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Title: Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications

Abstract

We report the availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we compiled the H2Bind275 data set consisting of equilibrium geometries and assessed the performance of 55 density functionals over this data set (Veccham, S. P.; Head-Gordon, M. J. Chem. Theory Comput. 2020, 16, 4963-4982). As it is crucial for computational tools to accurately model the entire potential energy curve (PEC), in addition to the equilibrium geometry, we extended this data set with 389 new data points to include two compressed and three elongated geometries along 78 PECs for H2 binding, forming the H2Bind78 × 7 data set. By assessing the performance of 55 density functionals on this significantly larger and more comprehensive H2Bind78 × 7 data set, we identified the best performing density functionals for H2 binding applications: PBE0-DH, ωB97X-V, ωB97M-V, and DSD-PBEPBE-D3(BJ). The addition of Hartree-Fock exchange improves the performance of density functionals, albeit not uniformly throughout the PEC. We recommend the usage of ωB97X-V and ωB97M-V density functionals as they offer good performance for both geometries and energies. In addition, we also identified B97M-Vmore » and B97M-rV as the best semilocal density functionals for predicting H2 binding energy at its equilibrium geometry.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
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  1. University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1899331
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 125; Journal Issue: 19; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Veccham, Srimukh Prasad, and Head-Gordon, Martin. Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications. United States: N. p., 2021. Web. doi:10.1021/acs.jpca.1c01041.
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Veccham, Srimukh Prasad, & Head-Gordon, Martin. Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications. United States. https://doi.org/10.1021/acs.jpca.1c01041
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Veccham, Srimukh Prasad, and Head-Gordon, Martin. Wed . "Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications". United States. https://doi.org/10.1021/acs.jpca.1c01041. https://www.osti.gov/servlets/purl/1899331.
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@article{osti_1899331,
title = {Assessment of Performance of Density Functionals for Predicting Potential Energy Curves in Hydrogen Storage Applications},
author = {Veccham, Srimukh Prasad and Head-Gordon, Martin},
abstractNote = {We report the availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we compiled the H2Bind275 data set consisting of equilibrium geometries and assessed the performance of 55 density functionals over this data set (Veccham, S. P.; Head-Gordon, M. J. Chem. Theory Comput. 2020, 16, 4963-4982). As it is crucial for computational tools to accurately model the entire potential energy curve (PEC), in addition to the equilibrium geometry, we extended this data set with 389 new data points to include two compressed and three elongated geometries along 78 PECs for H2 binding, forming the H2Bind78 × 7 data set. By assessing the performance of 55 density functionals on this significantly larger and more comprehensive H2Bind78 × 7 data set, we identified the best performing density functionals for H2 binding applications: PBE0-DH, ωB97X-V, ωB97M-V, and DSD-PBEPBE-D3(BJ). The addition of Hartree-Fock exchange improves the performance of density functionals, albeit not uniformly throughout the PEC. We recommend the usage of ωB97X-V and ωB97M-V density functionals as they offer good performance for both geometries and energies. In addition, we also identified B97M-V and B97M-rV as the best semilocal density functionals for predicting H2 binding energy at its equilibrium geometry.},
doi = {10.1021/acs.jpca.1c01041},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 19,
volume = 125,
place = {United States},
year = {Wed May 05 00:00:00 EDT 2021},
month = {Wed May 05 00:00:00 EDT 2021}
}
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Nonlocal van der Waals density functional made simple and efficient
journal, January 2013

Blind test of density-functional-based methods on intermolecular interaction energies
journal, September 2016

  • Taylor, DeCarlos E.; Ángyán, János G.; Galli, Giulia
  • The Journal of Chemical Physics, Vol. 145, Issue 12
  • DOI: 10.1063/1.4961095

Adsorptive hydrogen storage in carbon and porous materials
journal, April 2004

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
journal, February 2016

  • Yu, Haoyu S.; He, Xiao; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 3
  • DOI: 10.1021/acs.jctc.5b01082

Semiempirical hybrid density functional with perturbative second-order correlation
journal, January 2006

  • Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 124, Issue 3
  • DOI: 10.1063/1.2148954

