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

2010 ◽  
pp. 213-246 ◽  
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 ◽  
Mechanical Charge

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

2009 ◽  
Vol 113 (13) ◽  
pp. 4372-4378 ◽  
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 ◽  
Mechanical Charge

Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study

2017 ◽  
Vol 19 (45) ◽  
pp. 30822-30833 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Simulation Approach ◽  
Iron Porphyrins ◽  
Charge Field ◽  
Mechanical Charge

The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe2+–P and Fe3+–P in water to evaluate their structural, dynamical and energetic properties.

Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study

2008 ◽  
Vol 112 (37) ◽  
pp. 11726-11733 ◽  
Author(s):  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Mechanical Charge

scholarly journals The Jahn-Teller effect in mixed aqueous solution: the solvation of Cu2+ in 18.6% aqueous ammonia obtained from ab initio quantum mechanical charge field molecular dynamics

2019 ◽  
Vol 91 (10) ◽  
pp. 1553-1565 ◽  
Author(s):  
Wahyu Dita Saputri ◽  
Karna Wijaya ◽  
Harno Dwi Pranowo ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Aqueous Ammonia ◽  
Experimental Studies ◽  
Solvation Shell ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Jahn Teller ◽  
Charge Field ◽  
Mechanical Charge

Abstract The solvation structure and dynamics of Cu2+ in 18.6 % aqueous ammonia have been investigated using an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach at the Hartree–Fock (HF) level of theory applying the LANL2DZ ECP and Dunning DZP basis sets for Cu2+, ammonia and water, respectively. During a simulation time of 20 ps, only NH3 molecules are observed within the first solvation shell of Cu2+, resulting in the formation of an octahedral [Cu(NH3)6]2+ complex. While no exchange of these ligands with the second solvation shell are observed along the simulation, the monitoring of the associated N-Ntrans distances highlight the dynamics of the associated Jahn-Teller distortions, showing on average 2 elongated axial (2.19 Å) and 4 equatorial Cu–N bonds (2.39 Å). The observed structural properties are found in excellent agreement with experimental studies. In addition, an NBO analysis was carried out, confirming the strong electrostatic character of the Cu2+–NH3 interaction.

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