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

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect ◽

New Insights into the Jahn-Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water

ChemPhysChem ◽

10.1002/cphc.200300659 ◽

2003 ◽

Vol 4 (9) ◽

pp. 931-943 ◽

Cited By ~ 56

Author(s):

Christian F. Schwenk ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

The Jahn-Teller effect of the Ag2+ ion in aqueous solution: A hybrid ab initio quantum mechanical/molecular mechanical molecular dynamics simulation

Chemical Physics Letters ◽

10.1016/j.cplett.2008.02.103 ◽

2008 ◽

Vol 455 (4-6) ◽

pp. 207-212 ◽

Cited By ~ 3

Author(s):

Chinapong Kritayakornupong

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Teller Effect ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect

The Jahn-Teller effect of the Cr2+ ion in aqueous solution:Ab initio QM/MM molecular dynamics simulations

Journal of Computational Chemistry ◽

10.1002/jcc.20771 ◽

2007 ◽

Vol 29 (1) ◽

pp. 115-121 ◽

Cited By ~ 10

Author(s):

Chinapong Kritayakornupong

Keyword(s):

Molecular Dynamics ◽

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect ◽

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 ◽

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

Chemical Physics Letters ◽

10.1016/j.cplett.2007.05.022 ◽

2007 ◽

Vol 441 (4-6) ◽

pp. 226-231 ◽

Cited By ~ 4

Author(s):

Chinapong Kritayakornupong

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Jahn–Teller Effect of the Benzene Radical Cation: A Direct ab Initio Molecular Dynamics Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b00292 ◽

2018 ◽

Vol 122 (16) ◽

pp. 4121-4129 ◽

Cited By ~ 9

Author(s):

Hiroto Tachikawa

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Radical Cation ◽

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect

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 ◽

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 ◽