<i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) by B.E. Iyorzor, M.I. Babalola, E.E. Aigbekaen

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Doping effects on mechanical and thermodynamic properties of zirconium carbide systems: a first-principles study by Shimin Huang, Shuang Xu, Yurong Xu, Zixiang Zhou, Jun Li

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Thermodynamic properties of 2H-MoSe2 from first principles quasi-harmonic approximation by O. Vasiliev

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Pressure-Dependent Thermal and Mechanical Behaviour of a Molecular Crystal of Bromine by Madhavi H. Dalsaniya, Deepak Upadhyay, Paras Patel, Prafulla K. Jha, Krzysztof Jan Kurzydłowski, Dominik Kurzydłowski

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First-Principles Analysis of Vibrational Properties of Type II SiGe Alloy Clathrates by Dong Xue, Charles W. Myles

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First-principles investigation of effects of defects on the physical properties of 3C-SiC under high temperatures and pressures by Touwen Fan, Wei Liu, Zixiong Ruan, Yuxin Cao, Tuo Ye, Jinzhong Liu, Feng Zhong, Xiaochao Tan, Houjiang Liang, Dongchu Chen, Pingying Tang, Yuanzhi Wu

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Neutron total cross section calculation within the framework of quasi-harmonic approximation by Xiao-Xiao Cai, Esben Klinkby

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Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study by Damian Mroz, Ruimin Wang, Carsten Paulmann, Ulli Englert, Richard Dronskowski

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High Pressure Hydrocarbons Revisited: From van der Waals Compounds to Diamond by Lewis J. Conway, Andreas Hermann

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Rationalization of Lattice Thermal Expansion for Beta-Blocker Organic Crystals by Paola Paoli, Stella Milazzo, Patrizia Rossi, Andrea Ienco

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Free Energy of Metals from Quasi-Harmonic Models of Thermal Disorder by Pavel A. Korzhavyi, Jing Zhang

Subjects: “…quasi-harmonic approximation…”
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Diborides of Multielement Transition Metals: Methods for Calculating Physical and Mechanical Characteristics by Dora Zakarian, Aik Khachatrian, Sergey Firstov

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First-Principles Study of the Structural, Mechanical and Thermodynamic Properties of Al₁₁RE₃ in Aluminum Alloys by Touwen Fan, Lan Lin, Houjiang Liang, Yuhong Ma, Yuwei Tang, Te Hu, Zixiong Ruan, Dongchu Chen, Yuanzhi Wu

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First-principles study on the structure, fracture toughness, and thermodynamic properties of a new-designed Co30Ni30 Fe20Cr20 high-entropy alloy by Huiqi Xie, Xiaofeng Li, Xu Wang, Touwen Fan, Denghao Yi, Yuankui Cao, Xiaohui Yang, Bin Liu, Peikang Bai

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