First principles Monte Carlo simulations of unary and binary adsorption: CO 2 , N 2 , and H 2 O in Mg-MOF-74
journal, January 2018

  • Fetisov, Evgenii O.; Shah, Mansi S.; Long, Jeffrey R.
  • Chemical Communications, Vol. 54, Issue 77
  • DOI: 10.1039/C8CC06178E

M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites
journal, August 2014

  • Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R.
  • Journal of the American Chemical Society, Vol. 136, Issue 34, p. 12119-12129
  • DOI: 10.1021/ja506230r

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001

  • Perdew, John P.
  • Density functional theory and its application to materials, AIP Conference Proceedings
  • DOI: 10.1063/1.1390175

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?
journal, April 2017

  • Witte, Jonathon; Mardirossian, Narbe; Neaton, Jeffrey B.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 5
  • DOI: 10.1021/acs.jctc.7b00176

Analytic derivatives for perturbatively corrected “double hybrid” density functionals: Theory, implementation, and applications
journal, March 2007

  • Neese, Frank; Schwabe, Tobias; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 126, Issue 12
  • DOI: 10.1063/1.2712433

Progress on first-principles-based materials design for hydrogen storage
journal, November 2012

  • Park, N.; Choi, K.; Hwang, J.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 49
  • DOI: 10.1073/pnas.1217137109

Hydrogen storage in metal–organic frameworks
journal, January 2009

  • Murray, Leslie J.; Dincă, Mircea; Long, Jeffrey R.
  • Chemical Society Reviews, Vol. 38, Issue 5, p. 1294-1314
  • DOI: 10.1039/b802256a

Recent developments in first-principles force fields for molecules in nanoporous materials
journal, January 2014

  • Fang, Hanjun; Demir, Hakan; Kamakoti, Preeti
  • J. Mater. Chem. A, Vol. 2, Issue 2
  • DOI: 10.1039/C3TA13073H

The correlation consistent composite approach (cc CA ): An alternative to the Gaussian-n methods
journal, March 2006

  • DeYonker, Nathan J.; Cundari, Thomas R.; Wilson, Angela K.
  • The Journal of Chemical Physics, Vol. 124, Issue 11
  • DOI: 10.1063/1.2173988

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

Exceptional hydrogen storage achieved by screening nearly half a million metal-organic frameworks
journal, April 2019

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013

  • Sun, Jianwei; Haunschild, Robin; Xiao, Bing
  • The Journal of Chemical Physics, Vol. 138, Issue 4
  • DOI: 10.1063/1.4789414

Comment on “Generalized Gradient Approximation Made Simple”
journal, January 1998

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
journal, January 2015

  • Yu, Haoyu S.; Zhang, Wenjing; Verma, Pragya
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 18
  • DOI: 10.1039/C5CP01425E

Revised M06 density functional for main-group and transition-metal chemistry
journal, September 2018

  • Wang, Ying; Verma, Pragya; Jin, Xinsheng
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 41
  • DOI: 10.1073/pnas.1810421115

A New Method of Interpolation and Smooth Curve Fitting Based on Local Procedures
journal, October 1970

Materials for hydrogen-based energy storage – past, recent progress and future outlook
journal, June 2020

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008

  • Chai, Jeng-Da; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 44
  • DOI: 10.1039/b810189b

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
journal, March 2015

  • Witte, Jonathon; Goldey, Matthew; Neaton, Jeffrey B.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/ct501050s

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

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
journal, July 2011

  • Brémond, Eric; Adamo, Carlo
  • The Journal of Chemical Physics, Vol. 135, Issue 2
  • DOI: 10.1063/1.3604569

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
journal, July 2011

  • Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 8
  • DOI: 10.1021/ct2002946

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

The heat of formation of NCO
journal, September 1993

  • East, Allan L. L.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466062

High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature
journal, March 2014

  • Colón, Yamil J.; Fairen-Jimenez, David; Wilmer, Christopher E.
  • The Journal of Physical Chemistry C, Vol. 118, Issue 10
  • DOI: 10.1021/jp4122326

Random-phase approximation and its applications in computational chemistry and materials science
journal, June 2012

