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Title: Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy

Abstract

Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be obtained using various sophisticated electronic structure methods that can now be applied to periodic systems. The adsorption energy of water on boron nitride substrates, going from zero to 2-dimensional periodicity, is particularly interesting as it calls for an accurate treatment of polarizable electrostatics and dispersion interactions, as well as posing a practical challenge to experiments and electronic structure methods. Here, we present reference adsorption energies, static polarizabilities, and dynamic polarizabilities, for water on BN substrates of varying size and dimension. Adsorption energies are computed with coupled cluster theory, fixed-node quantum Monte Carlo (FNQMC), the random phase approximation, and second order Møller-Plesset theory. These wavefunction based correlated methods are found to agree in molecular as well as periodic systems. The best estimate of the water/h-BN adsorption energy is -107 ± 7 meV from FNQMC. In addition, the water adsorption energy on the BN substrates could be expected to grow monotonically with the size of the substrate due to increased dispersion interactions, but interestingly, this is not themore » case here. This peculiar finding is explained using the static polarizabilities and molecular dispersion coefficients of the systems, as computed from time-dependent density functional theory (DFT). Dynamic as well as static polarizabilities are found to be highly anisotropic in these systems. Finally, the many-body dispersion method in DFT emerges as a particularly useful estimation of finite size effects for other expensive, many-body wavefunction based methods.« less

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5];  [6]; ORCiD logo [7]; ORCiD logo [5];  [4];  [8]; ORCiD logo [7]
  1. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. of Luxembourg (Luxembourg). Physics and Materials Science Research Unit
  2. Max-Planck Society, Berlin (Germany). Fritz Haber Inst.
  3. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom). Dept. of Earth Sciences
  4. Max-Planck Inst. for Solid State Research, Stuttgart (Germany)
  5. Univ. of Vienna, Wien (Austria). Faculty of Physics, and Center for Computational Materials Sciences
  6. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom). Dept. of Physics and Astronomy, and Dept. of Chemistry
  7. Thomas Young Centre and London Centre for Nanotechnology (United Kingdom); Univ. College London (United Kingdom). Dept. of Physics and Astronomy
  8. Univ. of Luxembourg (Luxembourg). Physics and Materials Science Research Unit
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1565595
Alternate Identifier(s):
OSTI ID: 1373330
Grant/Contract Number:  
AC02-06CH11357; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chemistry; physics

Citation Formats

Al-Hamdani, Yasmine S., Rossi, Mariana, Alfè, Dario, Tsatsoulis, Theodoros, Ramberger, Benjamin, Brandenburg, Jan Gerit, Zen, Andrea, Kresse, Georg, Grüneis, Andreas, Tkatchenko, Alexandre, and Michaelides, Angelos. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. United States: N. p., 2017. Web. doi:10.1063/1.4985878.
Al-Hamdani, Yasmine S., Rossi, Mariana, Alfè, Dario, Tsatsoulis, Theodoros, Ramberger, Benjamin, Brandenburg, Jan Gerit, Zen, Andrea, Kresse, Georg, Grüneis, Andreas, Tkatchenko, Alexandre, & Michaelides, Angelos. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. United States. doi:10.1063/1.4985878.
Al-Hamdani, Yasmine S., Rossi, Mariana, Alfè, Dario, Tsatsoulis, Theodoros, Ramberger, Benjamin, Brandenburg, Jan Gerit, Zen, Andrea, Kresse, Georg, Grüneis, Andreas, Tkatchenko, Alexandre, and Michaelides, Angelos. Fri . "Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy". United States. doi:10.1063/1.4985878. https://www.osti.gov/servlets/purl/1565595.
@article{osti_1565595,
title = {Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy},
author = {Al-Hamdani, Yasmine S. and Rossi, Mariana and Alfè, Dario and Tsatsoulis, Theodoros and Ramberger, Benjamin and Brandenburg, Jan Gerit and Zen, Andrea and Kresse, Georg and Grüneis, Andreas and Tkatchenko, Alexandre and Michaelides, Angelos},
abstractNote = {Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be obtained using various sophisticated electronic structure methods that can now be applied to periodic systems. The adsorption energy of water on boron nitride substrates, going from zero to 2-dimensional periodicity, is particularly interesting as it calls for an accurate treatment of polarizable electrostatics and dispersion interactions, as well as posing a practical challenge to experiments and electronic structure methods. Here, we present reference adsorption energies, static polarizabilities, and dynamic polarizabilities, for water on BN substrates of varying size and dimension. Adsorption energies are computed with coupled cluster theory, fixed-node quantum Monte Carlo (FNQMC), the random phase approximation, and second order Møller-Plesset theory. These wavefunction based correlated methods are found to agree in molecular as well as periodic systems. The best estimate of the water/h-BN adsorption energy is -107 ± 7 meV from FNQMC. In addition, the water adsorption energy on the BN substrates could be expected to grow monotonically with the size of the substrate due to increased dispersion interactions, but interestingly, this is not the case here. This peculiar finding is explained using the static polarizabilities and molecular dispersion coefficients of the systems, as computed from time-dependent density functional theory (DFT). Dynamic as well as static polarizabilities are found to be highly anisotropic in these systems. Finally, the many-body dispersion method in DFT emerges as a particularly useful estimation of finite size effects for other expensive, many-body wavefunction based methods.},
doi = {10.1063/1.4985878},
journal = {Journal of Chemical Physics},
number = 4,
volume = 147,
place = {United States},
year = {2017},
month = {7}
}

