Born-Oppenheimer molecular dynamics simulations on structures of high-density and low-density water: A comparison of the SCAN meta-GGA and PBE GGA functionals

High Density ◽

Low Density ◽

Using Born-Oppenheimer ab initio molecular dynamics (BOAIMD) simulations, the high-density water (HDW) and low-density water (LDW) structures based on SCAN meta-GGA are compared with those based on PBE GGA. Compared...

Ab initio molecular dynamics simulations of structural change in liquid Se30Te70 from low- to high-density phases

Physica B Condensed Matter ◽

10.1016/j.physb.2010.05.002 ◽

2010 ◽

Vol 405 (16) ◽

pp. 3342-3349 ◽

Cited By ~ 3

Author(s):

Gang Zhao ◽

Yue Zhao ◽

Yubing Wang ◽

Haifeng Mu

Keyword(s):

Molecular Dynamics ◽

Structural Change ◽

Ab Initio ◽

High Density ◽

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 ◽

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) ◽

Cited By ~ 3

Author(s):

Fei Gao ◽

Shiwu Gao

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Thermodynamic Stability ◽

Dynamics Simulations ◽

Magnetic States

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 ◽

Cited By ~ 25

Author(s):

Gábor Kovács ◽

András Stirling ◽

Agustí Lledós ◽

Gregori Ujaque

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Active Species ◽

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 ◽

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 ◽

Cited By ~ 11

Author(s):

Kewu Bai ◽

Teck L. Tan ◽

Paulo S. Branicio ◽

Michael B. Sullivan

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Continuous Heating ◽

Temperature Transformation ◽

Transformation Diagrams ◽

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 ◽

Cited By ~ 10

Author(s):

Y Senda ◽

F Shimojo ◽

K Hoshino

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Composition Dependence ◽

Electronic States ◽

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 ◽

Cited By ~ 1

Author(s):

Dongdong Li ◽

Heng Chen ◽

Xiaorui Sun ◽

Bingyan Qu ◽

Rulong Zhou ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Theoretical Study ◽

Structural Evolution ◽

Atomic Diffusion ◽

Diffusion Behavior ◽

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 ◽

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 ◽

Cited By ~ 24

Author(s):

M. Kołaski ◽

Han Myoung Lee ◽

Chaeho Pak ◽

M. Dupuis ◽

Kwang S. Kim

Keyword(s):

Molecular Dynamics ◽

Excited State ◽

Ab Initio ◽