  • Ren, Xinguo; Rinke, Patrick; Joas, Christian
  • Journal of Materials Science, Vol. 47, Issue 21
  • DOI: 10.1007/s10853-012-6570-4

Simulation of the hydrogen storage in nanoporous carbons with different pore shapes
journal, August 2011

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
journal, July 2010

  • Gráfová, Lucie; Pitoňák, Michal; Řezáč, Jan
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct1002253

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage
journal, March 2017

Assessment of hydrogen storage by physisorption in porous materials
journal, January 2012

  • Bastos-Neto, Moises; Patzschke, Christin; Lange, Marcus
  • Energy & Environmental Science, Vol. 5, Issue 8
  • DOI: 10.1039/c2ee22037g

Enthalpy–entropy correlation for hydrogen adsorption on zeolites
journal, April 2008

Gaussian-4 theory
journal, February 2007

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2436888

Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks
journal, July 2010

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
journal, February 2015

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 142, Issue 7
  • DOI: 10.1063/1.4907719

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
journal, December 2003

  • Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin
  • The Journal of Chemical Physics, Vol. 119, Issue 23
  • DOI: 10.1063/1.1626543

Semilocal density functional obeying a strongly tightened bound for exchange
journal, January 2015

  • Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 3
  • DOI: 10.1073/pnas.1423145112

Ab Initio Study of Hydrogen Adsorption in MOF-5
journal, March 2009

  • Sillar, Kaido; Hofmann, Alexander; Sauer, Joachim
  • Journal of the American Chemical Society, Vol. 131, Issue 11
  • DOI: 10.1021/ja8099079

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
journal, October 2011

  • Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
  • DOI: 10.1021/jz201170d

Theoretical investigations on C 2 H 4 Nb complex as a potential hydrogen storage system, using moller-plesset (MP2) and density functional theory
journal, December 2013

  • Niaz, Saba; Manzoor, Taniya; Islam, Nasarul
  • International Journal of Quantum Chemistry, Vol. 114, Issue 7
  • DOI: 10.1002/qua.24587

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

  • Rappoport, Dmitrij; Furche, Filipp
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3484283

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
journal, July 2009

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ω B97M(2) double hybrid density functional
journal, June 2018

  • Mardirossian, Narbe; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 148, Issue 24
  • DOI: 10.1063/1.5025226

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
journal, September 2019

  • Dubbeldam, David; Walton, Krista S.; Vlugt, Thijs J. H.
  • Advanced Theory and Simulations, Vol. 2, Issue 11
  • DOI: 10.1002/adts.201900135

First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites
journal, January 2013

  • Fang, Hanjun; Kamakoti, Preeti; Ravikovitch, Peter I.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 31
  • DOI: 10.1039/c3cp52246f

An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage
journal, January 2018

  • Allendorf, Mark D.; Hulvey, Zeric; Gennett, Thomas
  • Energy & Environmental Science, Vol. 11, Issue 10
  • DOI: 10.1039/C8EE01085D

Computational investigation of hydrogen storage on scandium–acetylene system
journal, January 2015

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Density Functionals for Hydrogen Storage: Defining the H2Bind275 Test Set with Ab Initio Benchmarks and Assessment of 55 Functionals
journal, June 2020

  • Veccham, Srimukh Prasad; Head-Gordon, Martin
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 8
  • DOI: 10.1021/acs.jctc.0c00292

In pursuit of the ab initio limit for conformational energy prototypes
journal, June 1998

  • Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 108, Issue 23
  • DOI: 10.1063/1.476449

Optimum Conditions for Adsorptive Storage
journal, February 2006

  • Bhatia, Suresh K.; Myers, Alan L.
  • Langmuir, Vol. 22, Issue 4
  • DOI: 10.1021/la0523816

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
journal, January 2006

  • Jurečka, Petr; Šponer, Jiří; Černý, Jiří
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 17, p. 1985-1993
  • DOI: 10.1039/B600027D

mBEEF: An accurate semi-local Bayesian error estimation density functional
journal, April 2014

  • Wellendorff, Jess; Lundgaard, Keld T.; Jacobsen, Karsten W.
  • The Journal of Chemical Physics, Vol. 140, Issue 14
  • DOI: 10.1063/1.4870397

