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Title: Fantasy versus reality in fragment-based quantum chemistry

Authors:
ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1573087
Grant/Contract Number:  
SC0008550
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Herbert, John M. Fantasy versus reality in fragment-based quantum chemistry. United States: N. p., 2019. Web. doi:10.1063/1.5126216.
Herbert, John M. Fantasy versus reality in fragment-based quantum chemistry. United States. doi:10.1063/1.5126216.
Herbert, John M. Thu . "Fantasy versus reality in fragment-based quantum chemistry". United States. doi:10.1063/1.5126216.
@article{osti_1573087,
title = {Fantasy versus reality in fragment-based quantum chemistry},
author = {Herbert, John M.},
abstractNote = {},
doi = {10.1063/1.5126216},
journal = {Journal of Chemical Physics},
number = 17,
volume = 151,
place = {United States},
year = {2019},
month = {11}
}

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Works referenced in this record:

Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
journal, December 2017

  • Ma, Qianli; Werner, Hans-Joachim
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 1
  • DOI: 10.1021/acs.jctc.7b01141

Fast electron correlation methods for molecular clusters without basis set superposition errors
journal, February 2008

  • Kamiya, Muneaki; Hirata, So; Valiev, Marat
  • The Journal of Chemical Physics, Vol. 128, Issue 7
  • DOI: 10.1063/1.2828517

Locally dense basis sets for chemical shift calculations
journal, July 1989

  • Chesnut, D. B.; Moore, K. D.
  • Journal of Computational Chemistry, Vol. 10, Issue 5
  • DOI: 10.1002/jcc.540100507

Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal
journal, June 2011


Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method
journal, January 2004

  • Fedorov, Dmitri G.; Kitaura, Kazuo
  • The Journal of Chemical Physics, Vol. 121, Issue 6
  • DOI: 10.1063/1.1769362

Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters
journal, July 2016

  • Sahu, Nityananda; Singh, Gurmeet; Nandi, Apurba
  • The Journal of Physical Chemistry A, Vol. 120, Issue 28
  • DOI: 10.1021/acs.jpca.6b04519

Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme
journal, July 2019


Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization
journal, May 2016

  • Salim, Michael A.; Willow, Soohaeng Yoo; Hirata, So
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4951687

Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules
journal, April 2015

  • Raghavachari, Krishnan; Saha, Arjun
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500606e

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
journal, January 2012

  • Herbert, John M.; Jacobson, Leif D.; Un Lao, Ka
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp24060b

van der Waals interaction potentials: Many-body basis set superposition effects
journal, October 1983


Evaluation of full valence correlation energies and gradients
journal, June 2019

  • Zimmerman, Paul M.; Rask, Alan E.
  • The Journal of Chemical Physics, Vol. 150, Issue 24
  • DOI: 10.1063/1.5100934

Structure of the gas-phase glycine tripeptide
journal, January 2010

  • Toroz, Dimitrios; van Mourik, Tanja
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 14
  • DOI: 10.1039/b921897a

Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis
journal, November 2008

  • Reinhardt, Peter; Piquemal, Jean-Philip; Savin, Andreas
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 12
  • DOI: 10.1021/ct800242n

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
journal, April 2009

  • Beran, Gregory J. O.
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3121323

Correlation energy of diamond
journal, September 1992


Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
journal, January 2018

  • Liu, Jinfeng; He, Xiao; Zhang, John Z. H.
  • Chemical Science, Vol. 9, Issue 8
  • DOI: 10.1039/c7sc04205a

Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method
journal, June 2009


Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
journal, May 2017

  • Yuan, Dandan; Li, Yunzhi; Ni, Zhigang
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00284

Acetylene aggregates via cluster-building algorithm and molecular tailoring approach
journal, February 2012

  • Rahalkar, Anuja P.; Yeole, Sachin D.; Gadre, Shridhar R.
  • Theoretical Chemistry Accounts, Vol. 131, Issue 2
  • DOI: 10.1007/s00214-012-1095-0

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
journal, April 2019

  • Vuong, Van Quan; Nishimoto, Yoshio; Fedorov, Dmitri G.
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.9b00108

Structures, energetics and vibrational spectra of (H 2 O) 32 clusters: a journey from model potentials to correlated theory
journal, July 2015


Energy-Based Molecular Fragmentation Methods
journal, April 2015

  • Collins, Michael A.; Bettens, Ryan P. A.
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500455b

Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules
journal, December 2012

  • Friedrich, Joachim; Walczak, Katarzyna
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300938w

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion
journal, July 2013

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 16
  • DOI: 10.1021/jz401368u

Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations
journal, November 2012

  • Nanda, Kaushik D.; Beran, Gregory J. O.
  • The Journal of Chemical Physics, Vol. 137, Issue 17
  • DOI: 10.1063/1.4764063

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method
journal, December 2011

  • Fletcher, Graham D.; Fedorov, Dmitri G.; Pruitt, Spencer R.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 1
  • DOI: 10.1021/ct200548v

Strong correlation in incremental full configuration interaction
journal, June 2017

  • Zimmerman, Paul M.
  • The Journal of Chemical Physics, Vol. 146, Issue 22
  • DOI: 10.1063/1.4985566

Time-dependent density functional theory based upon the fragment molecular orbital method
journal, September 2007

  • Chiba, Mahito; Fedorov, Dmitri G.; Kitaura, Kazuo
  • The Journal of Chemical Physics, Vol. 127, Issue 10
  • DOI: 10.1063/1.2772850

N -body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters
journal, November 2013

  • Howard, J. Coleman; Tschumper, Gregory S.
  • The Journal of Chemical Physics, Vol. 139, Issue 18
  • DOI: 10.1063/1.4829463

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
journal, January 2012

  • Pruitt, Spencer R.; Addicoat, Matthew A.; Collins, Michael A.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp00027j

Approximating CCSD(T) Nuclear Magnetic Shielding Calculations Using Composite Methods
journal, October 2015

  • Reid, David M.; Collins, Michael A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00546

State of the Art in Counterpoise Theory
journal, November 1994

  • van Duijneveldt, Frans B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Lenthe, Joop H.
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a007

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies
journal, October 2009

  • Wu, Qin; Ayers, Paul W.; Zhang, Yingkai
  • The Journal of Chemical Physics, Vol. 131, Issue 16
  • DOI: 10.1063/1.3253797

Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems
journal, June 2014

  • Guo, Yang; Li, Wei; Li, Shuhua
  • The Journal of Physical Chemistry A, Vol. 118, Issue 39
  • DOI: 10.1021/jp501976x