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Works referenced in this record:

Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
journal, April 2010

  • Casula, Michele; Moroni, Saverio; Sorella, Sandro
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3380831

Quantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water
journal, May 2014

  • Morales, Miguel A.; Gergely, John R.; McMinis, Jeremy
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
  • DOI: 10.1021/ct500129p

Systematically convergent method for accurate total energy calculations with localized atomic orbitals
journal, September 2010


Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements
journal, December 2012

  • Campbell, Charles T.; Sellers, Jason R. V.
  • Chemical Reviews, Vol. 113, Issue 6
  • DOI: 10.1021/cr300329s

Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
journal, May 2012

  • Liakos, Dimitrios G.; Neese, Frank
  • The Journal of Physical Chemistry A, Vol. 116, Issue 19
  • DOI: 10.1021/jp302096v

Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
journal, June 2016


Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
journal, May 2005

  • Trail, J. R.; Needs, R. J.
  • The Journal of Chemical Physics, Vol. 122, Issue 17
  • DOI: 10.1063/1.1888569

The Role of Surface Chemistry in Adhesion and Wetting of Gecko Toe Pads
journal, October 2014

  • Badge, Ila; Stark, Alyssa Y.; Paoloni, Eva L.
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep06643

Nonlocal pseudopotentials and diffusion Monte Carlo
journal, September 1991

  • Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M.
  • The Journal of Chemical Physics, Vol. 95, Issue 5
  • DOI: 10.1063/1.460849

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule
journal, September 2013

  • Zen, Andrea; Luo, Ye; Sorella, Sandro
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct400382m

Adsorption and diffusion of water on graphene from first principles
journal, July 2011


Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods
journal, November 2014

  • Ganesh, P.; Kim, Jeongnim; Park, Changwon
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 12
  • DOI: 10.1021/ct500617z

Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
journal, May 2015

  • Al-Hamdani, Yasmine S.; Ma, Ming; Alfè, Dario
  • The Journal of Chemical Physics, Vol. 142, Issue 18
  • DOI: 10.1063/1.4921106

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
journal, January 2016

  • Riplinger, Christoph; Pinski, Peter; Becker, Ute
  • The Journal of Chemical Physics, Vol. 144, Issue 2
  • DOI: 10.1063/1.4939030

Static and Dynamical Correlation in Diradical Molecules by Quantum Monte Carlo Using the Jastrow Antisymmetrized Geminal Power Ansatz
journal, February 2014

  • Zen, Andrea; Coccia, Emanuele; Luo, Ye
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 3
  • DOI: 10.1021/ct401008s

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
journal, February 2013

  • Tkatchenko, Alexandre; Ambrosetti, Alberto; DiStasio, Robert A.
  • The Journal of Chemical Physics, Vol. 138, Issue 7
  • DOI: 10.1063/1.4789814

Porous boron nitride nanosheets for effective water cleaning
journal, April 2013

  • Lei, Weiwei; Portehault, David; Liu, Dan
  • Nature Communications, Vol. 4, Article No. 1777
  • DOI: 10.1038/ncomms2818

