Direct ab initio molecular dynamics study of C++H2O: angular distribution of products and distribution of product kinetic energies (original) (raw)
Direct ab initio molecular dynamics study of C ++H 2O
Yasuyuki Ishikawa
Chem Phys Lett, 2001
View PDFchevron_right
The mechanism of energy transfer in H2O–H2O collisions – a molecular dynamics simulation
Harald Svedung
Chemical Physics, 1998
View PDFchevron_right
A molecular dynamics study of the reaction H2+OH→H2O+H
ola rashed
The Journal of Chemical Physics, 1985
View PDFchevron_right
Direct Chemical Dynamics Simulations of H3+ + CO Bimolecular Reaction
Gull Naz
The Journal of Physical Chemistry A, 2018
View PDFchevron_right
A Theoretical Study on the Dynamics of the Reaction of CH Radicals with Water Molecules
elham mazarei
The Journal of Physical Chemistry A, 2017
View PDFchevron_right
Equilibrium properties of the reaction H2 ⇌ 2H by classical molecular dynamics simulations
Jean-marc Simon, Signe Kjelstrup, D. Bedeaux
Physical Chemistry Chemical Physics, 2014
View PDFchevron_right
Ab initio molecular dynamics simulation on reaction
Jun-ichi Yamamoto
Journal of Molecular Structure: THEOCHEM, 2010
View PDFchevron_right
Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO 2 Interacting with Water Molecules
Wanda Andreoni
Journal of Chemical Theory and Computation, 2012
View PDFchevron_right
Dynamics of the Cl+ H2/D2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations
Nadia Balucani
Physical Chemistry Chemical Physics, 2000
View PDFchevron_right
Classical and QM/MM molecular dynamics simulations of Co2+ in water
Ria Armunanto
Chemical Physics, 2003
View PDFchevron_right
Molecular Reaction Dynamics in Gases, Liquids and Interfaces: General Discussion
Stefano Falcinelli
Faraday Discussions
View PDFchevron_right
Ab initio potential energy surface of CH+ 2 and reaction dynamics of H+ CH+
Ralf Schneider
Phys. Chem. Chem. Phys., 2011
View PDFchevron_right
Quasi-ab initio dynamics: a test trajectory study of the H+H2 reaction using energies and gradients based on scaling of the external correlation
Paulo Abreu
Chemical Physics Letters, 1998
View PDFchevron_right
A quasi-classical trajectory study of the product energy partition and rovibrational distribution for the H+CD4 reaction
Miguel González
Chemical Physics Letters, 2006
View PDFchevron_right
Ab initio potential energy surface of CH and reaction dynamics of H + CH+
Ralf Schneider
Physical chemistry chemical physics : PCCP, 2011
View PDFchevron_right
Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C[sub 2]H[sub 6] reaction
Donald Truhlar
The Journal of Chemical Physics, 2006
View PDFchevron_right
A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction
Yury Suleimanov
Physical Chemistry Chemical Physics, 2013
View PDFchevron_right
Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A1) → OH(X 2Π) + CH3(X 2A2″)
Pedro A Enriquez
Physical Chemistry Chemical Physics, 2002
View PDFchevron_right
Dynamics of the reaction CH2OH+. fwdarw. CHO++ H2. Translational energy release from ab initio trajectory calculations
Trygve Helgaker
1992
View PDFchevron_right
The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics
Jose Carlos Corchado
The Journal of Chemical Physics, 2009
View PDFchevron_right
Theoretical Study of the C 2 ( 1 Σ g + , 3 Π u ) + H 2 O Reaction Mechanism
Vernon Morris
The Journal of Physical Chemistry A, 2003
View PDFchevron_right
A theoretical approach to the O(1D)+H2O(X 1A1) reaction: Ab initio potential energy surface and quasiclassical trajectory dynamics study
Ramón Sayós
The Journal of Chemical Physics, 2000
View PDFchevron_right
The Dynamics of the O(1D) + HCl --> OH + Cl Reaction at a 0.26 eV Collision Energy: A Comparison between Theory and Experiment
Pedro Bargueño
Journal of Physical Chemistry A, 2009
View PDFchevron_right
Time dependent quantum dynamics study of the O++H2(v=0,j=0)-->OH++H ion-molecule reaction and isotopic variants (D2,HD)
Stephen Gray
Chemical Physics, 2006
View PDFchevron_right
Unraveling the Dynamics of the C( 3 P, 1 D) + C 2 H 2 Reactions by the Crossed Molecular Beam Scattering Technique †
Piergiorgio Casavecchia
The Journal of Physical Chemistry A, 2008
View PDFchevron_right
Collision energy dependence of the O(1D) + HCl --> OH + Cl(2P) reaction studied by crossed beam scattering and quasiclassical trajectory calculations on ab initio potential energy surfaces
Shinkoh Nanbu
The Journal of Physical Chemistry a, 2008
View PDFchevron_right
Ab initiomolecular dynamics study of the potential energy surface for the CH 3Cl+ F− reaction
Vincenzo schettino, Gianni Cardini
View PDFchevron_right