A theoretical ab initio and Monte Carlo simulation study of the pyridine+CCl2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory

Josefredo R. Pliego, Jr.; Wagner B. De Almeida

doi:10.1039/a808723g

A theoretical ab initio and Monte Carlo simulation study of the pyridine+CCl2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory

Physical Chemistry Chemical Physics ◽

10.1039/a808723g ◽

1999 ◽

Vol 1 (6) ◽

pp. 1031-1036 ◽

Cited By ~ 2

Author(s):

Josefredo R. Pliego, Jr. ◽

Wagner B. De Almeida

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Carbon Tetrachloride ◽

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Simulation Study ◽

Transition State Theory ◽

State Theory ◽

Monte Carlo Simulation Study

Download Full-text

Investigation of Silicon Model Nanotubes as Potential Candidate Nanomaterials for Efficient Hydrogen Storage: A Combined Ab Initio/Grand Canonical Monte Carlo Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/jp805559a ◽

2008 ◽

Vol 112 (43) ◽

pp. 16725-16728 ◽

Cited By ~ 28

Author(s):

George P. Lithoxoos ◽

Jannis Samios ◽

Yannick Carissan

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Hydrogen Storage ◽

Ab Initio ◽

Simulation Study ◽

Potential Candidate ◽

Grand Canonical Monte Carlo ◽

Monte Carlo Simulation Study ◽

Grand Canonical

Download Full-text

Ab initio and kinetic Monte Carlo simulation study of lithiation in crystalline and amorphous silicon

Journal of Power Sources ◽

10.1016/j.jpowsour.2014.09.004 ◽

2014 ◽

Vol 272 ◽

pp. 1010-1017 ◽

Cited By ~ 22

Author(s):

Janghyuk Moon ◽

Byeongchan Lee ◽

Maenghyo Cho ◽

Kyeongjae Cho

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Amorphous Silicon ◽

Simulation Study ◽

Kinetic Monte Carlo ◽

Monte Carlo Simulation Study ◽

Kinetic Monte Carlo Simulation

Download Full-text

Ab Initio-based Monte Carlo Simulation Study for the Structural Stability of AlN Grown on 4H-SiC(11-20)

e-Journal of Surface Science and Nanotechnology ◽

10.1380/ejssnt.2010.52 ◽

2010 ◽

Vol 8 ◽

pp. 52-56 ◽

Cited By ~ 3

Author(s):

Tomonori Ito ◽

Takumi Ito ◽

Toru Akiyama ◽

Kohji Nakamura

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Structural Stability ◽

Simulation Study ◽

Monte Carlo Simulation Study

Download Full-text

Ab initio variational transition‐state‐theory reaction‐rate calculations for the gas‐phase reaction H+HNO→H2+NO

The Journal of Chemical Physics ◽

10.1063/1.463501 ◽

1992 ◽

Vol 97 (10) ◽

pp. 7287-7296 ◽

Cited By ~ 49

Author(s):

Maribel R. Soto ◽

Michael Page

Keyword(s):

Transition State ◽

Ab Initio ◽

Gas Phase ◽

Transition State Theory ◽

Reaction Rate ◽

State Theory ◽

Phase Reaction ◽

Variational Transition State Theory ◽

Gas Phase Reaction ◽

Variational Transition State

Download Full-text

An Ab Initio and Kinetic Monte Carlo Simulation Study of Lithium Ion Diffusion on Graphene

Materials ◽

10.3390/ma10070761 ◽

2017 ◽

Vol 10 (7) ◽

pp. 761 ◽

Cited By ~ 7

Author(s):

Kehua Zhong ◽

Yanmin Yang ◽

Guigui Xu ◽

Jian-Min Zhang ◽

Zhigao Huang

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Simulation Study ◽

Kinetic Monte Carlo ◽

Lithium Ion ◽

Ion Diffusion ◽

Monte Carlo Simulation Study ◽

Kinetic Monte Carlo Simulation ◽

Lithium Ion Diffusion

Download Full-text

Effect of gas‐phase collisions in pulsed‐laser desorption: A three‐dimensional Monte Carlo simulation study

Journal of Applied Physics ◽

10.1063/1.353384 ◽

1993 ◽

Vol 73 (12) ◽

pp. 8544-8551 ◽

Cited By ~ 70

Author(s):

Dieter Sibold ◽

Herbert M. Urbassek

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Gas Phase ◽

Simulation Study ◽

Three Dimensional ◽

Pulsed Laser ◽

Laser Desorption ◽

Monte Carlo Simulation Study

Download Full-text

Establishing the LaMnO3 Surface Phase Diagram in an Oxygen Environment: An ab Initio Kinetic Monte Carlo Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/jp3083985 ◽

2012 ◽

Vol 116 (50) ◽

pp. 26349-26357 ◽

Cited By ~ 17

Author(s):

G. Pilania ◽

P.-X. Gao ◽

R. Ramprasad

Keyword(s):

Phase Diagram ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Simulation Study ◽

Kinetic Monte Carlo ◽

Surface Phase ◽

Monte Carlo Simulation Study ◽

Kinetic Monte Carlo Simulation ◽

Oxygen Environment

Download Full-text

Scattering from body thickness fluctuations in double gate MOSFETs: an ab initio Monte Carlo simulation study

Electrical Performance of Electronic Packaging IWCE-04 ◽

10.1109/iwce.2004.1407393 ◽

2004 ◽

Author(s):

Riddet ◽

Brow ◽

Alexander ◽

Watling ◽

Roy ◽

...

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Simulation Study ◽

Double Gate ◽

Monte Carlo Simulation Study

Download Full-text

Surface roughness induced device variability: 3D ab initio Monte Carlo simulation study

Journal of Computational Electronics ◽

10.1007/s10825-008-0214-6 ◽

2008 ◽

Vol 7 (3) ◽

pp. 107-110 ◽

Cited By ~ 3

Author(s):

Craig L. Alexander ◽

Asen Asenov

Keyword(s):

Surface Roughness ◽

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Simulation Study ◽

Monte Carlo Simulation Study

Download Full-text

Adsorption and ultrafast diffusion of lithium in bilayer graphene: Ab initio and kinetic Monte Carlo simulation study

Physical Review B ◽

10.1103/physrevb.99.155403 ◽

2019 ◽

Vol 99 (15) ◽

Cited By ~ 8

Author(s):

Kehua Zhong ◽

Ruina Hu ◽

Guigui Xu ◽

Yanmin Yang ◽

Jian-Min Zhang ◽

...

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Ab Initio ◽

Simulation Study ◽

Kinetic Monte Carlo ◽

Bilayer Graphene ◽

Monte Carlo Simulation Study ◽

Kinetic Monte Carlo Simulation

Download Full-text