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
journal, April 2017

  • Saitow, Masaaki; Becker, Ute; Riplinger, Christoph
  • The Journal of Chemical Physics, Vol. 146, Issue 16
  • DOI: 10.1063/1.4981521

Linear-scaling self-consistent field methods for large molecules
journal, January 2013

  • Kussmann, Jörg; Beer, Matthias; Ochsenfeld, Christian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 6
  • DOI: 10.1002/wcms.1138

Comments on “Further evidence for the existence of two kinds of H-bonds in ice Ih” by Li et al
journal, March 1995


Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
journal, August 2019

  • Eriksen, Janus J.; Gauss, Jürgen
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 9
  • DOI: 10.1021/acs.jctc.9b00456

Investigation of the hydrogen bonding in ice Ih by first-principles density function methods
journal, July 2012

  • Zhang, P.; Tian, L.; Zhang, Z. P.
  • The Journal of Chemical Physics, Vol. 137, Issue 4
  • DOI: 10.1063/1.4736853

Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
journal, August 2013

  • Jansen, Georg
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
  • DOI: 10.1002/wcms.1164

Counterpoise-corrected geometries and harmonic frequencies of N -body clusters: Application to (HF)n (n=3,4)
journal, January 2003

  • Salvador, Pedro; Szczȩśniak, Małgorzata M.
  • The Journal of Chemical Physics, Vol. 118, Issue 2
  • DOI: 10.1063/1.1527011

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets
journal, October 2016


A Fragment Quantum Mechanical Method for Metalloproteins
journal, November 2018

  • Xu, Mingyuan; He, Xiao; Zhu, Tong
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 2
  • DOI: 10.1021/acs.jctc.8b00966

Local Amide I Mode Frequencies and Coupling Constants in Polypeptides
journal, August 2003

  • Choi, Jun-Ho; Ham, Sihyun; Cho, Minhaeng
  • The Journal of Physical Chemistry B, Vol. 107, Issue 34
  • DOI: 10.1021/jp034835i

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
journal, August 2014

  • DiStasio, Robert A.; Santra, Biswajit; Li, Zhaofeng
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893377

Vibrational studies on CO 2 up to 40 GPa by Raman spectroscopy at room temperature
journal, January 1998


Simulations of Raman Spectra Using the Fragment Molecular Orbital Method
journal, July 2014

  • Nakata, Hiroya; Fedorov, Dmitri G.; Yokojima, Satoshi
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct5003829

Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method
journal, July 2011

  • Nagata, Takeshi; Fedorov, Dmitri G.; Ishimura, Kazuya
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3611020

When are Many-Body Effects Significant?
journal, November 2016

  • Ouyang, John F.; Bettens, Ryan P. A.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00864

Localizability of dynamic electron correlation
journal, September 1983


Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
journal, May 2019

  • Carter-Fenk, Kevin; Lao, Ka Un; Liu, Kuan-Yu
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 11
  • DOI: 10.1021/acs.jpclett.9b01156

Symmetry-adapted perturbation theory of three-body nonadditivity in Ar trimer
journal, June 1997

  • Lotrich, Victor F.; Szalewicz, Krzysztof
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473832

Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy
journal, June 1997

  • Lotrich, Victor F.; Szalewicz, Krzysztof
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473831

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method
journal, December 2016

  • Nakata, Hiroya; Fedorov, Dmitri G.
  • The Journal of Physical Chemistry A, Vol. 120, Issue 49
  • DOI: 10.1021/acs.jpca.6b09743

Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates
journal, May 2014

  • Li, Shuhua; Li, Wei; Ma, Jing
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500038z

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
journal, January 2012

  • Zhu, Tong; He, Xiao; Zhang, John Z. H.
  • Phys. Chem. Chem. Phys., Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23746f

Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
journal, January 2012

  • Zhang, Peng; Truhlar, Donald G.; Gao, Jiali
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23758j

Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules
journal, March 2007

  • Li, Wei; Li, Shuhua; Jiang, Yuansheng
  • The Journal of Physical Chemistry A, Vol. 111, Issue 11
  • DOI: 10.1021/jp067721q

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
journal, April 2009

  • Bates, Desiree M.; Tschumper, Gregory S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 15
  • DOI: 10.1021/jp8105919

CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals
journal, February 2016

  • Červinka, Ctirad; Fulem, Michal; Růžička, Květoslav
  • The Journal of Chemical Physics, Vol. 144, Issue 6
  • DOI: 10.1063/1.4941055

The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra
journal, December 2007

  • Crawford, T. Daniel; Tam, Mary C.; Abrams, Micah L.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 48
  • DOI: 10.1021/jp075046u

Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography
journal, October 2016

  • Beran, Gregory J. O.; Hartman, Joshua D.; Heit, Yonaton N.
  • Accounts of Chemical Research, Vol. 49, Issue 11
  • DOI: 10.1021/acs.accounts.6b00404

Incremental full configuration interaction
journal, March 2017

  • Zimmerman, Paul M.
  • The Journal of Chemical Physics, Vol. 146, Issue 10
  • DOI: 10.1063/1.4977727

2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions
journal, June 2018


Assessing Many-Body Effects of Water Self-Ions. I: OH (H 2 O) n Clusters
journal, March 2018

  • Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 4
  • DOI: 10.1021/acs.jctc.7b01273

Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor
journal, April 2015

  • Saha, Arjun; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 5
  • DOI: 10.1021/ct501045s

Molecular tailoring approach for exploring structures, energetics and properties of clusters
journal, January 2010

  • Gadre, Shridhar R.; Jovan Jose, K. V.; Rahalkar, Anuja P.
  • Journal of Chemical Sciences, Vol. 122, Issue 1
  • DOI: 10.1007/s12039-010-0004-0

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
journal, April 2018

  • Lao, Ka Un; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 6
  • DOI: 10.1021/acs.jctc.8b00058

Exploring the accuracy of relative molecular energies with local correlation theory
journal, June 2008


Fragmentation Methods: A Route to Accurate Calculations on Large Systems
journal, August 2011

  • Gordon, Mark S.; Fedorov, Dmitri G.; Pruitt, Spencer R.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200093j

Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy
journal, August 2003

  • Zhang, Da W.; Zhang, J. Z. H.
  • The Journal of Chemical Physics, Vol. 119, Issue 7
  • DOI: 10.1063/1.1591727

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970


Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
journal, April 2015

  • Brunk, Elizabeth; Rothlisberger, Ursula
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500628b

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method
journal, March 2014


Theoretical Characterization of the (H 2 O) 21 Cluster:  Application of an n -body Decomposition Procedure
journal, September 2006

