Computation & theory
ISSN:
0022-2461 (Print)
1573-4803 (Online)
In this topical collection (266 articles)
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Computation & theory
Evaluating shock sensitivity and decomposition of energetic materials by ReaxFF molecular dynamics
Jun Jiang, Qi-Ying Xia, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju Pages 114-129 -
Computation & theory
Quantitative calculation of bubble pinning to grain boundary: a phase-field study
Yongxiao La, Yanbo Jiang, Xuxi Liu, Wenbo Liu Pages 130-141 -
Computation & theory
Lead-free cesium antimony halide perovskites: halide alloying, surfaces, interfaces, and clusters
Rogério Almeida Gouvêa, Mário Lúcio Moreira… Pages 142-160 -
Computation & theory
A ferromagnetic hybrid Weyl semimetal in two dimensions: the monolayer AgCrS2
Minghang Li, Ying Liu, Xuefang Dai, Guodong Liu… Pages 281-290 -
Computation & theory
Spatial pore distribution: an approach to uncouple the strength–porosity trade-offs
Prosenjit Biswas, Ji Ma Pages 411-421 -
Computation & theory
Ab initio aided design of novel quaternary, quinary and senary high-entropy borocarbides
Daniel Hedman, Ana C. Feltrin, Yoshiyuki Miyamoto… Pages 422-443 -
Computation & theory
A theoretical study of gas adsorption on tin arsenic and its application as a highly sensitive NO2 sensor
Yi Huang, Lixiang Wang, Qi Wang, Wensheng Yan… Pages 444-452 -
Computation & theory
Dislocation slip induced lattice rotation in quasi-3D Ni samples during uniaxial tension based on molecular dynamics simulations
Xiang Zhang, Yaping Liu, Fan Yang Pages 535-547 -
Computation & theory
Process design of variable fiber content in layers of needle-punched preforms
Yunchao Qi, Guodong Fang, Zhengong Zhou, Songhe Meng… Pages 818-830 -
Computation & theory
Data-driven search for promising intercalating ions and layered materials for metal-ion batteries
S. Parida, A. Mishra, Q. Yang, A. Dobley, C. Barry Carter… Pages 932-949 -
Computation & theory
Structural, mechanical and electronic properties of hafnium borides: a first principle study
Hai-Sheng Lin, Cheng-Yong Wang, Mohamed-Abdou Djouadi… Pages 1139-1157
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