Can’t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia

Electron Correlation ◽

Liquid Ammonia ◽

Quantum Mechanical ◽

Pure Liquid ◽

Charge Field ◽

Dynamics Simulations ◽

Cu 2+ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

Journal of Computational Chemistry ◽

10.1002/jcc.26379 ◽

2020 ◽

Vol 41 (25) ◽

pp. 2168-2176 ◽

Cited By ~ 1

Author(s):

Wahyu Dita Saputri ◽

Harno Dwi Pranowo ◽

Manuel J. Schuler ◽

Thomas S. Hofer

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Electron Correlation ◽

Liquid Ammonia ◽

Quantum Mechanical ◽

Charge Field ◽

The Impact ◽

Hydration of porphyrin and Mg–porphyrin: ab initio quantum mechanical charge field molecular dynamics simulations

Molecular BioSystems ◽

10.1039/c3mb70300b ◽

2014 ◽

Vol 10 (1) ◽

pp. 117-127 ◽

Cited By ~ 11

Author(s):

Syed Tarique Moin ◽

Thomas S. Hofer

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Quantum Mechanical ◽

Charge Field ◽

Dynamics Simulations ◽

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.112205 ◽

2020 ◽

Vol 306 ◽

pp. 112205

Author(s):

Wahyu Dita Saputri ◽

Salsabila Syani Sulaiman ◽

Fauzi Ristika Sari ◽

Sri Sudiono ◽

Harno Dwi Pranowo ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Liquid Ammonia ◽

Quantum Mechanical ◽

Pure Liquid ◽

Structure And Dynamics ◽

Charge Field ◽

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 ◽

Dynamics Simulations

Advances in Quantum Chemistry - Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods ◽

Ab Initio Quantum Mechanical Charge Field Molecular Dynamics—A Nonparametrized First-Principle Approach to Liquids and Solutions

10.1016/s0065-3276(10)59007-5 ◽

2010 ◽

pp. 213-246 ◽

Cited By ~ 63

Author(s):

Thomas S. Hofer ◽

Andreas B. Pribil ◽

Bernhard R. Randolf ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Quantum Mechanical ◽

First Principle ◽

Charge Field ◽

ACS Symposium Series - Combined Quantum Mechanical and Molecular Mechanical Methods ◽

A Combined Car-Parrinello Quantum Mechanical-Molecular Mechanical Implementation for Ab Initio Molecular Dynamics Simulations of Extended Systems

10.1021/bk-1998-0712.ch008 ◽

1998 ◽

pp. 128-147 ◽

Cited By ~ 8

Author(s):

Tom K. Woo ◽

Peter M. Margl ◽

Liqun Deng ◽

Tom Ziegler

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Quantum Mechanical ◽

Extended Systems ◽

Dynamics Simulations

The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study

The Journal of Physical Chemistry B ◽

10.1021/jp809937h ◽

2009 ◽

Vol 113 (13) ◽

pp. 4372-4378 ◽

Cited By ~ 15

Author(s):

Len Herald V. Lim ◽

Thomas S. Hofer ◽

Andreas B. Pribil ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Quantum Mechanical ◽

Hydration Structure ◽

Charge Field ◽

Structural and Dynamical Properties of Hydrogen Fluoride in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp805321c ◽

2008 ◽

Vol 112 (38) ◽

pp. 12032-12037 ◽

Cited By ~ 6

Author(s):

Chinapong Kritayakornupong ◽

Viwat Vchirawongkwin ◽

Thomas S. Hofer ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Charge Field ◽

Dynamical Properties ◽

Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/b107786d ◽

2002 ◽

Vol 4 (4) ◽

pp. 628-634 ◽

Cited By ~ 20

Author(s):

Anan Tongraar ◽

Kritsana Sagarik ◽

Bernd Michael Rode

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Aqueous Ammonia ◽

Preferential Solvation ◽

Ammonia Solution ◽

Quantum Mechanical ◽

Aqueous Ammonia Solution ◽

Dynamics Simulations

Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.09.002 ◽

2016 ◽

Vol 661 ◽

pp. 274-278 ◽

Cited By ~ 4

Author(s):

Muhammad Saleh ◽

Thomas S. Hofer

Keyword(s):

Molecular Dynamics ◽

Liquid Ammonia ◽

Quantum Mechanical ◽

Structure And Dynamics ◽

Charge Field ◽