Oxidation of Methanol by FeO2+in Water:  DFT Calculations in the Gas Phase and Ab Initio MD Simulations in Water Solution

2008 ◽  
Vol 112 (5) ◽  
pp. 1000-1012 ◽  
Author(s):  
Manuel J. Louwerse ◽  
Peter Vassilev ◽  
Evert Jan Baerends
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Water Solution ◽  
Md Simulations ◽  
Oxidation Of Methanol ◽  
Ab Initio Md

Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D03 Fe3Al

2012 ◽  
Vol 706-709 ◽  
pp. 1095-1099
Author(s):  
Sara Chentouf ◽  
Jean Marc Raulot ◽  
Hafid Aourag ◽  
Thierry Grosdidier
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Functional Theory ◽  
Ab Initio Md ◽  
Increasing Temperature ◽  
Formation Energies

The formation energies of the T.M impurities Ti and Zr were calculated using DFT calculations at absolute zero and ab initio MD simulations at 300 K. We found that, with increasing temperature, Zr impurities become more stable and prefer to segregate at the interface of ∑5 (310)[001] grain boundary. In the case of Ti, the results show that it remains a stable defect when temperature increases.

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations

2007 ◽  
Vol 692 (5) ◽  
pp. 1161-1167 ◽  
Author(s):  
Derek A. Wann ◽  
Sarah L. Hinchley ◽  
Heather E. Robertson ◽  
Matthew D. Francis ◽  
John F. Nixon ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Electron Diffraction ◽  
Ab Initio And Dft

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

GAS-PHASE REACTIONS OF V+ AND VO+ WITH METHANOL

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2693-2698 ◽  
Author(s):  
YALI CAO ◽  
XIANG ZHAO ◽  
ZICHAO TANG ◽  
BIN XIN ◽  
SHAOXIANG XIONG
Keyword(s):  
Reaction Time ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Ab Initio Calculation ◽  
Gas Phase Reactions ◽  
Geometrical Structures ◽  
Reaction Processes ◽  
Ft Icr

The reactions of V + and VO + with methanol have been investigated experimentally by FT-ICR mass spectrometer and theoretically by ab initio calculation. Both V + and VO + exhibit impressive reactivity with methanol. The products distribution of different reaction time indicate that in whole reaction processes methanol is adsorbed one by one, and no more than four methanol molecules can be solved in the first shell of central ion V +. The reaction mechanisms have been proposed, and the possible geometrical structures of products are also analyzed by DFT calculations.

Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution

2000 ◽  
Vol 104 (3-4) ◽  
pp. 226-234 ◽  
Author(s):  
Giuseppe Buemi ◽  
Felice Zuccarello ◽  
Ponnambalam Venuvanalingam ◽  
Marimuthu Ramalingam
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Gas Phase ◽  
Water Solution ◽  
Ab Initio Study

Interfacial fluorine migration-induced low leakage conduction in PVA based high-k composites with V2C MXene-SWCNT switchboard-like ceramic via ab initio MD simulations

2021 ◽  
Author(s):  
Qihuang Deng ◽  
Binghe Chen ◽  
Maolin Bo ◽  
Yefeng Feng ◽  
Yuehao Huang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
Hybrid Particles ◽  
Low Leakage ◽  
Migration Effect ◽  
High K ◽  
Ab Initio Md

Using V2C-CNT switchboard-like hybrid particles as filler for preparing promising composite dielectrics based on fluorine-migration effect.

How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

2017 ◽  
Vol 19 (22) ◽  
pp. 14845-14853 ◽  
Author(s):  
Sandra Hoppe ◽  
Yong Li ◽  
Lyudmila V. Moskaleva ◽  
Stefan Müller
Keyword(s):  
Ab Initio ◽  
Cluster Expansion ◽  
Md Simulations ◽  
Gold Oxide ◽  
One Dimensional ◽  
Bimetallic Surfaces ◽  
Ab Initio Md

Gold surprises us again by the unusual stability of one-dimensional gold oxide structures supported on bimetallic surfaces of gold and silver.

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