Uranyl–Glutardiamidoxime Binding from First-Principles Molecular Dynamics, Classical Molecular Dynamics, and Free-Energy Simulations

2017 ◽  
Vol 56 (16) ◽  
pp. 9497-9504 ◽  
Author(s):  
Chad Priest ◽  
Bo Li ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
First Principles ◽  
Classical Molecular Dynamics ◽  
Energy Simulations ◽  
First Principles Molecular Dynamics

Displacement of carbonates in Ca2UO2(CO3)3 by amidoxime-based ligands from free-energy simulations

2018 ◽  
Vol 47 (5) ◽  
pp. 1604-1613 ◽  
Author(s):  
Bo Li ◽  
Chad Priest ◽  
De-en Jiang
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Umbrella Sampling ◽  
Nacl Solution ◽  
Classical Molecular Dynamics ◽  
Energy Profiles ◽  
Energy Simulations ◽  
Dynamics Simulations ◽  
Free Energy Profiles

Classical molecular dynamics simulations coupled with umbrella sampling reveal the atomistic processes and free-energy profiles of the displacement of carbonate groups in the Ca2UO2(CO3)3 complex by amidoxime-based ligands in a 0.5 M NaCl solution.

Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11586-11591 ◽  
Author(s):  
Tsukuru Ohwaki ◽  
Taisuke Ozaki ◽  
Yukihiro Okuno ◽  
Tamio Ikeshoji ◽  
Hideto Imai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
First Principles ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Charge Transfer Process ◽  
Energy Profiles ◽  
Process Coupling ◽  
Free Energy Profiles ◽  
First Principles Molecular Dynamics

We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge transfer process coupling with lithium deposition and desolvation processes.

Energy versus free-energy conservation in first-principles molecular dynamics

1992 ◽  
Vol 45 (19) ◽  
pp. 11372-11374 ◽  
Author(s):  
Renata M. Wentzcovitch ◽  
José Luís Martins ◽  
Philip B. Allen
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Energy Conservation ◽  
First Principles ◽  
First Principles Molecular Dynamics

scholarly journals Unraveling the mechanism of biomimetic hydrogen fuel production – a first principles molecular dynamics study

2020 ◽  
Vol 22 (19) ◽  
pp. 10447-10454 ◽  
Author(s):  
Rakesh C. Puthenkalathil ◽  
Mihajlo Etinski ◽  
Bernd Ensing
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Energy Landscape ◽  
Free Energy Landscape ◽  
Hydrogen Fuel ◽  
Fuel Production ◽  
Hydrogenase Enzyme ◽  
First Principles Molecular Dynamics

The Fe2(bdt)(CO)6 [bdt = benzenedithiolato] complex, a synthetic mimic of the [FeFe] hydrogenase enzyme can electrochemically convert protons into molecular hydrogen. The free energy landscape reveals a different mechanism for the biomimetic cycle.

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