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Journal Articles

An ab initio approach to the Hugoniot

Jacob S. Wilkins, Matt I. J. Probert

J. Chem. Phys. 161, 144113 (2024)

https://doi.org/10.1063/5.0229565

Published: October 2024

View article titled, An ab initio approach to the Hugoniot

Journal Articles

From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Vít Turčin, Tatiana Nemirovich, Pavel Jungwirth

J. Chem. Phys. 161, 144302 (2024)

https://doi.org/10.1063/5.0224249

Published: October 2024

View article titled, From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Journal Articles

Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce–Lu)

Jun-Bo Lu, Yang-Yang Zhang, Xue-Lian Jiang, Lian-Wei Ye, Jun Li

J. Chem. Phys. 161, 134115 (2024)

https://doi.org/10.1063/5.0228388

Published: October 2024

View article titled, Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce–Lu)

Journal Articles

Band alignment of CoO(100)–water and CoO(111)–water interfaces accelerated by machine learning potentials

Jin-Yuan Hu, Yong-Bin Zhuang, Jun Cheng

J. Chem. Phys. 161, 134110 (2024)

https://doi.org/10.1063/5.0224137

Published: October 2024

View article titled, Band alignment of CoO(100)–water and CoO(111)–water interfaces accelerated by machine learning potentials

Journal Articles

Phase transition in the shape memory alloy NiTi described by the SCAN meta-GGA functional

Zhigang Wu, John W. Lawson

J. Chem. Phys. 161, 134104 (2024)

https://doi.org/10.1063/5.0229163

Published: October 2024

View article titled, Phase transition in the shape memory alloy NiTi described by the SCAN meta-GGA functional

Journal Articles

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

Yuchi Chen, Qiangqiang Huang, Te-Huan Liu, Ronggui Yang, Xin Qian

J. Chem. Phys. 161, 124111 (2024)

https://doi.org/10.1063/5.0225520

Published: September 2024

View article titled, Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

Includes: Supplementary data

Journal Articles

Revealing the molecular structures of α-Al₂O₃(0001)–water interface by machine learning based computational vibrational spectroscopy

Xianglong Du, Weizhi Shao, Chenglong Bao, Linfeng Zhang, Jun Cheng, Fujie Tang

J. Chem. Phys. 161, 124702 (2024)

https://doi.org/10.1063/5.0230101

Published: September 2024

View article titled, Revealing the molecular structures of α-Al2O3(0001)–water interface by machine learning based computational vibrational spectroscopy

Journal Articles

A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt₁/TiO₂

Nicholas Humphrey, Selin Bac, Shaama Mallikarjun Sharada

J. Chem. Phys. 161, 114709 (2024)

https://doi.org/10.1063/5.0225962

Published: September 2024

View article titled, A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt1/TiO2

Journal Articles

Cluster intercalation of aluminum tetrachloride in AlN cathode: Exploration and analysis of aluminum ion batteries

Shanshan He, Leilei Li, Yijin Wu, Shan He, Donghui Guo

J. Chem. Phys. 161, 114306 (2024)

https://doi.org/10.1063/5.0219080

Published: September 2024

View article titled, Cluster intercalation of aluminum tetrachloride in AlN cathode: Exploration and analysis of aluminum ion batteries

Journal Articles

The structure of water–ammonia mixtures from classical and ab initio molecular dynamics

Gianmarco Munaò, Franz Saija, Giuseppe Cassone

J. Chem. Phys. 161, 094503 (2024)

https://doi.org/10.1063/5.0220328

Published: September 2024

View article titled, The structure of water–ammonia mixtures from classical and ab initio molecular dynamics

Journal Articles

Intracluster reaction dynamics of NO⁺(H₂O)_n

Hiroto Tachikawa

J. Chem. Phys. 161, 094306 (2024)

https://doi.org/10.1063/5.0221836

Published: September 2024

View article titled, Intracluster reaction dynamics of NO+(H2O)n

Journal Articles

Efficient real space formalism for hybrid density functionals

Xin Jing, Phanish Suryanarayana

J. Chem. Phys. 161, 084115 (2024)

https://doi.org/10.1063/5.0225396

Published: August 2024

View article titled, Efficient real space formalism for hybrid density functionals

