Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

Viwat Vchirawongkwin; Chinapong Kritayakornupong; Anan Tongraar; Bernd M. Rode

doi:10.1039/c2dt31117h

Characterization of structure and dynamics of an aqueous scandium(iii) ion by an extended ab initio QM/MM molecular dynamics simulation

Dalton Transactions ◽

10.1039/c2dt31117h ◽

2012 ◽

Vol 41 (38) ◽

pp. 11889 ◽

Cited By ~ 10

Author(s):

Viwat Vchirawongkwin ◽

Chinapong Kritayakornupong ◽

Anan Tongraar ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Structure And Dynamics

Download Full-text

Characterization of structure and dynamics of the solvated indium(III) ion by an extended QM/MM molecular dynamics simulation

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.10.016 ◽

2014 ◽

Vol 1050 ◽

pp. 74-82 ◽

Cited By ~ 2

Author(s):

Viwat Vchirawongkwin ◽

Anan Tongraar ◽

Chinapong Kritayakornupong

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Structure And Dynamics

Download Full-text

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

Download Full-text

Structure and Dynamics of Hydrated Ag (I): Ab Initio Quantum Mechanical-Molecular Mechanical Molecular Dynamics Simulation

The Journal of Physical Chemistry A ◽

10.1021/jp027769d ◽

2003 ◽

Vol 107 (17) ◽

pp. 3132-3138 ◽

Cited By ~ 32

Author(s):

Ria Armunanto ◽

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Structure And Dynamics

Download Full-text

Structure and dynamics of high-spin Ru2+ in aqueous solution: Ab initio QM/MM molecular dynamics simulation

Chemical Physics ◽

10.1016/j.chemphys.2006.11.035 ◽

2007 ◽

Vol 332 (1) ◽

pp. 95-101 ◽

Cited By ~ 4

Author(s):

Chinapong Kritayakornupong ◽

Supot Hannongbua

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

High Spin ◽

Dynamics Simulation ◽

Structure And Dynamics

Download Full-text

Interplay between the structure and dynamics in liquid and undercooled boron: An ab initio molecular dynamics simulation study

The Journal of Chemical Physics ◽

10.1063/1.4903452 ◽

2014 ◽

Vol 141 (23) ◽

pp. 234504 ◽

Cited By ~ 3

Author(s):

N. Jakse ◽

A. Pasturel

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Simulation Study ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Structure And Dynamics

Download Full-text

Characterization of the Al-Ga solid-liquid interface using classical and ab initio molecular dynamics simulation

Physical Review Materials ◽

10.1103/physrevmaterials.4.043604 ◽

2020 ◽

Vol 4 (4) ◽

Author(s):

Jesse L. Kern ◽

Peter R. Barry ◽

Brian B. Laird

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Liquid Interface ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Solid Liquid Interface ◽

Solid Liquid

Download Full-text

Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

Inorganic Chemistry ◽

10.1021/ic102240p ◽

2011 ◽

Vol 50 (8) ◽

pp. 3379-3386 ◽

Cited By ~ 13

Author(s):

Syed Tarique Moin ◽

Len Herald V. Lim ◽

Thomas S. Hofer ◽

Bernhard R. Randolf ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Sulfur Dioxide ◽

Ab Initio ◽

Water Structure ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Structure And Dynamics ◽

Charge Field ◽

Mechanical Charge

Download Full-text

Structure and dynamics of Co2+ in liquid ammonia: ab initio QM/MM molecular dynamics simulation

Chemical Physics ◽

10.1016/j.chemphys.2004.06.049 ◽

2004 ◽

Vol 305 (1-3) ◽

pp. 135-140 ◽

Cited By ~ 6

Author(s):

Ria Armunanto ◽

Christian F. Schwenk ◽

Bernhard R. Randolf ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Liquid Ammonia ◽

Dynamics Simulation ◽

Structure And Dynamics

Download Full-text

Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp068898n ◽

2007 ◽

Vol 111 (17) ◽

pp. 4477-4487 ◽

Cited By ~ 118

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Room Temperature ◽

Room Temperature Ionic Liquid ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Simulation Studies ◽

Structure And Dynamics

Download Full-text

Structure and Dynamics of the Cd2+ Ion in Aqueous Solution: Ab Initio QM/MM Molecular Dynamics Simulation.

ChemInform ◽

10.1002/chin.200405002 ◽

2004 ◽

Vol 35 (5) ◽

Author(s):

Chinapong Kritayakornupong ◽

Kristof Plankensteiner ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Structure And Dynamics

Download Full-text