Far-Infrared Spectrum, ab Initio, and DFT Calculations and Two-Dimensional Torsional Potential Function of Dimethylallene (3-Methyl-1,2-butadiene)

pKa of Organoselenium Compounds: Ab Initio and DFT Calculations

10.3390/ecsoc-11-01342 ◽

2007 ◽

Author(s):

Sajjad Karamat ◽

Juraj Kona ◽

Walter Fabian

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Organoselenium Compounds ◽

Ab initio and DFT calculations for the structure and vibrational spectra of cyclopentene and its isotopomers

10.1016/j.molstruc.2006.06.030 ◽

2007 ◽

Vol 830 (1-3) ◽

pp. 46-57 ◽

Cited By ~ 32

Author(s):

Abdulaziz A. Al-Saadi ◽

Jaan Laane

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

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

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2006.11.025 ◽

2007 ◽

Vol 692 (5) ◽

pp. 1161-1167 ◽

Cited By ~ 11

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 ◽

The far infrared spectrum, ab initio calculations and conformational energy differences of 1-butene

10.1016/s0022-2860(00)00572-x ◽

2000 ◽

Vol 553 (1-3) ◽

pp. 199-219 ◽

Cited By ~ 35

Author(s):

S. Bell ◽

B.R. Drew ◽

G.A. Guirgis ◽

J.R. Durig

Keyword(s):

Infrared Spectrum ◽

Ab Initio Calculations ◽

Ab Initio ◽

Far Infrared ◽

Conformational Energy

Heats of formation of cyano derivatives from ab initio and DFT calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.05.027 ◽

2010 ◽

Vol 955 (1-3) ◽

pp. 42-46 ◽

Cited By ~ 1

Author(s):

Yubo Li ◽

Wenfeng Zhou ◽

Jiaheng Zhang ◽

Runhua Lu ◽

Haixiang Gao ◽

...

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Heats Of Formation ◽

Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the•OH Attack: ab Initio and DFT Calculations vs Experiment

The Journal of Physical Chemistry A ◽

10.1021/jp711944v ◽

2008 ◽

Vol 112 (30) ◽

pp. 7015-7026 ◽

Cited By ~ 6

Author(s):

Jacqueline Bergès ◽

Nicolas Varmenot ◽

Anthony Scemama ◽

Zohreh Abedinzadeh ◽

Krzysztof Bobrowski

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Organic Sulfides ◽

Acetyl Group ◽

Ab Initio And Dft ◽

Structure Properties

Ab initio and DFT calculations on the initial step in thiamin catalysis

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00174-x ◽

2003 ◽

Vol 630 (1-3) ◽

pp. 275-281 ◽

Cited By ~ 10

Author(s):

Rudolf Friedemann ◽

Stefan Naumann

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Initial Step ◽

The torsional potential in 2,2′-bipyrrole revisited: High-level ab initio and DFT results

Chemical Physics Letters ◽

10.1016/j.cplett.2005.06.037 ◽

2005 ◽

Vol 411 (4-6) ◽

pp. 321-326 ◽

Cited By ~ 14

Author(s):

J.C. Sancho-Garcı́a ◽

A. Karpfen

Keyword(s):

Ab Initio ◽

Torsional Potential ◽

High Level ◽

Ab initio and DFT calculations of structure and vibrational spectra of pyridine and its isotopomers

10.1016/s0022-2860(00)00934-0 ◽

2001 ◽

Vol 565-566 ◽

pp. 439-448 ◽

Cited By ~ 30

Author(s):

M. Szafran ◽

J. Koput

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Spectra ◽

Vibrational analysis and NMR properties based on ab initio and DFT calculations of two naturally occurring xanthones: 1,5-dihydroxy-2,3-dimethoxyxanthone and 1-hydroxy-5-methoxy-2,3-methylenedioxyxanthone

10.1016/j.molstruc.2004.07.038 ◽

2005 ◽

Vol 733 (1-3) ◽

pp. 53-61 ◽

Cited By ~ 16

Author(s):

Norberto Sanches Gonçalves ◽

Rodrigo Cristiano ◽

Moacir Geraldo Pizzolatti ◽

Fabio da Silva Miranda

Keyword(s):

Dft Calculations ◽

Ab Initio ◽

Vibrational Analysis ◽

Naturally Occurring ◽

Nmr Properties ◽