Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

The Journal of Physical Chemistry A ◽

10.1021/jp0512816 ◽

2005 ◽

Vol 109 (42) ◽

pp. 9419-9423 ◽

Author(s):

M. Kołaski ◽

Han Myoung Lee ◽

Chaeho Pak ◽

M. Dupuis ◽

Kwang S. Kim

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Charge-Transfer-to-Solvent-Driven Dissolution Dynamics of I-(H2O)2-5upon Excitation: Excited-State ab Initio Molecular Dynamics Simulations

Journal of the American Chemical Society ◽

10.1021/ja072427c ◽

2008 ◽

Vol 130 (1) ◽

pp. 103-112 ◽

Author(s):

Maciej Kołaski ◽

Han Myoung Lee ◽

Chaeho Pak ◽

Kwang S. Kim

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Charge Transfer ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Thermodynamic stability of magnetic states of monovacancy in graphene revealed by ab initio molecular dynamics simulations

Scientific Reports ◽

10.1038/s41598-018-37333-9 ◽

2019 ◽

Vol 9 (1) ◽

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Thermodynamic Stability ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations ◽

Magnetic States

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The Nature of [PdCl2(C2H4)(H2O)] as an Active Species in the Wacker Process: New Insights from Ab Initio Molecular Dynamics Simulations

Chemistry - A European Journal ◽

10.1002/chem.201102138 ◽

2012 ◽

Vol 18 (18) ◽

pp. 5612-5619 ◽

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Active Species ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Ab-Initio Molecular Dynamics Simulations of Molten Ni-Based Superalloys

2006 HPCMP Users Group Conference (HPCMP-UGC'06) ◽

10.1109/hpcmp-ugc.2006.1 ◽

2006 ◽

Author(s):

Mark Asta ◽

Dallas Trinkle ◽

Christopher Woodward

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Time-temperature-transformation and continuous-heating-transformation diagrams of GeSb2Te4 from nanosecond-long ab initio molecular dynamics simulations

Acta Materialia ◽

10.1016/j.actamat.2016.09.011 ◽

2016 ◽

Vol 121 ◽

pp. 257-265 ◽

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

Dynamics Simulations

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Composition dependence of the structure and the electronic states of liquid K-Pb alloys: ab initio molecular-dynamics simulations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/11/28/301 ◽

1999 ◽

Vol 11 (28) ◽

pp. 5387-5398 ◽

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Composition Dependence ◽

Electronic States ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Structural evolution and atomic diffusion behavior in the Ce70Al10Cu20 melt under compression: A theoretical study using ab-initio molecular dynamics simulations

Journal of Applied Physics ◽

10.1063/1.4993647 ◽

2017 ◽

Vol 122 (13) ◽

pp. 135106 ◽

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Theoretical Study ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

Dynamics Simulations

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Ab Initio Molecular Dynamics Simulations of Ionic Liquids

Annual Reports in Computational Chemistry ◽

10.1016/bs.arcc.2018.08.001 ◽

2018 ◽

pp. 95-122

Author(s):

Jindal K. Shah

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Copper complexation and solubility in high-temperature hydrothermal fluids: A combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2018.07.018 ◽

2018 ◽

Vol 494 ◽

pp. 69-79 ◽

Author(s):

Christian Schmidt ◽

Anke Watenphul ◽

Sandro Jahn ◽

Ilona Schäpan ◽

Lea Scholten ◽

...

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Copper Complexation ◽

Dynamics Simulations ◽

X Ray Absorption

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