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Journal Articles

Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors

Badal Mondal, Julia Westermayr, Ralf Tonner-Zech

J. Chem. Phys. 159, 104702 (2023)

https://doi.org/10.1063/5.0159604

Published: September 2023

View article titled, Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors

Includes: Supplementary data

Journal Articles

Efficiency of charge transfer in changing the dissociation dynamics of OD⁺ transients formed after the photo-fragmentation of D₂O

W. Iskandar, T. N. Rescigno, A. E. Orel, T. Severt, K. A. Larsen, Z. L. Streeter, B. Jochim, B. Griffin, D. Call, V. Davis, C. W. McCurdy, R. R. Lucchese, J. B. Williams, I. Ben-Itzhak, D. S. Slaughter, Th. Weber

J. Chem. Phys. 159, 094301 (2023)

https://doi.org/10.1063/5.0159300

Published: September 2023

View article titled, Efficiency of charge transfer in changing the dissociation dynamics of OD+ transients formed after the photo-fragmentation of D2O

Journal Articles

First-principles study of controllable contact types in Janus MoSH/GaN van der Waals heterostructure

Yutao Liu, Tinghong Gao

J. Chem. Phys. 159, 091101 (2023)

https://doi.org/10.1063/5.0164208

Published: September 2023

View article titled, First-principles study of controllable contact types in Janus MoSH/GaN van der Waals heterostructure

Includes: Supplementary data

Journal Articles

MLIP-3: Active learning on atomic environments with moment tensor potentials

Evgeny Podryabinkin, Kamil Garifullin, Alexander Shapeev, Ivan Novikov

J. Chem. Phys. 159, 084112 (2023)

https://doi.org/10.1063/5.0155887

Published: August 2023

View article titled, MLIP-3: Active learning on atomic environments with moment tensor potentials

Includes: Supplementary data

Journal Articles

Superconductivity determined by the S–H framework in CH₄-inserted S–H framework hydrides under high pressures

Shunwei Yao, Wenjing Hu, Ben Wang, Lin Peng, Tingting Shi, Xiaolin Liu, Jing Chen, Jia Lin, Dao-Xin Yao, Xianfeng Chen

J. Chem. Phys. 159, 044714 (2023)

https://doi.org/10.1063/5.0158303

Published: July 2023

View article titled, Superconductivity determined by the S–H framework in CH4-inserted S–H framework hydrides under high pressures

Includes: Supplementary data

Journal Articles

Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains

Mie Andersen, Andreas Møller Slavensky

J. Chem. Phys. 159, 044711 (2023)

https://doi.org/10.1063/5.0156311

Published: July 2023

View article titled, Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains

Includes: Supplementary data

Journal Articles

The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations

Zeng-hui Yang (杨增辉), 杨增辉, Yang Liu (刘杨), 刘杨, Ning An (安宁), 安宁, Xingyu Chen (陈兴渝), 陈兴渝

J. Chem. Phys. 159, 034710 (2023)

https://doi.org/10.1063/5.0159746

Published: July 2023

View article titled, The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations

Includes: Supplementary data

Journal Articles

A step toward correct interpretation of XPS results in metal oxides: A case study aided by first-principles method in ZnO

Jin Li, Michael Nolan, Christophe Detavernier

J. Chem. Phys. 159, 034702 (2023)

https://doi.org/10.1063/5.0154926

Published: July 2023

View article titled, A step toward correct interpretation of XPS results in metal oxides: A case study aided by first-principles method in ZnO

Includes: Supplementary data

Journal Articles

On the bandgap underestimation of delafossite transparent conductive oxides CuMO₂ (M = Al, Ga and In): Role of pseudopotentials

Jiale Shen, Haitao Liu, Yuanchang Li

J. Chem. Phys. 159, 014706 (2023)

https://doi.org/10.1063/5.0152107

Published: July 2023

View article titled, On the bandgap underestimation of delafossite transparent conductive oxides CuMO2 (M = Al, Ga and In): Role of pseudopotentials

Journal Articles

Ultralow lattice thermal conductivities and excellent thermoelectric properties of hypervalent triiodides XI₃ (X = Rb, Cs) discovered by machine learning method

Shuming Zeng, Lei Fang, Zonglin Gu, Xinming Wang, Yinchang Zhao, Geng Li, Yusong Tu, Jun Ni

J. Chem. Phys. 159, 014703 (2023)

https://doi.org/10.1063/5.0148968

Published: July 2023

View article titled, Ultralow lattice thermal conductivities and excellent thermoelectric properties of hypervalent triiodides XI3 (X = Rb, Cs) discovered by machine learning method

Includes: Supplementary data

Journal Articles

Dynamical approach to the atomic and electronic structures of the ductile semiconductor Ag₂S

Hexige Wuliji, Yupeng Ma, Heyang Chen, Tian-Ran Wei, Kunpeng Zhao, Yi-Yang Sun, Xun Shi

J. Chem. Phys. 158, 244109 (2023)

https://doi.org/10.1063/5.0154820

Published: June 2023

View article titled, Dynamical approach to the atomic and electronic structures of the ductile semiconductor Ag2S

Includes: Supplementary data

Journal Articles

All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package

Long Zhang, Anton Kozhevnikov, Thomas Schulthess, S. B. Trickey, Hai-Ping Cheng

J. Chem. Phys. 158, 234801 (2023)

https://doi.org/10.1063/5.0139497

Published: June 2023

View article titled, All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package

Journal Articles

Ca²⁺ enhanced far-red emission performance and efficiency of SrGd₂Al₂O₇:Mn⁴⁺ phosphor for the potential application in plant growth lighting

Yi Yu, Kai Shao, Chonghui Niu, Mingjie Dan, Zhibin Wang, Yingying Wang, Jie Chen, Jiani Luo, Shiying Liu, Zhi Xie

J. Chem. Phys. 158, 234703 (2023)

https://doi.org/10.1063/5.0149120

Published: June 2023

View article titled, Ca2+ enhanced far-red emission performance and efficiency of SrGd2Al2O7:Mn4+ phosphor for the potential application in plant growth lighting

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Topics

Machine learning for accelerated bandgap prediction in strain-engineered quaternary III–V semiconductors

Efficiency of charge transfer in changing the dissociation dynamics of OD⁺ transients formed after the photo-fragmentation of D₂O

First-principles study of controllable contact types in Janus MoSH/GaN van der Waals heterostructure

MLIP-3: Active learning on atomic environments with moment tensor potentials

Superconductivity determined by the S–H framework in CH₄-inserted S–H framework hydrides under high pressures

Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains

The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations

A step toward correct interpretation of XPS results in metal oxides: A case study aided by first-principles method in ZnO

On the bandgap underestimation of delafossite transparent conductive oxides CuMO₂ (M = Al, Ga and In): Role of pseudopotentials

Ultralow lattice thermal conductivities and excellent thermoelectric properties of hypervalent triiodides XI₃ (X = Rb, Cs) discovered by machine learning method

Dynamical approach to the atomic and electronic structures of the ductile semiconductor Ag₂S

All-electron APW+lo calculation of magnetic molecules with the SIRIUS domain-specific package

Ca²⁺ enhanced far-red emission performance and efficiency of SrGd₂Al₂O₇:Mn⁴⁺ phosphor for the potential application in plant growth lighting