: X-ray Scattering and Molecular Dynamics Simulations Study
journal, November 2006

Structure and polarization near the Li ⁺ ion in ethylene and propylene carbonates
journal, October 2017

A transferable ab initio based force field for aqueous ions
journal, March 2012

From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
journal, June 2005

Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
journal, May 1997

Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
journal, March 2006

Electrostatic layer correction with image charges: A linear scaling method to treat slab 2D+h systems with dielectric interfaces
journal, November 2008

Polarizable Empirical Force Field for Alkanes Based on the Classical Drude Oscillator Model
journal, September 2005

Molecular polarizabilities calculated with a modified dipole interaction
journal, August 1981

Water Structure from Scattering Experiments and Simulation
journal, August 2002

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field
journal, January 2014

Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law
journal, May 2007

An iterative, fast, linear-scaling method for computing induced charges on arbitrary dielectric boundaries
journal, April 2010

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids
journal, June 2014

On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra
journal, November 2008

Gaussian Multipole Model (GMM)
journal, November 2009

Modeling Insight into Battery Electrolyte Electrochemical Stability and Interfacial Structure
journal, November 2017

Distributed multipole analysis, or how to describe a molecular charge distribution
journal, October 1981

Optimized intermolecular potential functions for liquid alcohols
journal, March 1986

Temperature and Pressure Dependence of the AMOEBA Water Model
journal, September 2004

Electrode Models for Ionic Liquid-Based Capacitors
journal, September 2015

Molecular mechanics. The MM3 force field for hydrocarbons. 1
journal, November 1989

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
journal, September 2014

Importance of MM Polarization in QM/MM Studies of Enzymatic Reactions: Assessment of the QM/MM Drude Oscillator Model
journal, May 2017

The Statistical Mechanical Theory of Solutions. I
journal, June 1951

Potential-Induced Ordering Transition of the Adsorbed Layer at the Ionic Liquid/Electrified Metal Interface
journal, July 2010

Iterative Methods for Sparse Linear Systems
book, January 2003

“Solvent-in-salt” systems for design of new materials in chemistry, biology and energy research
journal, January 2018

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields
journal, January 2009

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations
journal, March 2014

Impact of anisotropy on the structure and dynamics of ionic liquids: A computational study of 1-butyl-3-methyl-imidazolium trifluoroacetate
journal, July 2007

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics
journal, October 2014

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction
journal, November 2015

Polarizable Six-Point Water Models from Computational and Empirical Optimization
journal, January 2014

Optimized intermolecular potential functions for liquid hydrocarbons
journal, October 1984