Neutral Hydrolysis of Methyl Formate from Ab initio Potentials and Molecular Dynamics Simulation

Advances in the Theory of Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-94-007-2076-3_23 ◽

2011 ◽

pp. 395-403 ◽

Author(s):

S. Tolosa Arroyo ◽

A. Hidalgo Garcia ◽

J. A. Sansón Martín

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Methyl Formate ◽

Dynamics Simulation ◽

Ab Initio Potentials ◽

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Theoretical study of the neutral hydrolysis of methyl formate via a concerted and stepwise water-assisted mechanism using free-energy curves and molecular dynamics simulation

Structural Chemistry ◽

10.1007/s11224-011-9777-0 ◽

2011 ◽

Vol 22 (4) ◽

pp. 909-915 ◽

Author(s):

S. Tolosa Arroyo ◽

A. Hidalgo García ◽

M. Moreno Alvero ◽

J. A. Sansón Martín

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Methyl Formate ◽

Theoretical Study ◽

Dynamics Simulation ◽

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Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

Chemical Physics ◽

10.1016/j.chemphys.2008.07.023 ◽

2008 ◽

Vol 353 (1-3) ◽

pp. 73-78 ◽

Author(s):

S. Tolosa Arroyo ◽

A. Hidalgo Garcia ◽

J.A. Sansón Martín

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Free Energy ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Potentials ◽

Hydrolysis Reactions

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Ab Initio Molecular Dynamics Simulation of the Amorphous Structure of Ca-Mg-Cu and Ca-Mg-Zn Alloys (Preprint)

10.21236/ada566094 ◽

2012 ◽

Author(s):

O. N. Senkov ◽

Y. Q. Cheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Amorphous Structure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

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Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

Chemical Physics Letters ◽

10.1016/j.cplett.2005.05.035 ◽

2005 ◽

Vol 410 (1-3) ◽

pp. 54-58 ◽

Author(s):

Aiko Hayashi ◽

Motoyuki Shiga ◽

Masanori Tachikawa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Path Integral ◽

Simulation Study ◽

Dynamics Simulation ◽

Dihydrogen Bond

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Metastable phase formation in an immiscible Cu-Ta system studied by ion-beam mixing, ab initio calculation, and molecular dynamics simulation

Acta Materialia ◽

10.1016/s1359-6454(03)00213-1 ◽

2003 ◽

Vol 51 (13) ◽

pp. 3885-3893 ◽

Author(s):

H.R. Gong ◽

L.T. Kong ◽

W.S. Lai ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Phase Formation ◽

Ab Initio Calculation ◽

Metastable Phase ◽

Ion Beam ◽

Dynamics Simulation ◽

Ion Beam Mixing ◽

Metastable Phase Formation

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Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

Chemical Geology ◽

10.1016/j.chemgeo.2019.119460 ◽

2020 ◽

Vol 534 ◽

pp. 119460

Author(s):

Sebastien N. Kerisit ◽

Micah P. Prange

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

The Journal of Physical Chemistry B ◽

10.1021/jp801323g ◽

2008 ◽

Vol 112 (25) ◽

pp. 7566-7573 ◽

Author(s):

B. L. Bhargava ◽

S. Balasubramanian

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab-initio molecular dynamics simulation on nano-system under external pressure

Science in China Series A Mathematics ◽

10.1360/04za0008 ◽

2004 ◽

Vol 47 (7) ◽

pp. 92 ◽

Author(s):

Min JI

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

External Pressure ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics

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Ab initio molecular dynamics simulation on interfacial reaction behavior of Fe-Cr-Ni stainless steel in high temperature water

Computational Materials Science ◽

10.1016/j.commatsci.2018.03.025 ◽

2018 ◽

Vol 149 ◽

pp. 143-152

Author(s):

Haitao Wang ◽

En-Hou Han

Keyword(s):

Molecular Dynamics ◽

Stainless Steel ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Reaction Behavior ◽

High Temperature Water ◽

Temperature Water

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H/D Isotope Effect on The Lithium Bonded Cluster by ab initio Path Integral Molecular Dynamics Simulation

Recent Progress in Computational Sciences and Engineering (2 vols) ◽

10.1201/b12066-81 ◽

2006 ◽

pp. 1098-1101

Author(s):

A Hayashi ◽

M Shiga ◽

M Tachikawaa

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Isotope Effect ◽

Path Integral ◽

Dynamics Simulation

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