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Journal Articles

First-principles study on pressure-induced superconductivity and structural design on transition metal diborides

Chao Zhou, Hongyu Yu, Zihan Zhang, Zekun Yu, Jinming Zhu, Kuo Bao, Tian Cui

J. Chem. Phys. 161, 084712 (2024)

https://doi.org/10.1063/5.0225610

Published: August 2024

View article titled, First-principles study on pressure-induced superconductivity and structural design on transition metal diborides

Journal Articles

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

Bernhard Schmiedmayer, Georg Kresse

J. Chem. Phys. 161, 084703 (2024)

https://doi.org/10.1063/5.0217243

Published: August 2024

View article titled, Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

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

A nearly complete treatment of the effect of non-adiabaticity on rovibrational energies of H 3 + (Part III)

Ralph Jaquet

J. Chem. Phys. 161, 054109 (2024)

https://doi.org/10.1063/5.0215051

Published: August 2024

View article titled, A nearly complete treatment of the effect of non-adiabaticity on rovibrational energies of H 3 + (Part III)

Journal Articles

Chemiresistive effect of p-type delafossite CuScO₂ microsheets to gaseous alcohols

Hai Liu, Yu Zong, Tingting Zhao, Zhi Yang, Lunchao Zhong, Wenhuan Zhu

J. Chem. Phys. 161, 054709 (2024)

https://doi.org/10.1063/5.0206331

Published: August 2024

View article titled, Chemiresistive effect of p-type delafossite CuScO2 microsheets to gaseous alcohols

Journal Articles

Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Bruno Candelas, Nerea Zabala, Peter Koval, Antton Babaze, Daniel Sánchez-Portal, Javier Aizpurua

J. Chem. Phys. 161, 044707 (2024)

https://doi.org/10.1063/5.0216464

Published: July 2024

View article titled, Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Journal Articles

Theoretical study of electronic structures, magnetic properties, and ultrafast spin manipulation in transition metal adsorbed polycyclic-aromatic-hydrocarbon molecules

Menglin Xie, Shangjie Ma, Weiqi Li, Jie Song, Yongyuan Jiang, Yuhang Jing, Chun Li, Georgios Lefkidis, Wolfgang Hübner, Wei Jin

J. Chem. Phys. 161, 044301 (2024)

https://doi.org/10.1063/5.0206485

Published: July 2024

View article titled, Theoretical study of electronic structures, magnetic properties, and ultrafast spin manipulation in transition metal adsorbed polycyclic-aromatic-hydrocarbon molecules

Journal Articles

First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica

Yuqi Wang, Yaolin Zhao, Zhongcun Chen, Ziqi Jia, Dayin Tong, Shaowei Nie, Zitong Han

J. Chem. Phys. 161, 034705 (2024)

https://doi.org/10.1063/5.0206938

Published: July 2024

View article titled, First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica

Journal Articles

Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H₆ under high pressure: A first-principles study

Pugeng Hou, Yao Ma, Mi Pang, Yongmao Cai, Yuhua Shen, Hui Xie, Fubo Tian

J. Chem. Phys. 161, 024504 (2024)

https://doi.org/10.1063/5.0219790

Published: July 2024

View article titled, Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study

Journal Articles

The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

Xinrui Wang, Yingqiang Wei, Zhiyuan Kuang, Xing Wang, Mian Dai, Xiuyong Li, Runqing Lu, Wang Liu, Jin Chang, Chao Ma, Wei Huang, Qiming Peng, Jianpu Wang

J. Chem. Phys. 161, 014303 (2024)

https://doi.org/10.1063/5.0200362

Published: July 2024

View article titled, The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

Journal Articles

Deep insight on Li interlayer migration in O3-type NaLi_1/3Mn_2/3O₂ as a cathode material for Na-ion batteries

Wenjing Qin, Mei Li, Baozhen Sun, Musheng Wu, Sanqiu Liu, Bo Xu

J. Chem. Phys. 161, 014702 (2024)

https://doi.org/10.1063/5.0208027

Published: July 2024

View article titled, Deep insight on Li interlayer migration in O3-type NaLi1/3Mn2/3O2 as a cathode material for Na-ion batteries

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

Journal Articles

p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

Pengju Wang, Weizhi Xia, Nanshu Liu, Wei Pei, Si Zhou, Yusong Tu, Jijun Zhao

J. Chem. Phys. 160, 234705 (2024)

https://doi.org/10.1063/5.0211907

Published: June 2024

View article titled, p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

Journal Articles

On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity

Atsushi Togo, Atsuto Seko

J. Chem. Phys. 160, 211001 (2024)

https://doi.org/10.1063/5.0211296

Published: June 2024

View article titled, On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity

Journal Articles

The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study

Laura Galleni, Daniel Escudero, Geoffrey Pourtois, Michiel J. van Setten

J. Chem. Phys. 160, 214105 (2024)

https://doi.org/10.1063/5.0206503

Published: June 2024

View article titled, The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study

Journal Articles

Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view

José M. Martínez, Jorge Hernández-Cobos, Rafael R. Pappalardo, Enrique Sánchez Marcos

J. Chem. Phys. 160, 194102 (2024)

https://doi.org/10.1063/5.0199627

Published: May 2024

View article titled, Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view

Journal Articles

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Topics

First-principles study on pressure-induced superconductivity and structural design on transition metal diborides

Derivative learning of tensorial quantities—Predicting finite temperature infrared spectra from first principles

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

A nearly complete treatment of the effect of non-adiabaticity on rovibrational energies of H 3 + (Part III)

Chemiresistive effect of p-type delafossite CuScO₂ microsheets to gaseous alcohols

Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Theoretical study of electronic structures, magnetic properties, and ultrafast spin manipulation in transition metal adsorbed polycyclic-aromatic-hydrocarbon molecules

First-principles investigation of positively charged and neutral oxygen vacancies in amorphous silica

Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H₆ under high pressure: A first-principles study

The origins of dual-peak emission and anomalous exciton decay in 2D Sn-based perovskites

Deep insight on Li interlayer migration in O3-type NaLi_1/3Mn_2/3O₂ as a cathode material for Na-ion batteries

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

p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction

On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity

The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study

Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view

Ion solvation free energy calculations based on first-principles molecular dynamics thermodynamic integration