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Refinado por: assunto: Physics remover
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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
Semi-Empirical Investigation of Electronic, Vibrational and Thermodynamic Properties of Perylene Molecule (C20H12)
Semi-Empirical Investigation of Electronic, Vibrational and Thermodynamic Properties of Perylene Molecule (C20H12)
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Semi-Empirical Investigation of Electronic, Vibrational and Thermodynamic Properties of Perylene Molecule (C20H12)

Mohammed, Abdul Hakim Sh ; Hassan, Issa Z. ; Kadhem, Hassan A. ; Abdulrahman, Rosure Borhanalden

East European journal of physics, 2023-03 (1), p.210-221 [Periódico revisado por pares]

V.N. Karazin Kharkiv National University Publishing

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4
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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5
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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6
Classical and quantum conformational analysis using Generalized Genetic Algorithm
Classical and quantum conformational analysis using Generalized Genetic Algorithm
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Classical and quantum conformational analysis using Generalized Genetic Algorithm

Moret, M.A. ; Pascutti, P.G. ; Bisch, P.M. ; Mundim, M.S.P. ; Mundim, K.C.

Physica A, 2006-05, Vol.363 (2), p.260-268 [Periódico revisado por pares]

Elsevier B.V

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7
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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8
Chemical oxidative polymerization of anilinium sulfate versus aniline: Theory and experiment
Chemical oxidative polymerization of anilinium sulfate versus aniline: Theory and experiment
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Chemical oxidative polymerization of anilinium sulfate versus aniline: Theory and experiment

Ćirić-Marjanović, Gordana ; Konyushenko, Elena N. ; Trchová, Miroslava ; Stejskal, Jaroslav

Synthetic metals, 2008-03, Vol.158 (5), p.200-211 [Periódico revisado por pares]

Lausanne: Elsevier B.V

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9
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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10
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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