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

L. Curtiss; J. W. Halley; X. R. Wang

doi:10.1103/physrevlett.69.2435

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 ◽

Jahn Teller Effect

Download Full-text

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

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

Download Full-text

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

Download Full-text

Temperature effects on the structure and dynamics of the Jahn–Teller distorted Cr2+ ion in aqueous solution: a hybrid QM/MM molecular dynamics simulation

Dalton Transactions ◽

10.1039/b918817g ◽

2010 ◽

Vol 39 (5) ◽

pp. 1176-1178 ◽

Cited By ~ 3

Author(s):

Chinapong Kritayakornupong ◽

Supot Hannongbua

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Temperature Effects ◽

Dynamics Simulation ◽

Structure And Dynamics ◽

Jahn Teller

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

Download Full-text

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 ◽

Molecular Dynamics Simulations ◽

Teller Effect ◽

Jahn Teller ◽

Jahn Teller Effect ◽

Dynamics Simulations

Download Full-text

Rotational dynamics and velocity segregation in plastic KCIO4: a molecular dynamics simulation

Molecular Physics ◽

10.1080/00268979809482256 ◽

1998 ◽

Vol 93 (5) ◽

pp. 703-711

Author(s):

F. AFFOUARD ◽

PH. DEPONDT

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Rotational Dynamics ◽

Dynamics Simulation

Download Full-text

Molecular dynamics simulation of the dynamics of supercooled silica

Philosophical Magazine B ◽

10.1080/014186398259374 ◽

1998 ◽

Vol 77 (2) ◽

pp. 297-303 ◽

Cited By ~ 24

Author(s):

J. Horbach, W. Kob, K. Binder

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation

Download Full-text