  • Cui, Jun; Liu, Hanbin; Jordan, Kenneth D.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 38
  • DOI: 10.1021/jp056416m

Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
journal, August 2015

  • Jose, K. V. Jovan; Beckett, Daniel; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 9
  • DOI: 10.1021/acs.jctc.5b00647

Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method
journal, June 2019

  • Liu, Jinfeng; Sun, Haitao; Glover, William J.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 26
  • DOI: 10.1021/acs.jpca.8b12552

On basis set superposition error corrected stabilization energies for large n -body clusters
journal, October 2011

  • Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael
  • The Journal of Chemical Physics, Vol. 135, Issue 13
  • DOI: 10.1063/1.3644961

Basis set superposition error in N-body clusters
journal, October 2003


Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals
journal, November 2013

  • Müller, Carsten; Usvyat, Denis
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 12
  • DOI: 10.1021/ct400797w

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
journal, April 2011

  • Mayhall, Nicholas J.; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct200033b

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
journal, December 2014

  • Lao, Ka Un; Herbert, John M.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 2
  • DOI: 10.1021/jp5098603

Enabling ab initio Hessian and frequency calculations of large molecules
journal, December 2008

  • Rahalkar, Anuja P.; Ganesh, V.; Gadre, Shridhar R.
  • The Journal of Chemical Physics, Vol. 129, Issue 23
  • DOI: 10.1063/1.2978387

Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient
journal, February 2011


Corrected small basis set Hartree-Fock method for large systems
journal, May 2013

  • Sure, Rebecca; Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 34, Issue 19
  • DOI: 10.1002/jcc.23317

Hydrogen bonds between water molecules: thermal expansivity of ice and water
journal, February 2001


Wavefunction methods for noncovalent interactions: Noncovalent interactions
journal, July 2011

  • Hohenstein, Edward G.; Sherrill, C. David
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.84

Surface-enhanced Raman scattering from polystyrene on gold clusters
journal, January 2009

  • Anema, J. R.; Brolo, A. G.; Felten, A.
  • Journal of Raman Spectroscopy
  • DOI: 10.1002/jrs.2504

Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory
journal, August 2011

  • Szalewicz, Krzysztof
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.86

Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
journal, September 2006

  • Ganesh, V.; Dongare, Rameshwar K.; Balanarayan, P.
  • The Journal of Chemical Physics, Vol. 125, Issue 10
  • DOI: 10.1063/1.2339019

Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method
journal, January 2017

  • Liu, Jinfeng; He, Xiao
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 31
  • DOI: 10.1039/c7cp03356g

Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach
journal, July 2009

  • He, Xiao; Wang, Bing; Merz, Kenneth M.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 30
  • DOI: 10.1021/jp901992p

Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model
journal, March 2013

  • Zhu, Tong; Zhang, John Z. H.; He, Xiao
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 4
  • DOI: 10.1021/ct300999w

Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules
journal, August 2018

  • Khire, Subodh S.; Bartolotti, Libero J.; Gadre, Shridhar R.
  • The Journal of Chemical Physics, Vol. 149, Issue 6
  • DOI: 10.1063/1.5036595

Approaching the complete-basis limit with a truncated many-body expansion
journal, December 2013

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 139, Issue 22
  • DOI: 10.1063/1.4836637

Fast electron correlation methods for molecular clusters in the ground and excited states
journal, August 2005


Lattice constants and thermal expansion of H 2 O and D 2 O ice I h between 10 and 265 K
journal, December 1994

  • Röttger, K.; Endriss, A.; Ihringer, J.
  • Acta Crystallographica Section B Structural Science, Vol. 50, Issue 6
  • DOI: 10.1107/s0108768194004933

Cluster-in-Molecule Local Correlation Approach for Periodic Systems
journal, March 2019

  • Wang, Yuqi; Ni, Zhigang; Li, Wei
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 5
  • DOI: 10.1021/acs.jctc.8b01200

Time-dependent density functional theory with the multilayer fragment molecular orbital method
journal, August 2007


First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications
journal, March 2017


Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction
journal, August 2018

  • Heindel, Joseph P.; Yu, Qi; Bowman, Joel M.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 9
  • DOI: 10.1021/acs.jctc.8b00598

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
journal, March 2014

  • Parker, Trent M.; Burns, Lori A.; Parrish, Robert M.
  • The Journal of Chemical Physics, Vol. 140, Issue 9
  • DOI: 10.1063/1.4867135

An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers
journal, July 2015

  • Liu, Jie; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 143, Issue 3
  • DOI: 10.1063/1.4926837

Local Treatment of Electron Correlation
journal, January 1993


Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water
journal, October 2006

  • Mukhopadhyay, Parag; Zuber, Gérard; Goldsmith, Michael-Rock
  • ChemPhysChem, Vol. 7, Issue 12
  • DOI: 10.1002/cphc.200600477

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
journal, January 2009

  • Li, Hui; Fedorov, Dmitri G.; Nagata, Takeshi
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.21363

Fully Integrated Effective Fragment Molecular Orbital Method
journal, April 2013

  • Pruitt, Spencer R.; Steinmann, Casper; Jensen, Jan H.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
  • DOI: 10.1021/ct4001119

Predicting Organic Crystal Lattice Energies with Chemical Accuracy
journal, December 2010

  • Beran, Gregory J. O.; Nanda, Kaushik
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 24
  • DOI: 10.1021/jz101383z

Systematic fragmentation of large molecules by annihilation
journal, January 2012

  • Collins, Michael A.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23832b

Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
journal, March 2014

  • Kennedy, Matthew R.; McDonald, Ashley Ringer; DePrince, A. Eugene
  • The Journal of Chemical Physics, Vol. 140, Issue 12
  • DOI: 10.1063/1.4869686

Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature
journal, August 2006

  • Giordano, Valentina M.; Datchi, Frédéric; Dewaele, Agnès
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2215609

Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level
journal, January 2015

  • Sahu, Nityananda; Gadre, Shridhar R.
  • The Journal of Chemical Physics, Vol. 142, Issue 1
  • DOI: 10.1063/1.4905004

The embedded many-body expansion for energetics of molecular crystals
journal, October 2012

  • Bygrave, P. J.; Allan, N. L.; Manby, F. R.
  • The Journal of Chemical Physics, Vol. 137, Issue 16
  • DOI: 10.1063/1.4759079

Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach
journal, March 2016

  • Sahu, Nityananda; Gadre, Shridhar R.
  • The Journal of Chemical Physics, Vol. 144, Issue 11
  • DOI: 10.1063/1.4943966

