Ab initio and density functional study of barrier heights for methyl group torsion and conformational deformability in 1,4,6-trimethylnaphthalene

Chemical Physics Letters ◽

10.1016/j.cplett.2012.03.078 ◽

2012 ◽

Vol 536 ◽

pp. 19-25 ◽

Author(s):

Bojana D. Ostojić ◽

Dragana S. Đorđević

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Methyl Group ◽

Barrier Heights

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Molecular and electronic structure of 1,2-disilacyclobutabenzenes. Ab initio molecular orbital and density functional study

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(96)06438-8 ◽

1996 ◽

Vol 524 (1-2) ◽

pp. 107-114 ◽

Author(s):

M. Eckert-Maksic´ ◽

Z. Glasovac ◽

M. Hodosˇcˇek ◽

A. Lesar ◽

Z.B. Maksic´

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Molecular Orbital ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Molecular And Electronic Structure

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Ab-initio density functional study of defect-free and defective CdO

physica status solidi (c) ◽

10.1002/pssc.200461816 ◽

2005 ◽

Vol 2 (10) ◽

pp. 3548-3551 ◽

Author(s):

R. Ferro ◽

J. A. Rodríguez ◽

M. Verstraete ◽

V. Solomko ◽

P. Bertrand

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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29Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study

Organosilicon Chemistry Set ◽

10.1002/9783527620777.ch56d ◽

2008 ◽

pp. 334-338

Author(s):

Georgios Tsantes ◽

Norbert Auner ◽

Thomas Mller

Keyword(s):

Ab Initio ◽

Density Functional ◽

Chemical Shifts ◽

Functional Study ◽

29Si Nmr ◽

Density Functional Study ◽

Nmr Chemical Shifts

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Equilibrium structure of the carbon dioxide-water complex in the gas phase: an ab initio and density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04770-7 ◽

1997 ◽

Vol 390 (1-3) ◽

pp. 157-167 ◽

Author(s):

Martina Kieninger ◽

Oscar N. Ventura

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Equilibrium Structure ◽

Functional Study ◽

Density Functional Study ◽

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Microscopic structure and bonding at the Pd/SrTiO3 (001) Interface an ab-initio local-density-functional study

Integrated Ferroelectrics ◽

10.1080/10584580108215697 ◽

2001 ◽

Vol 32 (1-4) ◽

pp. 267-278 ◽

Author(s):

Thorsten Ochs ◽

Sibylle Köstlmeier ◽

Christian Elsässer

Keyword(s):

Ab Initio ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Microscopic Structure ◽

Density Functional Study ◽

Local Density Functional ◽

Structure And Bonding

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Comment on “High-Level ab Initio and Density Functional Study of the CH + NO Reaction Product Branching”

The Journal of Physical Chemistry A ◽

10.1021/jp991701p ◽

2000 ◽

Vol 104 (6) ◽

pp. 1362-1362

Author(s):

Allan L. L. East ◽

W. D. Allen

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Product Branching

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ChemInform Abstract: An ab initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3-.

10.1002/chin.200245002 ◽

2010 ◽

Vol 33 (45) ◽

pp. no-no

Author(s):

Edet F. Archibong ◽

Alain St-Amant

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Ab initio and density functional study of four-membered platina- and pallada-cycles, , X: CO, CNH, CNH2+, P(O)H, SO and SO2

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.05.019 ◽

2004 ◽

Vol 681 (1-3) ◽

pp. 191-202 ◽

Author(s):

Maria D Anastasiadou ◽

Michael P Sigalas

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Ab initio and density functional study of the resonance Raman spectra of Methyl Red, Ethyl Red and their protonated derivatives

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199806)29:6<447::aid-jrs265>3.0.co;2-r ◽

1998 ◽

Vol 29 (6) ◽

pp. 447-462 ◽

Author(s):

Stephen Bell ◽

Alison Bisset ◽

Trevor J. Dines

Keyword(s):

Ab Initio ◽

Raman Spectra ◽

Density Functional ◽

Resonance Raman ◽

Functional Study ◽

Density Functional Study ◽

Resonance Raman Spectra

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Ab Initio and Density Functional Study of Thionitroso XNS and Thiazyl Isomers XSN, X = H, F, Cl, Br, OH, SH, NH2, CH3, CF3, and SiF3

The Journal of Physical Chemistry A ◽

10.1021/jp0498466 ◽

2004 ◽

Vol 108 (23) ◽

pp. 5073-5080 ◽

Author(s):

Pablo A. Denis ◽

Oscar N. Ventura ◽

Hien Thu Mai ◽

Minh Tho Nguyen

Keyword(s):

Ab Initio ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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