Role of H Transfer in the Gas-Phase Sulfidation Process of MoO3: A Quantum Molecular Dynamics Study

2018 ◽  
Vol 9 (22) ◽  
pp. 6517-6523 ◽  
Author(s):  
Chunyang Sheng ◽  
Sungwook Hong ◽  
Aravind Krishnamoorthy ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Quantum Molecular Dynamics

scholarly journals Quantum molecular dynamics investigations of protactinium (V) fluoro and oxofluoro complexes in solution

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Bruno Siberchicot ◽  
Jean Aupiais ◽  
Claire Le Naour
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Software Package ◽  
Density Functional ◽  
Water Molecules ◽  
Quantum Molecular Dynamics ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Formation Enthalpies ◽  
Dynamics Simulations

Abstract Quantum Molecular Dynamics simulations of protactinium (V) fluoro and oxofluoro complexes in solution were undertaken using density functional theory with generalised gradient approximation (and the ABINIT software package). The complexes were studied in the gas phase (at 0 K) and in solution (at 298 K) with water molecules as the solvent. We characterised all of the systems, taking into account their structures, dissociation energies, bond lengths and formation enthalpies in solution, and explained their relative stabilities. At ambient temperature, the hydrated species PaF 5, P a F 4 + $Pa{F}_{4}^{+}$ , P a O F 5 2 − $PaO{F}_{5}^{2-}$ , P a O F 4 − $PaO{F}_{4}^{-}$ and PaOF 3 were found to be the most stable (and to exhibit similar stabilities). The calculated formation enthalpies of the complexes are in close agreement with measurements made elsewhere.

scholarly journals Role of wave packet width in quantum molecular dynamics in fusion reactions near barrier

2014 ◽  
Vol 515 ◽  
pp. 012023 ◽  
Author(s):  
X G Cao ◽  
Y G Ma ◽  
G Q Zhang ◽  
H W Wang ◽  
A Anastasi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Quantum Molecular Dynamics ◽  
Fusion Reactions

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

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