QM/MM: what have we learned, where are we, and where do we go from here?
journal, July 2006


Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches
journal, February 2013

  • Richard, Ryan M.; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct300985h

On the direct calculation of localized HF orbitals in molecule clusters, layers and solids
journal, January 1977

  • Stoll, Hermann; Preu�, Heinzwerner
  • Theoretica Chimica Acta, Vol. 46, Issue 1
  • DOI: 10.1007/bf00551649

Tailoring approach for obtaining molecular orbitals of large systems#
journal, January 2012


Understanding the many-body expansion for large systems. II. Accuracy considerations
journal, April 2016

  • Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M.
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4947087

Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters
journal, May 2019

  • Khire, Subodh S.; Gadre, Shridhar R.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 23
  • DOI: 10.1021/acs.jpca.9b03481

Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
journal, February 2016


Water nanodroplets: Predictions of five model potentials
journal, May 2013

  • Kazachenko, Sergey; Thakkar, Ajit J.
  • The Journal of Chemical Physics, Vol. 138, Issue 19
  • DOI: 10.1063/1.4804399

Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom
journal, January 2004

  • Bytautas, Laimutis; Ruedenberg, Klaus
  • The Journal of Chemical Physics, Vol. 121, Issue 22
  • DOI: 10.1063/1.1811603

Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach
journal, February 2015

  • Jose, K. V. Jovan; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct501026m

Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method
journal, August 2010

  • Fedorov, Dmitri G.; Slipchenko, Lyudmila V.; Kitaura, Kazuo
  • The Journal of Physical Chemistry A, Vol. 114, Issue 33
  • DOI: 10.1021/jp101724p

Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?
journal, September 2018


Further evidence for the existence of two kinds of H-bonds in ice Ih
journal, September 1994


Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
journal, November 2012

  • Krylov, Anna I.; Gill, Peter M. W.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3
  • DOI: 10.1002/wcms.1122

Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method
journal, January 2011

  • Fedorov, Dmitri G.; Alexeev, Yuri; Kitaura, Kazuo
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 4
  • DOI: 10.1021/jz1016894

Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
journal, November 2014

  • Morrison, Adrian F.; You, Zhi-Qiang; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct500765m

Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”
journal, August 2014

  • Del Ben, Mauro; Schönherr, Mandes; Hutter, Jürg
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 17
  • DOI: 10.1021/jz501672u

Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy
journal, March 2013

  • Wang, Xianwei; Liu, Jinfeng; Zhang, John Z. H.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp400779t

Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII
journal, May 2014

  • Gilliard, Kandis; Sode, Olaseni; Hirata, So
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4873919

Natural triple excitations in local coupled cluster calculations with pair natural orbitals
journal, October 2013

  • Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas
  • The Journal of Chemical Physics, Vol. 139, Issue 13
  • DOI: 10.1063/1.4821834

Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method
journal, November 2008

  • Fedorov, Dmitri G.; Jensen, Jan H.; Deka, Ramesh C.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 46
  • DOI: 10.1021/jp805435n

ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 144, Issue 21
  • DOI: 10.1063/1.4952647

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
journal, October 2013

  • Del Ben, Mauro; Schönherr, Mandes; Hutter, Jürg
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
  • DOI: 10.1021/jz401931f

Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach
journal, October 2008

  • Hua, Weijie; Fang, Tao; Li, Wei
  • The Journal of Physical Chemistry A, Vol. 112, Issue 43
  • DOI: 10.1021/jp8026385

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
journal, April 2016


Trouble with the Many-Body Expansion
journal, June 2014

  • Ouyang, John F.; Cvitkovic, Milan W.; Bettens, Ryan P. A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct500396b

Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
journal, December 2010

  • Ghosh, Debashree; Kosenkov, Dmytro; Vanovschi, Vitalii
  • The Journal of Physical Chemistry A, Vol. 114, Issue 48
  • DOI: 10.1021/jp107557p

Six-fold coordinated carbon dioxide VI
journal, December 2006

  • Iota, Valentin; Yoo, Choong-Shik; Klepeis, Jae-Hyun
  • Nature Materials, Vol. 6, Issue 1
  • DOI: 10.1038/nmat1800

Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation
journal, July 2006

  • Chen, X. H.; Zhang, J. Z. H.
  • The Journal of Chemical Physics, Vol. 125, Issue 4
  • DOI: 10.1063/1.2218341

A new fragment-based approach for calculating electronic excitation energies of large systems
journal, January 2012

  • Ma, Yingjin; Liu, Yang; Ma, Haibo
  • The Journal of Chemical Physics, Vol. 136, Issue 2
  • DOI: 10.1063/1.3675915

Accurate Relative Energies and Binding Energies of Large Ice–Liquid Water Clusters and Periodic Structures
journal, May 2017


Theoretical study of the prion protein based on the fragment molecular orbital method
journal, December 2009

  • Ishikawa, Takeshi; Ishikura, Takakazu; Kuwata, Kazuo
  • Journal of Computational Chemistry, Vol. 30, Issue 16
  • DOI: 10.1002/jcc.21265

Ab initio prediction of the polymorph phase diagram for crystalline methanol
journal, January 2018

  • Červinka, Ctirad; Beran, Gregory J. O.
  • Chemical Science, Vol. 9, Issue 20
  • DOI: 10.1039/c8sc01237g

Determination of Structure and Properties of Molecular Crystals from First Principles
journal, October 2014

  • Szalewicz, Krzysztof
  • Accounts of Chemical Research, Vol. 47, Issue 11
  • DOI: 10.1021/ar500275m

The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule
journal, August 2010

  • Bytautas, Laimutis; Ruedenberg, Klaus
  • The Journal of Physical Chemistry A, Vol. 114, Issue 33
  • DOI: 10.1021/jp9120595

Perspective on the structure of liquid water
journal, November 2011


Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
journal, May 2016

  • Lao, Ka Un; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 6
  • DOI: 10.1021/acs.jctc.6b00155

Toward a wavefunction-based treatment of strong electron correlation in extended systems by means of incremental methods
journal, July 2019

  • Stoll, Hermann
  • The Journal of Chemical Physics, Vol. 151, Issue 4
  • DOI: 10.1063/1.5109860

Consistent structures and interactions by density functional theory with small atomic orbital basis sets
journal, August 2015

  • Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph
  • The Journal of Chemical Physics, Vol. 143, Issue 5
  • DOI: 10.1063/1.4927476

Fragment Quantum Mechanical Method for Large-Sized Ion–Water Clusters
journal, April 2017

