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Journal Articles

Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials

Andrij Vasylenko, Benjamin M. Asher, Christopher M. Collins, Michael W. Gaultois, George R. Darling, Matthew S. Dyer, Matthew J. Rosseinsky

J. Chem. Phys. 160, 054110 (2024)

https://doi.org/10.1063/5.0180818

Published: February 2024

View article titled, Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials

Includes: Supplementary data

Journal Articles

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

William C. Mackrodt, Alexander Platonenko, Fabien Pascale, Roberto Dovesi

J. Chem. Phys. 160, 034705 (2024)

https://doi.org/10.1063/5.0178893

Published: January 2024

View article titled, The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

Journal Articles

NICE-FF: A non-empirical, intermolecular, consistent, and extensible force field for nucleic acids and beyond

Gözde İniş Demir, Adem Tekin

J. Chem. Phys. 159, 244117 (2023)

https://doi.org/10.1063/5.0176641

Published: December 2023

View article titled, NICE-FF: A non-empirical, intermolecular, consistent, and extensible force field for nucleic acids and beyond

Includes: Supplementary data

Journal Articles

The identification of high-pressure phase transition sequence in selected tungstates and molybdates

Li Wang, Jia Wang, Chao Fang, Yuancun Qiao, Yuwei Li

J. Chem. Phys. 159, 244307 (2023)

https://doi.org/10.1063/5.0185952

Published: December 2023

View article titled, The identification of high-pressure phase transition sequence in selected tungstates and molybdates

Includes: Supplementary data

Journal Articles

Accurate prediction of heat conductivity of water by a neuroevolution potential

Ke Xu, Yongchao Hao, Ting Liang, Penghua Ying, Jianbin Xu, Jianyang Wu, Zheyong Fan

J. Chem. Phys. 158, 204114 (2023)

https://doi.org/10.1063/5.0147039

Published: May 2023

View article titled, Accurate prediction of heat conductivity of water by a neuroevolution potential

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

Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet

Alessandro Lunghi, Stefano Sanvito

J. Chem. Phys. 153, 174113 (2020)

https://doi.org/10.1063/5.0017118

Published: November 2020

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Topics

Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N₂V defects in diamond from direct variational calculations of the excited states

NICE-FF: A non-empirical, intermolecular, consistent, and extensible force field for nucleic acids and beyond

The identification of high-pressure phase transition sequence in selected tungstates and molybdates

Accurate prediction of heat conductivity of water by a neuroevolution potential

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

Multiple spin–phonon relaxation pathways in a Kramer single-ion magnet