Journal Articles

GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

Christopher A. Myers, Ken Miyazaki, Thomas Trepl, Christine M. Isborn, Nandini Ananth

J. Chem. Phys. 161, 084114 (2024)

https://doi.org/10.1063/5.0223628

Published: August 2024

View article titled, GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

Journal Articles

The effect of chemical doping on the lithiation processes of the crystalline Si anode ‒ A first-principles study

Han-Hsin Chiang, Li-Yi Pan, Chin-Lung Kuo

J. Chem. Phys. 161, 084702 (2024)

https://doi.org/10.1063/5.0221795

Published: August 2024

View article titled, The effect of chemical doping on the lithiation processes of the crystalline Si anode ‒ A first-principles study

Journal Articles

Improving the precision of forces in real-space pseudopotential density functional theory

Deena Roller, Andrew M. Rappe, Leeor Kronik, Olle Hellman

J. Chem. Phys. 161, 074113 (2024)

https://doi.org/10.1063/5.0218715

Published: August 2024

View article titled, Improving the precision of forces in real-space pseudopotential density functional theory

Journal Articles

Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods

Ajay Khanna, Sapana V. Shedge, Tim J. Zuehlsdorff, Christine M. Isborn

J. Chem. Phys. 161, 044121 (2024)

https://doi.org/10.1063/5.0217080

Published: July 2024

View article titled, Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods

Journal Articles

Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Shao-Chun Lee, Y Z

J. Chem. Phys. 161, 044502 (2024)

https://doi.org/10.1063/5.0215370

Published: July 2024

View article titled, Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Journal Articles

Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study

Yue Li, Jiarui Zhang, Hongbo Zeng, Hao Zhang

J. Chem. Phys. 161, 014503 (2024)

https://doi.org/10.1063/5.0206841

Published: July 2024

View article titled, Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study

Journal Articles

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

Xing Zhang, Chenghan Li, Hong-Zhou Ye, Timothy C. Berkelbach, Garnet Kin-Lic Chan

J. Chem. Phys. 161, 014109 (2024)

https://doi.org/10.1063/5.0212274

Published: July 2024

View article titled, Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

Journal Articles

Unveiling unconventional CH₄–Xe compounds and their thermodynamic properties at extreme conditions

Pan Zhang, Yuelong Ding, Wenwen Cui, Jian Hao, Jingming Shi, Yinwei Li

J. Chem. Phys. 161, 014501 (2024)

https://doi.org/10.1063/5.0218769

Published: July 2024

View article titled, Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions

NARROW

Topics

An ab initio approach to the Hugoniot

From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Improved Gaussian basis sets for norm-conserving 4f-in-core pseudopotentials of trivalent lanthanides (Ln = Ce–Lu)

Band alignment of CoO(100)–water and CoO(111)–water interfaces accelerated by machine learning potentials

Phase transition in the shape memory alloy NiTi described by the SCAN meta-GGA functional

Modeling solvation dynamics of transition metal redox ion through on-the-fly multi-objective Bayesian-optimized force field

Revealing the molecular structures of α-Al₂O₃(0001)–water interface by machine learning based computational vibrational spectroscopy

A configuration sampling study of reaction intermediates constituting catalytic cycles for CO oxidation with Pt₁/TiO₂

Cluster intercalation of aluminum tetrachloride in AlN cathode: Exploration and analysis of aluminum ion batteries

The structure of water–ammonia mixtures from classical and ab initio molecular dynamics

Intracluster reaction dynamics of NO⁺(H₂O)_n

Efficient real space formalism for hybrid density functionals

GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

The effect of chemical doping on the lithiation processes of the crystalline Si anode ‒ A first-principles study

Improving the precision of forces in real-space pseudopotential density functional theory

Calculating absorption and fluorescence spectra for chromophores in solution with ensemble Franck–Condon methods

Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity

Ion association behaviors in the initial stage of calcium carbonate formation: An ab initio study

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

Unveiling unconventional CH₄–Xe compounds and their thermodynamic properties at extreme conditions

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