Hydrogen storage capacities of nanoporous carbon calculated by density functional and Møller-Plesset methods
journal, August 2008

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
journal, October 2006

  • Karton, Amir; Rabinovich, Elena; Martin, Jan M. L.
  • The Journal of Chemical Physics, Vol. 125, Issue 14
  • DOI: 10.1063/1.2348881

Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
journal, December 2016

  • Mardirossian, Narbe; Ruiz Pestana, Luis; Womack, James C.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 1
  • DOI: 10.1021/acs.jpclett.6b02527

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
journal, March 2009

  • Zhang, Y.; Xu, X.; Goddard, W. A.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 13
  • DOI: 10.1073/pnas.0901093106

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
journal, January 2016

  • Hui, Kerwin; Chai, Jeng-Da
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940734

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
journal, November 2011

  • Zhang, I. Y.; Xu, X.; Jung, Y.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 50
  • DOI: 10.1073/pnas.1115123108

A Density Functional Theory Study of Hydrogen Adsorption in MOF-5
journal, September 2005

  • Mueller, Tim; Ceder, Gerbrand
  • The Journal of Physical Chemistry B, Vol. 109, Issue 38
  • DOI: 10.1021/jp051202q

Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory
journal, July 2013

  • Kozuch, Sebastian; Martin, Jan M. L.
  • Journal of Computational Chemistry
  • DOI: 10.1002/jcc.23391

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
journal, August 2005

  • Balabanov, Nikolai B.; Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1998907

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004

  • Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1811608

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
journal, February 2019

  • Verma, Pragya; Wang, Ying; Ghosh, Soumen
  • The Journal of Physical Chemistry A, Vol. 123, Issue 13
  • DOI: 10.1021/acs.jpca.8b11499

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
journal, January 2012

  • Peverati, Roberto; Truhlar, Donald G.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 47
  • DOI: 10.1039/c2cp42576a

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
journal, November 2012

  • Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300715s

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
  • DOI: 10.1063/1.470645

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

Random-Phase Approximation Methods
journal, May 2017

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
journal, March 1999

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
journal, April 2013

  • Řezáč, Jan; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
  • DOI: 10.1021/ct400057w

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
journal, December 2002

  • Peterson, Kirk A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 117, Issue 23
  • DOI: 10.1063/1.1520138

High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols
journal, December 2016

  • Tsivion, Ehud; Veccham, Srimukh Prasad; Head-Gordon, Martin
  • ChemPhysChem, Vol. 18, Issue 2
  • DOI: 10.1002/cphc.201601215

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

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals
journal, January 2015

  • Kocman, Mikuláš; Jurečka, Petr; Dubecký, Matúš
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 9
  • DOI: 10.1039/C4CP04354E

Generalized gradient approximation model exchange holes for range-separated hybrids
journal, May 2008

  • Henderson, Thomas M.; Janesko, Benjamin G.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 128, Issue 19
  • DOI: 10.1063/1.2921797

Basis-set convergence of correlated calculations on water
journal, June 1997

  • Helgaker, Trygve; Klopper, Wim; Koch, Henrik
  • The Journal of Chemical Physics, Vol. 106, Issue 23
  • DOI: 10.1063/1.473863

Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
journal, November 1997

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 107, Issue 20
  • DOI: 10.1063/1.475007

A standard grid for density functional calculations
journal, July 1993

Polarizable Force Fields for CO 2 and CH 4 Adsorption in M-MOF-74
journal, February 2017

  • Becker, Tim M.; Heinen, Jurn; Dubbeldam, David
  • The Journal of Physical Chemistry C, Vol. 121, Issue 8
  • DOI: 10.1021/acs.jpcc.6b12052

Hydrogen adsorption and storage on porous materials☆
journal, February 2007

Hydrogen Physisorption on Metal–Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength
journal, December 2014

  • Tsivion, Ehud; Long, Jeffrey R.; Head-Gordon, Martin
  • Journal of the American Chemical Society, Vol. 136, Issue 51
  • DOI: 10.1021/ja5101323
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