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
journal, August 2010

  • Grüneis, Andreas; Marsman, Martijn; Kresse, Georg
  • The Journal of Chemical Physics, Vol. 133, Issue 7
  • DOI: 10.1063/1.3466765

Evidence for van der Waals adhesion in gecko setae
journal, August 2002

  • Autumn, K.; Sitti, M.; Liang, Y. A.
  • Proceedings of the National Academy of Sciences, Vol. 99, Issue 19
  • DOI: 10.1073/pnas.192252799

Finite-size errors in continuum quantum Monte Carlo calculations
journal, September 2008


Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations
journal, April 2011


Density functional calculations of molecular bond energies
journal, April 1986

  • Becke, A. D.
  • The Journal of Chemical Physics, Vol. 84, Issue 8
  • DOI: 10.1063/1.450025

Finite-size errors in quantum many-body simulations of extended systems
journal, January 1999

  • Kent, P. R. C.; Hood, Randolph Q.; Williamson, A. J.
  • Physical Review B, Vol. 59, Issue 3
  • DOI: 10.1103/physrevb.59.1917

Scaling laws for van der Waals interactions in nanostructured materials
journal, August 2013

  • Gobre, Vivekanand V.; Tkatchenko, Alexandre
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3341

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

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
journal, April 2011

  • Ma, Jie; Michaelides, Angelos; Alfè, Dario
  • The Journal of Chemical Physics, Vol. 134, Issue 13
  • DOI: 10.1063/1.3569134

Finite-Size Correction in Many-Body Electronic Structure Calculations
journal, March 2008


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

Predicting crystal structures of organic compounds
journal, January 2014


Femtomole Adsorption Calorimetry on Single-Crystal Surfaces
journal, April 1998

  • Brown, W. A.; Kose, R.; King, D. A.
  • Chemical Reviews, Vol. 98, Issue 2
  • DOI: 10.1021/cr9700890

Diffusion Monte Carlo Method with Lattice Regularization
journal, September 2005


On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
journal, October 2013

  • Santra, Biswajit; Klimeš, Jiří; Tkatchenko, Alexandre
  • The Journal of Chemical Physics, Vol. 139, Issue 15
  • DOI: 10.1063/1.4824481

Singles correlation energy contributions in solids
journal, September 2015

  • Klimeš, Jiří; Kaltak, Merzuk; Maggio, Emanuele
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4929346

On the physisorption of water on graphene: a CCSD(T) study
journal, January 2011

  • Voloshina, Elena; Usvyat, Denis; Schütz, Martin
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 25
  • DOI: 10.1039/c1cp20609e

From plane waves to local Gaussians for the simulation of correlated periodic systems
journal, August 2016

  • Booth, George H.; Tsatsoulis, Theodoros; Chan, Garnet Kin-Lic
  • The Journal of Chemical Physics, Vol. 145, Issue 8
  • DOI: 10.1063/1.4961301

How strongly do hydrogen and water molecules stick to carbon nanomaterials?
journal, March 2017

  • Al-Hamdani, Yasmine S.; Alfè, Dario; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 146, Issue 9
  • DOI: 10.1063/1.4977180

Norm-conserving Hartree–Fock pseudopotentials and their asymptotic behavior
journal, January 2005

  • Trail, J. R.; Needs, R. J.
  • The Journal of Chemical Physics, Vol. 122, Issue 1
  • DOI: 10.1063/1.1829049

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

  • Blum, Volker; Gehrke, Ralf; Hanke, Felix
  • Computer Physics Communications, Vol. 180, Issue 11
  • DOI: 10.1016/j.cpc.2009.06.022

Finite-Size Error in Many-Body Simulations with Long-Range Interactions
journal, August 2006


Communication: Finite size correction in periodic coupled cluster theory calculations of solids
journal, October 2016

  • Liao, Ke; Grüneis, Andreas
  • The Journal of Chemical Physics, Vol. 145, Issue 14
  • DOI: 10.1063/1.4964307

Predictive G W calculations using plane waves and pseudopotentials
journal, August 2014


Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes
journal, March 2016

  • Lei, Shulai; Paulus, Beate; Li, Shujuan
  • Journal of Computational Chemistry, Vol. 37, Issue 14
  • DOI: 10.1002/jcc.24342

Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions
journal, January 1996


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


Communication: On the stability of ice 0, ice i, and Ih
journal, October 2014

  • Quigley, D.; Alfè, D.; Slater, B.
  • The Journal of Chemical Physics, Vol. 141, Issue 16
  • DOI: 10.1063/1.4900772

Making the random phase approximation to electronic correlation accurate
journal, October 2009

  • Grüneis, Andreas; Marsman, Martijn; Harl, Judith
  • The Journal of Chemical Physics, Vol. 131, Issue 15
  • DOI: 10.1063/1.3250347

Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
journal, April 2015

  • Zen, Andrea; Luo, Ye; Mazzola, Guglielmo
  • The Journal of Chemical Physics, Vol. 142, Issue 14
  • DOI: 10.1063/1.4917171

Accurate surface and adsorption energies from many-body perturbation theory
journal, July 2010

  • Schimka, L.; Harl, J.; Stroppa, A.
  • Nature Materials, Vol. 9, Issue 9
  • DOI: 10.1038/nmat2806

The ORCA program system: The ORCA program system
journal, June 2011

  • Neese, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.81

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

First Principles Methods: A Perspective from Quantum Monte Carlo
journal, December 2013

  • Morales, Miguel; Clay, Raymond; Pierleoni, Carlo
  • Entropy, Vol. 16, Issue 1
  • DOI: 10.3390/e16010287

Nanoscale π–π stacked molecules are bound by collective charge fluctuations
journal, February 2017

  • Hermann, Jan; Alfè, Dario; Tkatchenko, Alexandre
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14052

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory
journal, January 2008


A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
journal, May 2017

  • Tsatsoulis, Theodoros; Hummel, Felix; Usvyat, Denis
  • The Journal of Chemical Physics, Vol. 146, Issue 20
  • DOI: 10.1063/1.4984048

Efficient localized basis set for quantum Monte Carlo calculations on condensed matter
journal, October 2004


The interaction between hexagonal boron nitride and water from first principles
journal, June 2015

  • Wu, Yanbin; Wagner, Lucas K.; Aluru, Narayana R.
  • The Journal of Chemical Physics, Vol. 142, Issue 23
  • DOI: 10.1063/1.4922491

The effect of surface water and wetting on gecko adhesion
journal, August 2012

  • Stark, A. Y.; Sullivan, T. W.; Niewiarowski, P. H.
  • Journal of Experimental Biology, Vol. 215, Issue 17
  • DOI: 10.1242/jeb.070912

Fixed‐node quantum Monte Carlo for molecules a) b)
journal, December 1982

  • Reynolds, Peter J.; Ceperley, David M.; Alder, Berni J.
  • The Journal of Chemical Physics, Vol. 77, Issue 11
  • DOI: 10.1063/1.443766

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

Energy-consistent pseudopotentials for quantum Monte Carlo calculations
journal, June 2007

  • Burkatzki, M.; Filippi, C.; Dolg, M.
  • The Journal of Chemical Physics, Vol. 126, Issue 23
  • DOI: 10.1063/1.2741534

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis
journal, March 2017

  • Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg
  • The Journal of Chemical Physics, Vol. 146, Issue 10
  • DOI: 10.1063/1.4976937

Properties of reactive oxygen species by quantum Monte Carlo
journal, July 2014

  • Zen, Andrea; Trout, Bernhardt L.; Guidoni, Leonardo
  • The Journal of Chemical Physics, Vol. 141, Issue 1
  • DOI: 10.1063/1.4885144

Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
journal, September 2016


Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids
journal, July 2016


Applications of graphene and its derivatives as an adsorbent for heavy metal and dye removal: a systematic and comprehensive overview
journal, January 2015

  • Yusuf, Mohammed; Elfghi, F. M.; Zaidi, Shabi Abbas
  • RSC Advances, Vol. 5, Issue 62
  • DOI: 10.1039/c5ra07223a

Hexagonal boron nitride and water interaction parameters
journal, April 2016

  • Wu, Yanbin; Wagner, Lucas K.; Aluru, Narayana R.
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4947094

