The Jahn-Teller effect of the Cr2+ ion in aqueous solution: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 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 ◽

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 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 ◽

Ab Initio Molecular Dynamics ◽

Jahn Teller ◽

Jahn-Teller effect in liquids: General principles and a molecular-dynamics simulation of the cupric ion in water

Physical Review Letters ◽

10.1103/physrevlett.69.2435 ◽

1992 ◽

Vol 69 (16) ◽

pp. 2435-2438 ◽

Cited By ~ 17

Author(s):

L. Curtiss ◽

J. W. Halley ◽

X. R. Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Teller Effect ◽

Dynamics Simulation ◽

Cupric Ion ◽

Jahn Teller ◽

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 ◽

Ab Initio Molecular Dynamics ◽

Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

Nonequilibrium Molecular Dynamics Simulations of 3-Methylhexane: The Effect of Inter- and Intramolecular Potential Models on Simulated Viscosity

The Journal of Physical Chemistry A ◽

10.1021/jp971476g ◽

1997 ◽

Vol 101 (27) ◽

pp. 5026-5026

Author(s):

Maija Lahtela ◽

Tapani A. Pakkanen ◽

Richard L. Rowley

Keyword(s):

Molecular Dynamics ◽

Nonequilibrium Molecular Dynamics ◽

Potential Models ◽

Jahn-Teller effect

AccessScience ◽

10.1036/1097-8542.358200 ◽

2015 ◽

Keyword(s):

Teller Effect ◽

Jahn Teller ◽