Ni partitioning between metal and silicate melts: An exploratory ab initio molecular dynamics simulation study

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

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Reactivity of molecular oxygen with aluminum clusters: Density functional and Ab Initio molecular dynamics simulation study

International Journal of Quantum Chemistry ◽

10.1002/qua.25080 ◽

2016 ◽

Vol 116 (7) ◽

pp. 547-554 ◽

Cited By ~ 4

Author(s):

Selvarengan Paranthaman ◽

Jiwon Moon ◽

Kiryong Hong ◽

Jeongho Kim ◽

Dong Eon Kim ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Molecular Oxygen ◽

Simulation Study ◽

Density Functional ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Aluminum Clusters

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Ab Initio Molecular Dynamics Simulation Study on the Carbothermal Reduction of Alumina under Vacuum

TMS2013 Supplemental Proceedings ◽

10.1002/9781118663547.ch43 ◽

2013 ◽

pp. 343-352

Author(s):

Xiu-Min Chen ◽

Bin Yang ◽

Heng Xiong ◽

Ping Long ◽

Baoqiang Xu ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Simulation Study ◽

Carbothermal Reduction ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Structure and dynamics of liquid and undercooled Cux-Zr1-x alloys: an ab initio molecular dynamics simulation study

10.1557/proc-1152-tt05-02 ◽

2008 ◽

Author(s):

Alain Pasturel ◽

Noel Jakse

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Simulation Study ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Structure And Dynamics

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Two-body fragmentation of OCS3+: an ab initio molecular dynamics simulation study

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/1361-6455/aaecfe ◽

2018 ◽

Vol 51 (24) ◽

pp. 245201

Author(s):

Hongjiang Yang ◽

Maomao Gong ◽

Wenxiu Dong ◽

Zhenjie Shen ◽

Enliang Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Simulation Study ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulation study of dissociative electron attachment to C 6 H 5 (CH 2 ) n Cl ( n = 0, 1, 2, 3, 4)

International Journal of Mass Spectrometry ◽

10.1016/j.ijms.2016.02.008 ◽

2016 ◽

Vol 399-400 ◽

pp. 40-43 ◽

Cited By ~ 1

Author(s):

Wen-Ling Feng ◽

Shan Xi Tian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Simulation Study ◽

Electron Attachment ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Dissociative Electron Attachment

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High capacity reversible hydrogen storage by metallo-carbohedrenes: An ab initio molecular dynamics simulation study

Applied Physics Letters ◽

10.1063/1.4792686 ◽

2013 ◽

Vol 102 (7) ◽

pp. 073901 ◽

Cited By ~ 3

Author(s):

S. Banerjee ◽

C. G. S. Pillai ◽

C. Majumder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Hydrogen Storage ◽

Ab Initio ◽

Simulation Study ◽

High Capacity ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

Physical Chemistry Chemical Physics ◽

10.1039/c7cp01847a ◽

2017 ◽

Vol 19 (21) ◽

pp. 13807-13818

Author(s):

Liang Gao ◽

Yuxiang Bu

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Aqueous Solutions ◽

Ab Initio ◽

Simulation Study ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Excess Electrons ◽

Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

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