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Radical polymerization of diallylamine compounds: From quantum chemical modeling to controllable synthesis of high-molecular-weight polymers
Radical polymerization of diallylamine compounds: From quantum chemical modeling to controllable synthesis of high-molecular-weight polymers
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Radical polymerization of diallylamine compounds: From quantum chemical modeling to controllable synthesis of high-molecular-weight polymers

Timofeeva, L. M. ; Vasilieva, Y. A. ; Kleshcheva, N. A. ; Gromova, G. L. ; Topchiev, D. A.

International journal of quantum chemistry, 2002-06, Vol.88 (5), p.531-541 [Periódico revisado por pares]

New York: Wiley Subscription Services, Inc., A Wiley Company

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2
Optimization of molecular cavities in the PCM of neutral molecules using charge dependent atomic radii: applications to the semi-empirical AM1 and MNDO/PM3 methods
Optimization of molecular cavities in the PCM of neutral molecules using charge dependent atomic radii: applications to the semi-empirical AM1 and MNDO/PM3 methods
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Optimization of molecular cavities in the PCM of neutral molecules using charge dependent atomic radii: applications to the semi-empirical AM1 and MNDO/PM3 methods

Gonçalves, Paulo F.B. ; Livotto, Paolo R.

Chemical physics letters, 1999-05, Vol.304 (5), p.438-444 [Periódico revisado por pares]

Elsevier B.V

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3
MNDO-PM3 calculations of activation energies for the addition of chlorinated C1 and C2 radicals to chlorinated ethylenes and acetylenes
MNDO-PM3 calculations of activation energies for the addition of chlorinated C1 and C2 radicals to chlorinated ethylenes and acetylenes
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MNDO-PM3 calculations of activation energies for the addition of chlorinated C1 and C2 radicals to chlorinated ethylenes and acetylenes

YUN SHI ; SENKAN, S. M

Journal of physical chemistry (1952), 1991-06, Vol.95 (13), p.5181-5186 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2
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Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, OM1, OM2, OM3, INDO/S, and INDO/S2

Silva-Junior, Mario R ; Thiel, Walter

Journal of chemical theory and computation, 2010-05, Vol.6 (5), p.1546-1564 [Periódico revisado por pares]

United States: American Chemical Society

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5
Molecular orbital investigation of various reaction pathways in reaction of ketones with bromoform
Molecular orbital investigation of various reaction pathways in reaction of ketones with bromoform
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Molecular orbital investigation of various reaction pathways in reaction of ketones with bromoform

Vitnik, Željko J. ; Kiricojević, Vesna D. ; Ivanović, Milovan D. ; Juranić, Ivan O.

International journal of quantum chemistry, 2006, Vol.106 (6), p.1323-1329 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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6
Calculation of vibrational frequencies of sulphur compounds using semiempirical molecular orbital methods (AM1, PM3, MNDO)
Calculation of vibrational frequencies of sulphur compounds using semiempirical molecular orbital methods (AM1, PM3, MNDO)
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Calculation of vibrational frequencies of sulphur compounds using semiempirical molecular orbital methods (AM1, PM3, MNDO)

Fausto, Rui

Journal of molecular structure, 1994-07, Vol.323, p.267-277 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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7
An MO study of nuclear quadrupolar coupling constant and nuclear shielding of the carbonyl oxygen in solid peptides with hydrogen bonds
An MO study of nuclear quadrupolar coupling constant and nuclear shielding of the carbonyl oxygen in solid peptides with hydrogen bonds
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An MO study of nuclear quadrupolar coupling constant and nuclear shielding of the carbonyl oxygen in solid peptides with hydrogen bonds

Kuroki, Shigeki ; Ando, Shinji ; Ando, Isao

Chemical physics, 1995-06, Vol.195 (1-3), p.107-116 [Periódico revisado por pares]

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8
Theoretical consideration on the metalorganic molecular beam epitaxy growth mechanism of III–V semiconductors by molecular orbital calculation
Theoretical consideration on the metalorganic molecular beam epitaxy growth mechanism of III–V semiconductors by molecular orbital calculation
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Theoretical consideration on the metalorganic molecular beam epitaxy growth mechanism of III–V semiconductors by molecular orbital calculation

Okuno, Y. ; Asahi, H. ; Gonda, S.

Journal of crystal growth, 1994-03, Vol.136 (1), p.83-88 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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9
X-ray, FT-IR and PM3 studies of hydrogen bonds in complexes of some pyridines with trifluoroacetic acid
X-ray, FT-IR and PM3 studies of hydrogen bonds in complexes of some pyridines with trifluoroacetic acid
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X-ray, FT-IR and PM3 studies of hydrogen bonds in complexes of some pyridines with trifluoroacetic acid

Dega-Szafran, Zofia ; Gdaniec, Maria ; Grundwald-Wyspianska, Monika ; Kosturkiewicz, Zofia ; Koput, Jacek ; Krzyzanowski, Piotr ; Szafran, Miroslaw

Journal of molecular structure, 1992-07, Vol.270, p.99-124 [Periódico revisado por pares]

AMSTERDAM: Elsevier B.V

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10
Calculation of the Effects of Branching and Conjugation on Intrinsic Barriers for H Atom Transfer Reactions Involving Hydrocarbons
Calculation of the Effects of Branching and Conjugation on Intrinsic Barriers for H Atom Transfer Reactions Involving Hydrocarbons
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Calculation of the Effects of Branching and Conjugation on Intrinsic Barriers for H Atom Transfer Reactions Involving Hydrocarbons

Camaioni, Donald M ; Autrey, S. Tom ; Salinas, Terrance B ; Franz, James A

Journal of the American Chemical Society, 1996-02, Vol.118 (8), p.2013-2022 [Periódico revisado por pares]

American Chemical Society

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