  • Liu, Jinfeng; Qi, Lian-Wen; Zhang, John Z. H.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 5
  • DOI: 10.1021/acs.jctc.7b00149

Evidence for two kinds of hydrogen bond in ice
journal, September 1993


Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi
journal, March 2018

  • Richard, Ryan M.; Bakr, Brandon W.; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 5
  • DOI: 10.1021/acs.jctc.7b01232

An analysis of the hydrogen bond in ice
journal, December 1990

  • White, Julia C.; Davidson, Ernest R.
  • The Journal of Chemical Physics, Vol. 93, Issue 11
  • DOI: 10.1063/1.459332

Periodic and fragment models based on the local correlation approach
journal, January 2018

  • Usvyat, Denis; Maschio, Lorenzo; Schütz, Martin
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4
  • DOI: 10.1002/wcms.1357

Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods
journal, August 2019

  • Nagy, Péter R.; Kállay, Mihály
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 10
  • DOI: 10.1021/acs.jctc.9b00511

Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case
journal, August 2011

  • Ucisik, Melek N.; Dashti, Danial S.; Faver, John C.
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3624750

Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion
journal, January 2018

  • McKinley, Jessica L.; Beran, Gregory J. O.
  • Faraday Discussions, Vol. 211
  • DOI: 10.1039/c8fd00048d

Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method
journal, June 2010


A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems
journal, August 2003

  • Hopkins, Brian W.; Tschumper, Gregory S.
  • Journal of Computational Chemistry, Vol. 24, Issue 13
  • DOI: 10.1002/jcc.10319

Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method
journal, September 2015

  • Otsuka, Takao; Okimoto, Noriaki; Taiji, Makoto
  • Journal of Computational Chemistry, Vol. 36, Issue 30
  • DOI: 10.1002/jcc.24055

Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules
journal, March 1985

  • Schwenke, David W.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 82, Issue 5
  • DOI: 10.1063/1.448335

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
journal, October 2011

  • Wen, Shuhao; Beran, Gregory J. O.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 11
  • DOI: 10.1021/ct200541h

Exploring chemistry with the fragment molecular orbital method
journal, January 2012

  • Fedorov, Dmitri G.; Nagata, Takeshi; Kitaura, Kazuo
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23784a

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?
journal, July 2016

  • Heit, Yonaton N.; Beran, Gregory J. O.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 4
  • DOI: 10.1107/s2052520616005382

Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17
journal, July 2011

  • Bates, Desiree M.; Smith, Joshua R.; Janowski, Tomasz
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3609922

Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
journal, August 2007

  • Fedorov, Dmitri G.; Kitaura, Kazuo
  • The Journal of Physical Chemistry A, Vol. 111, Issue 30
  • DOI: 10.1021/jp0716740

Structure of liquid water – a dynamical mixture of tetrahedral and ‘ring-and-chain’ like structures
journal, January 2017

  • Liu, Jinfeng; He, Xiao; Zhang, John Z. H.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 19
  • DOI: 10.1039/c7cp00667e

Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment
journal, February 2017

  • Jose, K. V. Jovan; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 3
  • DOI: 10.1021/acs.jctc.6b00922

Chemical applications carried out by local pair natural orbital based coupled-cluster methods
journal, January 2014


Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers
journal, May 2005


Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations
journal, November 2018

  • Kobayashi, Rika; Amos, Roger D.; Reid, David M.
  • The Journal of Physical Chemistry A, Vol. 122, Issue 46
  • DOI: 10.1021/acs.jpca.8b09565

The importance of three-body terms in the fragment molecular orbital method
journal, April 2004

  • Fedorov, Dmitri G.; Kitaura, Kazuo
  • The Journal of Chemical Physics, Vol. 120, Issue 15
  • DOI: 10.1063/1.1687334

Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters
journal, May 2014

  • Sahu, Nityananda; Gadre, Shridhar R.
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500079b

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
journal, August 2014


Nearsightedness of electronic matter
journal, August 2005

  • Prodan, E.; Kohn, W.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
  • DOI: 10.1073/pnas.0505436102

MOLECULAR TAILORING APPROACH: TOWARDS PC-BASED AB INITIO TREATMENT OF LARGE MOLECULES
journal, December 2006

  • Gadre, Shridhar R.; Ganesh, V.
  • Journal of Theoretical and Computational Chemistry, Vol. 05, Issue 04
  • DOI: 10.1142/s021963360600260x

Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition
journal, October 2013

  • Shieh, S. R.; Jarrige, I.; Wu, M.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 46
  • DOI: 10.1073/pnas.1305116110

Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?
journal, January 2016

  • Yuan, Dandan; Shen, Xiaoling; Li, Wei
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 24
  • DOI: 10.1039/c6cp01931e

Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet?
journal, January 2019

  • Červinka, Ctirad; Beran, Gregory J. O.
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 27
  • DOI: 10.1039/c9cp01572h

Response to “Comment on ‘Fermi resonance in solid CO 2 under pressure’” [J. Chem. Phys. 140, 177101 (2014)]
journal, May 2014

  • Hirata, So; Sode, Olaseni; Keçeli, Murat
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4873692

Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems.
journal, April 2015

  • Findlater, Alexander D.; Zahariev, Federico; Gordon, Mark S.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 15
  • DOI: 10.1021/jp509266g

Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
journal, November 2015

  • Closser, Kristina D.; Ge, Qinghui; Mao, Yuezhi
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 12
  • DOI: 10.1021/acs.jctc.5b00703

Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution
journal, December 2015


Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment
journal, September 2007


Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
journal, April 2017


Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
journal, August 2018

  • Eriksen, Janus J.; Gauss, Jürgen
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 10
  • DOI: 10.1021/acs.jctc.8b00680

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds
journal, July 2012


Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
journal, October 2012

  • Lao, Ka Un; Herbert, John M.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 22
  • DOI: 10.1021/jz301015p

Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
journal, November 2006

  • Dahlke, Erin E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 1
  • DOI: 10.1021/ct600253j

Intermolecular Interaction in Water Hexamer
journal, November 2010

  • Chen, Yiming; Li, Hui
  • The Journal of Physical Chemistry A, Vol. 114, Issue 43
  • DOI: 10.1021/jp104822e

A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
journal, March 1976

  • Kitaura, Kazuo; Morokuma, Keiji
  • International Journal of Quantum Chemistry, Vol. 10, Issue 2
  • DOI: 10.1002/qua.560100211

