MNDO, AM1 and PM3 semiempirical molecular orbital study of 1-fluorosilatrane

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(93)80040-i ◽

1993 ◽

Vol 446 (1-2) ◽

pp. 99-106 ◽

Author(s):

G.I. Csonka ◽

P. Hencsei

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

Crystal structures of two cobalt complexes with tetrahedrally distorted trigonal bipyramidal co-ordination and semiempirical molecular orbital study of the distortion

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9750001575 ◽

1975 ◽

pp. 1575 ◽

Author(s):

Massimo Di Vaira

Keyword(s):

Crystal Structures ◽

Molecular Orbital ◽

Cobalt Complexes ◽

Trigonal Bipyramidal ◽

Molecular Orbital Study ◽

Orbital Study ◽

Distorted Trigonal Bipyramidal ◽

Semiempirical Molecular Orbital

Download Full-text

Conformational analysis of the antiinflammatory fenamates: a molecular mechanics and semiempirical molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(94)04003-b ◽

1995 ◽

Vol 335 (1-3) ◽

pp. 215-227 ◽

Author(s):

Juan José Lozano ◽

Ramon Pouplana ◽

Manuel López ◽

Juan Ruiz

Keyword(s):

Conformational Analysis ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

ChemInform Abstract: Diels-Alder Reactions of Acyclic 2-Azadienes: A Semiempirical Molecular Orbital Study.

10.1002/chin.199850042 ◽

2010 ◽

Vol 29 (50) ◽

pp. no-no

Author(s):

T. M. V. D. PINHO E MELO ◽

R. FAUSTO ◽

A. M. D'A. ROCHA GONSALVES ◽

T. L. GILCHRIST

Keyword(s):

Molecular Orbital ◽

Diels Alder ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

ChemInform Abstract: A Semiempirical Molecular Orbital Study of Transition Metals Maleonitriledithiolate Redox Series (CNDO- und IEHM-Betrachtungen zur Untersuchung der Elektronenstruktur der Komplexe (I)).

Chemischer Informationsdienst ◽

10.1002/chin.198225048 ◽

1982 ◽

Vol 13 (25) ◽

Author(s):

S. ZALIS ◽

A. A. VLCEK

Keyword(s):

Transition Metals ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

ChemInform Abstract: Comparison of the Relative Physicochemical Role of Parent, Proximate and Ultimate Carcinogenic Forms of Aromatic Amines: A Semiempirical Molecular Orbital Study.

10.1002/chin.199825033 ◽

2010 ◽

Vol 29 (25) ◽

pp. no-no

Author(s):

J. SENGUPTA ◽

R. H. D. LYNGDOH

Keyword(s):

Molecular Orbital ◽

Aromatic Amines ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

A semiempirical molecular orbital study of radicals and radical ions derived from carbon oxides

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19751679 ◽

1975 ◽

Vol 40 (6) ◽

pp. 1679-1685 ◽

Author(s):

I. Matoušek ◽

A. Fojtík ◽

R. Zahradník

Keyword(s):

Molecular Orbital ◽

Radical Ions ◽

Carbon Oxides ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

Comparison of the 9-anilinoacridines o-AMSA (4'-(acridin-9-ylamino)-2'-methoxymethanesulfonanilide) and m-AMSA (4'-(acridin-9-ylamino)-3'- methoxymethanesulfonanilide). A molecular mechanics, dynamics and semiempirical molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)85151-v ◽

1991 ◽

Vol 251 ◽

pp. 283-296 ◽

Author(s):

Douglas A. Smith ◽

Matthew J. Gilbert ◽

Charles W. Ulmer ◽

Steve F. Cheatham

Keyword(s):

Molecular Mechanics ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

Semiempirical molecular orbital study of glycine solvation and of binding calcium carbonate on glycine polypeptides

Journal of Computational Methods in Sciences and Engineering ◽

10.3233/jcm-2007-7105 ◽

2007 ◽

Vol 7 (1) ◽

pp. 75-84

Author(s):

A. Chrissanthopoulos ◽

E. Dalas

Keyword(s):

Calcium Carbonate ◽

Molecular Orbital ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

A semiempirical molecular orbital study of the photo-reactivity of monoazo reactive dyes derived from γ- and J-acids

Dyes and Pigments ◽

10.1016/j.dyepig.2005.11.002 ◽

2007 ◽

Vol 73 (2) ◽

pp. 141-161 ◽

Author(s):

Toshio Hihara ◽

Yasuyo Okada ◽

Zenzo Morita

Keyword(s):

Molecular Orbital ◽

Reactive Dyes ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text

Diels−Alder Reactions of Acyclic 2-Azadienes: A Semiempirical Molecular Orbital Study

The Journal of Organic Chemistry ◽

10.1021/jo980090e ◽

1998 ◽

Vol 63 (16) ◽

pp. 5350-5355 ◽

Author(s):

Teresa M. V. D. Pinho e Melo ◽

Rui Fausto ◽

Thomas L. Gilchrist

Keyword(s):

Molecular Orbital ◽

Diels Alder ◽

Molecular Orbital Study ◽

Orbital Study ◽

Semiempirical Molecular Orbital

Download Full-text