Ab initio QM/MM molecular dynamics simulations of Ru3+ in aqueous solution

Derivation and Assessment of a New Set of Ab Initio Potentials and Its Application to Molecular Dynamics Simulations of Biological Molecules in Vacuo, in Crystal and in Aqueous Solution

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812812148_0005 ◽

1997 ◽

pp. 217-250

Author(s):

MISAKO AIDA

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Biological Molecules ◽

Ab Initio Potentials ◽

Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution

Computer Aided Innovation of New Materials II ◽

10.1016/b978-0-444-89778-7.50070-0 ◽

1993 ◽

pp. 1181-1184

Author(s):

M. Aida ◽

G. Corongiu ◽

E. Clementi

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Nucleic Acids ◽

Force Field ◽

Ab Initio ◽

Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/ct800010q ◽

2008 ◽

Vol 4 (12) ◽

pp. 2108-2121 ◽

Cited By ~ 46

Author(s):

Elizabeth C. Beret ◽

José M. Martínez ◽

Rafael R. Pappalardo ◽

Enrique Sánchez Marcos ◽

Nikos L. Doltsinis ◽

...

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b04618 ◽

2019 ◽

Vol 123 (31) ◽

pp. 6823-6829 ◽

Cited By ~ 3

Author(s):

Christopher D. Daub ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Formic Acid ◽

Ab Initio ◽

Lithium Bromide ◽

The Jahn-Teller Effect of the TiIII Ion in Aqueous Solution: Extended Ab Initio QM/MM Molecular Dynamics Simulations

ChemPhysChem ◽

10.1002/cphc.200400019 ◽

2004 ◽

Vol 5 (10) ◽

pp. 1499-1506 ◽

Cited By ~ 26

Author(s):

Chinapong Kritayakornupong ◽

Kristof Plankensteiner ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations

The Journal of Chemical Physics ◽

10.1063/1.4977093 ◽

2017 ◽

Vol 146 (9) ◽

pp. 094303 ◽

Cited By ~ 3

Author(s):

Yoshiyuki Kubota ◽

Toshiharu Ohnuma ◽

Tomáš Bučko

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Carbon Dioxide Capture ◽

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Prime Archives in Chemistry ◽

10.37247/pac.1.2020.24 ◽

2020 ◽

Author(s):

S Tolosa ◽

A Hidalgo ◽

JA Sansón

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Thermodynamic Study ◽

Dynamics Simulations ◽

Hydrolysis Reactions

Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide on the Structure of the Aqueous Solution–Air Interface

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b10552 ◽

2019 ◽

Vol 123 (3) ◽

pp. 729-737 ◽

Cited By ~ 2

Author(s):

Christopher D. Daub ◽

Vesa Hänninen ◽

Lauri Halonen

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Lithium Bromide ◽

Air Interface ◽

Ab initio molecular dynamics simulations of β-d-glucose and β-d-xylose degradation mechanisms in acidic aqueous solution

Carbohydrate Research ◽

10.1016/j.carres.2005.07.021 ◽

2005 ◽

Vol 340 (14) ◽

pp. 2319-2327 ◽

Cited By ~ 107

Author(s):

Xianghong Qian ◽

Mark R. Nimlos ◽

Mark Davis ◽

David K. Johnson ◽

Michael E. Himmel

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Degradation Mechanisms ◽

Acidic Aqueous Solution ◽

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 ◽