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
journal, January 2005


On the role of charge transfer in halogen bonding
journal, January 2017

  • Řezáč, Jan; de la Lande, Aurélien
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 1
  • DOI: 10.1039/c6cp07475h

Aiming for Benchmark Accuracy with the Many-Body Expansion
journal, June 2014

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500119q

Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges
journal, September 2014

  • Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 141, Issue 9
  • DOI: 10.1063/1.4894185

Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method
journal, May 2009


Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method
journal, April 2013

  • Ma, Yingjin; Ma, Haibo
  • The Journal of Physical Chemistry A, Vol. 117, Issue 17
  • DOI: 10.1021/jp401168s

Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields
journal, July 2014

  • Gao, Jiali; Truhlar, Donald G.; Wang, Yingjie
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar5002186

Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes
journal, January 2015

  • Řezáč, Jan; de la Lande, Aurélien
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct501115m

Correlation effects and many-body interactions in water clusters
journal, January 2018

  • Heßelmann, Andreas
  • Beilstein Journal of Organic Chemistry, Vol. 14
  • DOI: 10.3762/bjoc.14.83

Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method
journal, May 2014


The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications: Fragment molecular orbital method in GAMESS
journal, June 2017

  • Fedorov, Dmitri G.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 6
  • DOI: 10.1002/wcms.1322

Dispersion-Corrected Mean-Field Electronic Structure Methods
journal, April 2016


Molecular carbon dioxide at high pressure and high temperature
journal, February 2007


Incoherent inelastic neutron scattering measurements on ice VII: Are there two kinds of hydrogen bonds in ice?
journal, November 2005


A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)
journal, January 2004

  • Fedorov, Dmitri G.; Olson, Ryan M.; Kitaura, Kazuo
  • Journal of Computational Chemistry, Vol. 25, Issue 6
  • DOI: 10.1002/jcc.20018

Computing optical rotation via an N-body approach
journal, January 2014


Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding
journal, December 2014

  • Jensen, Frank
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 1
  • DOI: 10.1021/ct5009526

Pair interaction energy decomposition analysis
journal, January 2006

  • Fedorov, Dmitri G.; Kitaura, Kazuo
  • Journal of Computational Chemistry, Vol. 28, Issue 1
  • DOI: 10.1002/jcc.20496

Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections
journal, March 2011

  • Grimme, Stefan
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
  • DOI: 10.1002/wcms.30

A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures
journal, October 2013

  • Li, Jinjin; Sode, Olaseni; Voth, Gregory A.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3647

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
journal, March 2016


Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon
journal, December 2009

  • Hermann, Andreas; Schwerdtfeger, Peter
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3279303

Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol
journal, January 2017

  • Červinka, Ctirad; Beran, Gregory J. O.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 44
  • DOI: 10.1039/c7cp06605h

Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams
journal, April 2014

  • Hirata, So; Gilliard, Kandis; He, Xiao
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500041m

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
journal, May 2016

  • Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars
  • Chemical Reviews, Vol. 116, Issue 13
  • DOI: 10.1021/acs.chemrev.5b00644

Fragment Quantum Mechanical Calculation of Proteins and Its Applications
journal, May 2014

  • He, Xiao; Zhu, Tong; Wang, Xianwei
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500077t

Many-Body Dispersion in Molecular Clusters
journal, September 2019

  • Alkan, Melisa; Xu, Peng; Gordon, Mark S.
  • The Journal of Physical Chemistry A, Vol. 123, Issue 39
  • DOI: 10.1021/acs.jpca.9b05977

Correlation Energy Extrapolation by Many-Body Expansion
journal, October 2016

  • Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus
  • The Journal of Physical Chemistry A, Vol. 121, Issue 4
  • DOI: 10.1021/acs.jpca.6b10953

Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method
journal, August 2012


Automatic Generation of Intermolecular Potential Energy Surfaces
journal, November 2016

  • Metz, Michael P.; Piszczatowski, Konrad; Szalewicz, Krzysztof
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00913

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory
journal, July 2019

  • Liu, Kuan-Yu; Carter-Fenk, Kevin; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 151, Issue 3
  • DOI: 10.1063/1.5111869

Infrared spectroscopy of proteins
journal, September 2007


Appraisal of molecular tailoring approach for large clusters
journal, March 2013

  • Sahu, Nityananda; Yeole, Sachin D.; Gadre, Shridhar R.
  • The Journal of Chemical Physics, Vol. 138, Issue 10
  • DOI: 10.1063/1.4793706

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters
journal, January 2009

  • Friedrich, Joachim; Dolg, Michael
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 2
  • DOI: 10.1021/ct800355e

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring:  Effect of Dispersion and BSSE
journal, December 2007

  • Shields, Ashley E.; van Mourik, Tanja
  • The Journal of Physical Chemistry A, Vol. 111, Issue 50
  • DOI: 10.1021/jp076496p

Fragment-based 13 C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods
journal, September 2015

  • Hartman, Joshua D.; Monaco, Stephen; Schatschneider, Bohdan
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4922649

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods
journal, August 2010

  • Steinmann, Casper; Fedorov, Dmitri G.; Jensen, Jan H.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 33
  • DOI: 10.1021/jp101498m

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs
journal, October 2017

  • Liu, Kuan-Yu; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4986110

Development of the four-body corrected fragment molecular orbital (FMO4) method
journal, January 2012


Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method
journal, January 2010

  • Rahalkar, Anuja P.; Katouda, Michio; Gadre, Shridhar R.
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.21533

The Combined Fragmentation and Systematic Molecular Fragmentation Methods
journal, June 2014

  • Collins, Michael A.; Cvitkovic, Milan W.; Bettens, Ryan P. A.
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500088d

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
journal, March 2015

  • Liakos, Dimitrios G.; Sparta, Manuel; Kesharwani, Manoj K.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/ct501129s

Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules
journal, September 2015


Accuracy and efficiency of electronic energies from systematic molecular fragmentation
journal, September 2006

  • Collins, Michael A.; Deev, Vitali A.
  • The Journal of Chemical Physics, Vol. 125, Issue 10
  • DOI: 10.1063/1.2347710

Second-order many-body perturbation study of ice Ih
journal, November 2012

  • He, Xiao; Sode, Olaseni; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 137, Issue 20
  • DOI: 10.1063/1.4767898

Multilayer Formulation of the Fragment Molecular Orbital Method (FMO)
journal, March 2005

  • Fedorov, Dmitri G.; Ishida, Toyokazu; Kitaura, Kazuo
  • The Journal of Physical Chemistry A, Vol. 109, Issue 11
  • DOI: 10.1021/jp047186z

Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers
journal, September 2016

  • Katouda, Michio; Naruse, Akira; Hirano, Yukihiko
  • Journal of Computational Chemistry, Vol. 37, Issue 30
  • DOI: 10.1002/jcc.24491

The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry
journal, October 2014

  • Ramabhadran, Raghunath O.; Raghavachari, Krishnan
  • Accounts of Chemical Research, Vol. 47, Issue 12
  • DOI: 10.1021/ar500294s

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16
journal, October 2010

  • Yoo, Soohaeng; Aprà, Edoardo; Zeng, Xiao Cheng
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 20
  • DOI: 10.1021/jz101245s

Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation
journal, January 2015

  • Reid, David M.; Collins, Michael A.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 7
  • DOI: 10.1039/c4cp05116e

Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring
journal, August 2012

  • Furtado, Jonathan P.; Rahalkar, Anuja P.; Shanker, Sudhanshu
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 16
  • DOI: 10.1021/jz300663u

Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties
journal, May 2019

  • Peyton, Benjamin G.; Crawford, T. Daniel
  • The Journal of Physical Chemistry A, Vol. 123, Issue 20
  • DOI: 10.1021/acs.jpca.9b03864

Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes
journal, January 1996

  • Chen, Wei; Gordon, Mark S.
  • The Journal of Physical Chemistry, Vol. 100, Issue 34
  • DOI: 10.1021/jp960694r

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory
journal, May 2016


Fully analytic energy gradient in the fragment molecular orbital method
journal, March 2011

  • Brorsen, Kurt; Fedorov, Dmitri G.
  • The Journal of Chemical Physics, Vol. 134, Issue 12
  • DOI: 10.1063/1.3568010

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

  • Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2002239

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?
journal, February 2016

  • Willow, Soohaeng Yoo; Zeng, Xiao Cheng; Xantheas, Sotiris S.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 4
  • DOI: 10.1021/acs.jpclett.5b02430

On the correlation energy of graphite
journal, December 1992

  • Stoll, Hermann
  • The Journal of Chemical Physics, Vol. 97, Issue 11
  • DOI: 10.1063/1.463415

Generalized energy-based fragmentation approach for modeling condensed phase systems: Generalized energy-based fragmentation approach
journal, January 2017

  • Fang, Tao; Li, Yunzhi; Li, Shuhua
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 2
  • DOI: 10.1002/wcms.1297

QM/MM Methods for Biomolecular Systems
journal, January 2009

  • Senn, Hans Martin; Thiel, Walter
  • Angewandte Chemie International Edition, Vol. 48, Issue 7
  • DOI: 10.1002/anie.200802019

Accurate treatment of nonbonded interactions within systematic molecular fragmentation
journal, January 2009

  • Addicoat, Matthew A.; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 131, Issue 10
  • DOI: 10.1063/1.3222639

Benchmark Study of the Interaction Energy for an (H 2 O) 16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results
journal, June 2013

  • Wang, Fang-Fang; Deible, Michael J.; Jordan, Kenneth D.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp404541c

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework
journal, January 2008

  • Hratchian, Hrant P.; Parandekar, Priya V.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 128, Issue 3
  • DOI: 10.1063/1.2814164

Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method
journal, January 2019

  • Nakata, Hiroya; Fedorov, Dmitri G.
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 25
  • DOI: 10.1039/c9cp00940j

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
journal, January 2014

  • Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 140, Issue 4
  • DOI: 10.1063/1.4862644

Electrostatically Embedded Many-Body Expansion for Simulations
journal, December 2007

  • Dahlke, Erin E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
  • DOI: 10.1021/ct700223r

Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H 2 O) n , n = 3–10
journal, August 2011

  • Bates, Desiree M.; Smith, Joshua R.; Tschumper, Gregory S.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 9
  • DOI: 10.1021/ct200176t

Multicentred QM/QM methods for overlapping model systems
journal, January 2005


Many-Body Basis Set Superposition Effect
journal, October 2015

  • Ouyang, John F.; Bettens, Ryan P. A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00343

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
journal, January 2012

  • Wen, Shuhao; Nanda, Kaushik; Huang, Yuanhang
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 21
  • DOI: 10.1039/c2cp23949c

Analytic Gradients for the Effective Fragment Molecular Orbital Method
journal, September 2016

  • Bertoni, Colleen; Gordon, Mark S.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 10
  • DOI: 10.1021/acs.jctc.6b00337

The ONIOM Method and Its Applications
journal, April 2015

  • Chung, Lung Wa; Sameera, W. M. C.; Ramozzi, Romain
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr5004419

Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase
journal, July 2016

  • Demerdash, Omar; Head-Gordon, Teresa
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00335

Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation
journal, August 2007

  • Mukhopadhyay, Parag; Zuber, Gérard; Wipf, Peter
  • Angewandte Chemie International Edition, Vol. 46, Issue 34
  • DOI: 10.1002/anie.200702273

The structure of ambient water
journal, June 2010

  • Clark, Gary N. I.; Cappa, Christopher D.; Smith, Jared D.
  • Molecular Physics, Vol. 108, Issue 11
  • DOI: 10.1080/00268971003762134

Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient
journal, September 2012

  • Brorsen, Kurt R.; Minezawa, Noriyuki; Xu, Feng
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 12
  • DOI: 10.1021/ct3007869

Approximate ab initio energies by systematic molecular fragmentation
journal, April 2005

  • Deev, Vitali; Collins, Michael A.
  • The Journal of Chemical Physics, Vol. 122, Issue 15
  • DOI: 10.1063/1.1879792

Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations
journal, October 2007

  • Elsohly, Adel M.; Shaw, Cynthia L.; Guice, Marlo E.
  • Molecular Physics, Vol. 105, Issue 19-22
  • DOI: 10.1080/00268970701633126

Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels
journal, January 2014

  • Flaig, Denis; Maurer, Marina; Hanni, Matti
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 2
  • DOI: 10.1021/ct400780f

Water — an enduring mystery
journal, March 2008


The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry
journal, January 2001

  • Gordon, Mark S.; Freitag, Mark A.; Bandyopadhyay, Pradipta
  • The Journal of Physical Chemistry A, Vol. 105, Issue 2
  • DOI: 10.1021/jp002747h

Perturbation theory of three-body exchange nonadditivity and application to helium trimer
journal, January 2000

  • Lotrich, Victor F.; Szalewicz, Krzysztof
  • The Journal of Chemical Physics, Vol. 112, Issue 1
  • DOI: 10.1063/1.480567

