Theoretical design and exploration of novel high energy density materials based on silicon by Xi, Hong-Wei, Goh, Ho Wee, Xu, Jason Zhichuan, Lee, Peter Peng Foo, Lim, Kok Hwa

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Prebiotic Soup Components Trapped in Montmorillonite Nanoclay Form New Molecules: Car-Parrinello Ab Initio Simulations by Juan Francisco Carrascoza Mayén, Jakub Rydzewski, Natalia Szostak, Jacek Blazewicz, Wieslaw Nowak

Subjects: “…ab initio molecular dynamics…”
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Car-Parrinello molecular dynamics simulations of Na⁺-Cl^- ion pair in liquid water by J.M.Khalack, A.P.Lyubartsev

Subjects: “…ab initio molecular dynamics…”
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Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study by Y R Guo, Chong Qiao, J J Wang, H Shen, S Y Wang, Y X Zheng, R J Zhang, L Y Chen, Wan-Sheng Su, C Z Wang, K M Ho

Subjects: “…ab initio molecular dynamics…”
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Hydrogen Adsorption on Solid and Liquid Surfaces of Ga–Sn and Ga–In by Charlie Ruffman, Samuel R. B. Case, Tom Grayson, Nicola Gaston

Subjects: “…ab initio molecular dynamics…”
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Ab initio molecular dynamic simulation of Zn-Al-Fe alloys by Zhang H., Zhao J., Pu Z., Li Y., Xu B.Q., Yang B.

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Combined ReaxFF and Ab Initio MD Simulations of Brown Coal Oxidation and Coal–Water Interactions by Shi Yu, Ruizhi Chu, Xiao Li, Guoguang Wu, Xianliang Meng

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Ab initio molecular dynamics calculation and vacuum distillation experimental study on the interaction mechanism of PbS–FeS by Huaxiao Xie, Pan Deng, Zhentao Zhou, Heng Xiong, Xiumin Chen, Bin Yang, Baoqiang Xu, Huan Yang, Chaosong Meng, Xiaohui Wei

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Effectiveness of ab initio molecular dynamics in simulating EXAFS spectra from layered systems by F. d'Acapito, M. A. Rehman

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Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions by Igor Gordiy, Lukas Steinbach, Irmgard Frank

Subjects: “…ab initio molecular dynamics…”
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Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides by D.G. Sangiovanni, F. Tasnádi, T. Harrington, M. Odén, K.S. Vecchio, I.A. Abrikosov

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Elinvar effect in β-Ti simulated by on-the-fly trained moment tensor potential by Alexander V Shapeev, Evgeny V Podryabinkin, Konstantin Gubaev, Ferenc Tasnádi, Igor A Abrikosov

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Repelling effects of Mg on diffusion of He atoms towards surface in SiC: Irradiation and annealing experiments combined with first-principles calculations by Min Liu, Qiqi Li, Jun Hui, Yongfeng Yan, Renduo Liu, Biao Wang

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The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond by Yufeng Luo, Shihao Han, Rui Hu, Hongmei Yuan, Wenyan Jiao, Huijun Liu

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On the Simulation of Photoreactions Using Restricted Open-Shell Kohn–Sham Theory by Ralf Büchel, Luis Álvarez, Jan Grage, Dominykas Maniscalco, Irmgard Frank

Subjects: “…ab initio molecular dynamics…”
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Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics by Lin Lin, Jianfeng Lu, Sihong Shao

Subjects: “…ab initio molecular dynamics…”
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Excited‐State Dynamics and Optical Properties of Silica Under Ultrafast Laser Irradiation by Arshak A. Tsaturyan, Elena Kachan, Razvan Stoian, Jean‐Philippe Colombier

Subjects: “…ab initio molecular dynamics…”
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Mechanistic and experimental study of VxCy nitridation in N2 atmosphere to prepare high-quality vanadium nitride by Li Liu, Bo Liu, Xiumin Chen, Wei Liu, Jie Zhou, Xiran Zhao, Lianfeng Yang, Zhuo Sheng, Bin Yang, Baoqiang Xu, Dachun Liu, Wenlong Jiang

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Variation of the Orientations of Organic Structure-Directing Agents inside the Channels of SCM-14 and SCM-15 Germanosilicates Obtained by Ab Initio Molecular Dynamic Simulations by Stoyan P. Gramatikov, Petko St. Petkov, Zhendong Wang, Weimin Yang, Georgi N. Vayssilov

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Ab Initio Molecular Dynamics Simulation of Tribochemical Reactions Involving Phosphorus Additives at Sliding Iron Interfaces by Sophie Loehlé, Maria Clelia Righi

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