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Journal Articles

Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields

Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino

J. Chem. Phys. 158, 194107 (2023)

https://doi.org/10.1063/5.0145924

Published: May 2023

View article titled, Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields

Includes: Supplementary data

Journal Articles

A local orientational order parameter for systems of interacting particles

John Çamkıran, Fabian Parsch, Glenn D. Hibbard

J. Chem. Phys. 156, 091101 (2022)

https://doi.org/10.1063/5.0079985

Published: March 2022

View article titled, A local orientational order parameter for systems of interacting particles

Journal Articles

The Li–F–H ternary system at high pressures

Tiange Bi, Andrew Shamp, Tyson Terpstra, Russell J. Hemley, Eva Zurek

J. Chem. Phys. 154, 124709 (2021)

https://doi.org/10.1063/5.0041490

Published: March 2021

View article titled, The Li–F–H ternary system at high pressures

Includes: Supplementary data

Journal Articles

Fantastic n = 4: Ce₅Co_4+xGe_13−ySn_y of the A_n+1M_nX_3n+1 homologous series

Ashley Weiland, Kaya Wei, Gregory T. McCandless, Ryan E. Baumbach, Julia Y. Chan

J. Chem. Phys. 154, 114707 (2021)

https://doi.org/10.1063/5.0045015

Published: March 2021

View article titled, Fantastic n = 4: Ce5Co4+xGe13−ySny of the An+1MnX3n+1 homologous series

Journal Articles

On a new nitrogen sX hydrate from ice XVII

B. Massani, L. J. Conway, A. Hermann, J. Loveday

J. Chem. Phys. 151, 104305 (2019)

https://doi.org/10.1063/1.5100868

Published: September 2019

View article titled, On a new nitrogen sX hydrate from ice XVII

Journal Articles

Reliability of two embedded atom models for the description of Ag@Au nanoalloys

M. Bon, N. Ahmad, R. Erni, D. Passerone

J. Chem. Phys. 151, 064105 (2019)

https://doi.org/10.1063/1.5107495

Published: August 2019

View article titled, Reliability of two embedded atom models for the description of Ag@Au nanoalloys

Journal Articles

Improve the performance of machine-learning potentials by optimizing descriptors

Hao Gao, Junjie Wang, Jian Sun

J. Chem. Phys. 150, 244110 (2019)

https://doi.org/10.1063/1.5097293

Published: June 2019

View article titled, Improve the performance of machine-learning potentials by optimizing descriptors

Journal Articles

Temperature regulation of the contact angle of water droplets on the solid surfaces

Chonghai Qi, Xiaoling Lei, Bo Zhou, Chunlei Wang, Yujun Zheng

J. Chem. Phys. 150, 234703 (2019)

https://doi.org/10.1063/1.5090529

Published: June 2019

View article titled, Temperature regulation of the contact angle of water droplets on the solid surfaces

Includes: Supplementary data

Journal Articles

Simulations of water structure and the possibility of ice nucleation on selected crystal planes of K-feldspar

Abhishek Soni, G. N. Patey

J. Chem. Phys. 150, 214501 (2019)

https://doi.org/10.1063/1.5094645

Published: June 2019

View article titled, Simulations of water structure and the possibility of ice nucleation on selected crystal planes of K-feldspar

Includes: Supplementary data

Journal Articles

Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation

Claire Pétuya, Ludovic Martin-Gondre, Philippe Aurel, Françoise Damay, Arnaud Desmedt

J. Chem. Phys. 150, 184705 (2019)

https://doi.org/10.1063/1.5093202

Published: May 2019

View article titled, Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation

Includes: Supplementary data

Journal Articles

The EXP pair-potential system. III. Thermodynamic phase diagram

Ulf R. Pedersen, Andreas K. Bacher, Thomas B. Schrøder, Jeppe C. Dyre

J. Chem. Phys. 150, 174501 (2019)

https://doi.org/10.1063/1.5094395

Published: May 2019

View article titled, The EXP pair-potential system. III. Thermodynamic phase diagram