Evidence for stable square ice from quantum Monte Carlo
journal, December 2016


Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers
journal, May 1998


Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
journal, October 2011


NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations
journal, May 2014

  • Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 6
  • DOI: 10.1021/ct5001268

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo
journal, May 2014

  • Cox, Stephen J.; Towler, Michael D.; Alfè, Dario
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4871873

Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations
journal, July 2015

  • Gillan, M. J.; Alfè, D.; Manby, F. R.
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4926444

Long-range correlation energy calculated from coupled atomic response functions
journal, May 2014

  • Ambrosetti, Alberto; Reilly, Anthony M.; DiStasio, Robert A.
  • The Journal of Chemical Physics, Vol. 140, Issue 18
  • DOI: 10.1063/1.4865104

Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods
journal, January 2010

  • Jenness, Glen R.; Karalti, Ozan; Jordan, Kenneth D.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 24
  • DOI: 10.1039/c000988a

Toward Accurate Adsorption Energetics on Clay Surfaces
journal, November 2016

  • Zen, Andrea; Roch, Loïc M.; Cox, Stephen J.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 46
  • DOI: 10.1021/acs.jpcc.6b09559

Surface wettability plays a significant role in gecko adhesion underwater
journal, April 2013

  • Stark, A. Y.; Badge, I.; Wucinich, N. A.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 16
  • DOI: 10.1073/pnas.1219317110

The role of databases in support of computational chemistry calculations
journal, October 1996

  • Feller, David
  • Journal of Computational Chemistry, Vol. 17, Issue 13
  • DOI: 10.1002/jcc.9

The Influence of Retardation on the London-van der Waals Forces
journal, February 1948


Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry
journal, October 2010


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si
journal, August 2014


Green function Monte Carlo with stochastic reconfiguration: An effective remedy for the sign problem
journal, January 2000


Noncovalent Interactions by Quantum Monte Carlo
journal, April 2016


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

Application of the method of increments to the adsorption of H 2 S on graphene
journal, November 2009

  • Paulus, Beate; Rosciszewski, Krzysztof
  • International Journal of Quantum Chemistry, Vol. 109, Issue 13
  • DOI: 10.1002/qua.22233

Elimination of Coulomb finite-size effects in quantum many-body simulations
journal, February 1997


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

Quantum Monte Carlo Treatment of the Charge Transfer and Diradical Electronic Character in a Retinal Chromophore Minimal Model
journal, February 2015

  • Zen, Andrea; Coccia, Emanuele; Gozem, Samer
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 3
  • DOI: 10.1021/ct501122z

Ab initio calculations of CO physisorption on ceria(111)
journal, August 2009


Systematic study of finite-size effects in quantum Monte Carlo calculations of real metallic systems
journal, September 2015

  • Azadi, Sam; Foulkes, W. M. C.
  • The Journal of Chemical Physics, Vol. 143, Issue 10
  • DOI: 10.1063/1.4922619

Application of the method of increments to the adsorption of CO on the CeO2(110) surface
journal, June 2008

  • Müller, Carsten; Herschend, Björn; Hermansson, Kersti
  • The Journal of Chemical Physics, Vol. 128, Issue 21
  • DOI: 10.1063/1.2921799

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale
journal, March 2016

  • Ambrosetti, Alberto; Ferri, Nicola; DiStasio, Robert A.
  • Science, Vol. 351, Issue 6278
  • DOI: 10.1126/science.aae0509

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
journal, January 2009

  • Marsman, M.; Grüneis, A.; Paier, J.
  • The Journal of Chemical Physics, Vol. 130, Issue 18
  • DOI: 10.1063/1.3126249

Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
journal, November 2014

  • Al-Hamdani, Yasmine S.; Alfè, Dario; von Lilienfeld, O. Anatole
  • The Journal of Chemical Physics, Vol. 141, Issue 18
  • DOI: 10.1063/1.4898356

Rationale for mixing exact exchange with density functional approximations
journal, December 1996

  • Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron
  • The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985
  • DOI: 10.1063/1.472933

H 2 on corrugated graphene: Diffusion Monte Carlo calculations
journal, July 2013


Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
journal, June 2014

  • Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct5003225

Van der Waals density functionals applied to solids
journal, May 2011


Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009


Elasticity of hexagonal boron nitride: Inelastic x-ray scattering measurements
journal, January 2006