Theoretical predictions suggest carbon dioxide phases III and VII are identical
journal, January 2017

  • Sontising, Watit; Heit, Yonaton N.; McKinley, Jessica L.
  • Chem. Sci., Vol. 8, Issue 11
  • DOI: 10.1039/c7sc03267f

Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
journal, October 2011

  • Hesselmann, Andreas
  • The Journal of Physical Chemistry A, Vol. 115, Issue 41
  • DOI: 10.1021/jp205031e

Assessing Many-Body Effects of Water Self-Ions. II: H 3 O + (H 2 O) n Clusters
journal, July 2019

  • Egan, Colin K.; Paesani, Francesco
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 9
  • DOI: 10.1021/acs.jctc.9b00418

Natural population analysis
journal, July 1985

  • Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
  • The Journal of Chemical Physics, Vol. 83, Issue 2
  • DOI: 10.1063/1.449486

Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions
journal, November 2018

  • Debnath, Sibali; Sengupta, Arkajyoti; Jose, K. V. Jovan
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 12
  • DOI: 10.1021/acs.jctc.8b00525

Fermi resonance in solid CO 2 under pressure
journal, February 2013

  • Sode, Olaseni; Keçeli, Murat; Yagi, Kiyoshi
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4790537

Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle
journal, September 2011

  • Litasov, Konstantin D.; Goncharov, Alexander F.; Hemley, Russell J.
  • Earth and Planetary Science Letters, Vol. 309, Issue 3-4
  • DOI: 10.1016/j.epsl.2011.07.006

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)
journal, August 2018

  • Lao, Ka Un; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 10
  • DOI: 10.1021/acs.jctc.8b00527

The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods
journal, July 2014

  • Fedorov, Dmitri G.; Asada, Naoya; Nakanishi, Isao
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500224r

Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals
journal, October 2014

  • Hartman, Joshua D.; Beran, Gregory J. O.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 11
  • DOI: 10.1021/ct500749h

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors
journal, January 2015

  • Werner, Hans-Joachim; Knizia, Gerald; Krause, Christine
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 2
  • DOI: 10.1021/ct500725e

Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides
journal, January 2016


Fragment molecular orbital method: application to polypeptides
journal, March 2000


Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
journal, September 2017

  • Eriksen, Janus J.; Lipparini, Filippo; Gauss, Jürgen
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 18
  • DOI: 10.1021/acs.jpclett.7b02075

Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules
journal, November 2018

  • Khire, Subodh S.; Sahu, Nityananda; Gadre, Shridhar R.
  • Journal of Chemical Sciences, Vol. 130, Issue 11
  • DOI: 10.1007/s12039-018-1568-3

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction
journal, September 2015

  • Willow, Soohaeng Yoo; Salim, Michael A.; Kim, Kwang S.
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep14358

Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method
journal, September 2018

  • Nakata, Hiroya; Fedorov, Dmitri G.
  • Journal of Computational Chemistry, Vol. 39, Issue 25
  • DOI: 10.1002/jcc.25360

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
journal, July 2017

  • Schwilk, Max; Ma, Qianli; Köppl, Christoph
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 8
  • DOI: 10.1021/acs.jctc.7b00554

Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework
journal, September 2019

  • Pham, Buu Q.; Gordon, Mark S.
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 10
  • DOI: 10.1021/acs.jctc.9b00409

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
journal, August 2012

  • Richard, Ryan M.; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 137, Issue 6
  • DOI: 10.1063/1.4742816

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
journal, August 2010

  • Hua, Shugui; Hua, Weijie; Li, Shuhua
  • The Journal of Physical Chemistry A, Vol. 114, Issue 31
  • DOI: 10.1021/jp103074f

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
journal, September 2013

  • Gillan, M. J.; Alfè, D.; Bygrave, P. J.
  • The Journal of Chemical Physics, Vol. 139, Issue 11
  • DOI: 10.1063/1.4820906

Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method
journal, August 2018

  • Thapa, Bishnu; Beckett, Daniel; Erickson, Jon
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 10
  • DOI: 10.1021/acs.jctc.8b00531

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
journal, May 2006

  • Vreven, Thom; Byun, K. Suzie; Komáromi, István
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 3
  • DOI: 10.1021/ct050289g

Understanding the many-body expansion for large systems. I. Precision considerations
journal, July 2014

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 141, Issue 1
  • DOI: 10.1063/1.4885846

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
journal, November 2008

  • Hohenstein, Edward G.; Chill, Samuel T.; Sherrill, C. David
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 12
  • DOI: 10.1021/ct800308k

Accuracy of finite-difference harmonic frequencies in density functional theory
journal, May 2017

  • Liu, Kuan-Yu; Liu, Jie; Herbert, John M.
  • Journal of Computational Chemistry, Vol. 38, Issue 19
  • DOI: 10.1002/jcc.24811

The Fragment Molecular Orbital Method for Geometry Optimizations of Polypeptides and Proteins
journal, April 2007

  • Fedorov, Dmitri G.; Ishida, Toyokazu; Uebayasi, Masami
  • The Journal of Physical Chemistry A, Vol. 111, Issue 14
  • DOI: 10.1021/jp0671042

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
journal, October 2014

  • Nishimoto, Yoshio; Fedorov, Dmitri G.; Irle, Stephan
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 11
  • DOI: 10.1021/ct500489d

Efficient and Accurate Fragmentation Methods
journal, May 2014

  • Pruitt, Spencer R.; Bertoni, Colleen; Brorsen, Kurt R.
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500097m

An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations
journal, August 2006

  • Li, Shuhua; Shen, Jun; Li, Wei
  • The Journal of Chemical Physics, Vol. 125, Issue 7
  • DOI: 10.1063/1.2244566

Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods
journal, December 2014

  • Fang, Tao; Li, Wei; Gu, Fangwei
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 1
  • DOI: 10.1021/ct500833k

Many-Body Energy Decomposition with Basis Set Superposition Error Corrections
journal, April 2017

  • Mayer, István; Bakó, Imre
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 5
  • DOI: 10.1021/acs.jctc.7b00303

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets
journal, December 2013

  • Holden, Zachary C.; Richard, Ryan M.; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 139, Issue 24
  • DOI: 10.1063/1.4850655

Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach
journal, February 2018

  • Thapa, Bishnu; Beckett, Daniel; Jovan Jose, K. V.
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 3
  • DOI: 10.1021/acs.jctc.7b01198

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
journal, June 2008

  • Xie, Wangshen; Song, Lingchun; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 128, Issue 23
  • DOI: 10.1063/1.2936122