Journal Articles

Comparative study of the PBE and SCAN functionals: The particular case of alkali metals

Péter Kovács, Fabien Tran, Peter Blaha, Georg K. H. Madsen

J. Chem. Phys. 150, 164119 (2019)

https://doi.org/10.1063/1.5092748

Published: April 2019

View article titled, Comparative study of the PBE and SCAN functionals: The particular case of alkali metals

Journal Articles

Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals

Simone Sturniolo, Leandro Liborio, Samuel Jackson

J. Chem. Phys. 150, 154301 (2019)

https://doi.org/10.1063/1.5085197

Published: April 2019

View article titled, Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals

Includes: Supplementary data

Journal Articles

Density-functional theory study of the body-centered-cubic and cI16 hard-sphere crystals

Vadim B. Warshavsky, Peter A. Monson, David M. Ford

J. Chem. Phys. 150, 134506 (2019)

https://doi.org/10.1063/1.5090651

Published: April 2019

View article titled, Density-functional theory study of the body-centered-cubic and cI16 hard-sphere crystals

Journal Articles

Cage occupancies, lattice constants, and guest chemical potentials for structure II hydrogen clathrate hydrate from Gibbs ensemble Monte Carlo simulations

Paul E. Brumby, Daisuke Yuhara, Tomohiro Hasegawa, David T. Wu, Amadeu K. Sum, Kenji Yasuoka

J. Chem. Phys. 150, 134503 (2019)

https://doi.org/10.1063/1.5084785

Published: April 2019

View article titled, Cage occupancies, lattice constants, and guest chemical potentials for structure II hydrogen clathrate hydrate from Gibbs ensemble Monte Carlo simulations

Journal Articles

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

Y. Kawashima, K. Ishimura, M. Shiga

J. Chem. Phys. 150, 124103 (2019)

https://doi.org/10.1063/1.5048451

Published: March 2019

View article titled, Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

Includes: Supplementary data

Journal Articles

Helium-hydrogen immiscibility at high pressures

Yu Wang, Xiao Zhang, Shuqing Jiang, Zachary M. Geballe, Teerachote Pakornchote, Maddury Somayazulu, Vitali B. Prakapenka, Eran Greenberg, Alexander F. Goncharov

J. Chem. Phys. 150, 114504 (2019)

https://doi.org/10.1063/1.5086270

Published: March 2019

View article titled, Helium-hydrogen immiscibility at high pressures

Includes: Supplementary data

Journal Articles

Improving collective variables: The case of crystallization

Yue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini, Dan Mendels, Michele Parrinello

J. Chem. Phys. 150, 094509 (2019)

https://doi.org/10.1063/1.5081040

Published: March 2019

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Topics

Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields

A local orientational order parameter for systems of interacting particles

The Li–F–H ternary system at high pressures

Fantastic n = 4: Ce₅Co_4+xGe_13−ySn_y of the A_n+1M_nX_3n+1 homologous series

On a new nitrogen sX hydrate from ice XVII

Reliability of two embedded atom models for the description of Ag@Au nanoalloys

Improve the performance of machine-learning potentials by optimizing descriptors

Temperature regulation of the contact angle of water droplets on the solid surfaces

Simulations of water structure and the possibility of ice nucleation on selected crystal planes of K-feldspar

Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation

The EXP pair-potential system. III. Thermodynamic phase diagram

Comparative study of the PBE and SCAN functionals: The particular case of alkali metals

Comparison between density functional theory and density functional tight binding approaches for finding the muon stopping site in organic molecular crystals

Density-functional theory study of the body-centered-cubic and cI16 hard-sphere crystals

Cage occupancies, lattice constants, and guest chemical potentials for structure II hydrogen clathrate hydrate from Gibbs ensemble Monte Carlo simulations

Ab initio quantum mechanics/molecular mechanics method with periodic boundaries employing Ewald summation technique to electron-charge interaction: Treatment of the surface-dipole term

Helium-hydrogen immiscibility at high pressures

Improving collective variables: The case of crystallization