ChemInform Abstract: Analysis of Substituent Effects on the Claisen Rearrangement with ab initio and Density Functional Theory.

ChemInform ◽  
2010 ◽  
Vol 29 (3) ◽  
pp. no-no
Author(s):  
V. AVIYENTE ◽  
H. Y. YOO ◽  
K. N. HOUK
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Claisen Rearrangement ◽  
Substituent Effects ◽  
Functional Theory

Ab Initio MO and Density Functional Theory Study of Substituent Effects on Electron Attachment to Benzyl Chlorides

1999 ◽  
Vol 103 (51) ◽  
pp. 11469-11473 ◽  
Author(s):  
Piotr I. Dem'yanov ◽  
Eugene M. Myshakin ◽  
Gernot Boche ◽  
Valery S. Petrosyan ◽  
Leonid N. Alekseiko
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Substituent Effects ◽  
Electron Attachment ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Benzyl Chlorides ◽  
Ab Initio Mo

Substituent effects of fused Hammick silylenes via density functional theory survey

2021 ◽  
Author(s):  
Mohammad Reza Poor Heravi ◽  
Sepideh Habibzadeh ◽  
Abdol Ghaffar Ebadi ◽  
Parvaneh Delir Kheirollahi Nezhad ◽  
Esmail Vessally
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Theory

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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