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1
Theoretical investigation of 1,4-dioxane complexes with water in the chair conformation by semiempiric MNDO/PM3 method
Theoretical investigation of 1,4-dioxane complexes with water in the chair conformation by semiempiric MNDO/PM3 method
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Theoretical investigation of 1,4-dioxane complexes with water in the chair conformation by semiempiric MNDO/PM3 method

Buz’ko, V. Yu ; Sukhno, I. V. ; Panyushkin, V. T. ; Ramazanova, D. N.

Journal of structural chemistry, 2005-07, Vol.46 (4), p.596-602 [Periódico revisado por pares]

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2
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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3
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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4
INTRAMOLECULAR HYDROGEN-BONDING OF A HYDROXY PROTON TO INDENIDE AND FLUORENIDE CARBANIONS STUDIED BY AM1 AND MNDO-PM3 SEMIEMPIRICAL METHODS - COMPARISON OF CALCULATED OH STRETCHING FREQUENCIES WITH EXPERIMENTAL-DATA
INTRAMOLECULAR HYDROGEN-BONDING OF A HYDROXY PROTON TO INDENIDE AND FLUORENIDE CARBANIONS STUDIED BY AM1 AND MNDO-PM3 SEMIEMPIRICAL METHODS - COMPARISON OF CALCULATED OH STRETCHING FREQUENCIES WITH EXPERIMENTAL-DATA
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INTRAMOLECULAR HYDROGEN-BONDING OF A HYDROXY PROTON TO INDENIDE AND FLUORENIDE CARBANIONS STUDIED BY AM1 AND MNDO-PM3 SEMIEMPIRICAL METHODS - COMPARISON OF CALCULATED OH STRETCHING FREQUENCIES WITH EXPERIMENTAL-DATA

MCEWEN

Journal of molecular structure. Theochem, 1992-12, Vol.95, p.141-147

AMSTERDAM: Elsevier

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5
MNDO/PM3 theoretical study of polymerization initiators: application to benzophenol-ketyl radical
MNDO/PM3 theoretical study of polymerization initiators: application to benzophenol-ketyl radical
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MNDO/PM3 theoretical study of polymerization initiators: application to benzophenol-ketyl radical

Smeyers, Y.G. ; Al-Hakakk, M.Taki ; Montero, L.A.

Journal of molecular structure. Theochem, 1995-05, Vol.335 (1), p.205-213

Elsevier B.V

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6
MNDO-PM3 study on gas-phase alkaline hydrolysis of phosphoryl and thiophosphoryl fluorides
MNDO-PM3 study on gas-phase alkaline hydrolysis of phosphoryl and thiophosphoryl fluorides
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MNDO-PM3 study on gas-phase alkaline hydrolysis of phosphoryl and thiophosphoryl fluorides

Katagi, T.

Journal of molecular structure. Theochem, 2001-03, Vol.538 (1), p.157-164

Elsevier B.V

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7
MNDO-PM3 MO studies on the thermal isomerization of photochromic 1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-indoline]
MNDO-PM3 MO studies on the thermal isomerization of photochromic 1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-indoline]
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MNDO-PM3 MO studies on the thermal isomerization of photochromic 1′,3′,3′-trimethyl-6-nitrospiro[2H-1-benzopyran-2,2′-indoline]

Abe, Yasuo ; Nakao, Ren ; Horii, Toyokazu ; Okada, Satoshi ; Irie, Masahiro

Journal of photochemistry and photobiology. A, Chemistry., 1996-05, Vol.95 (3), p.209-214 [Periódico revisado por pares]

Lausanne: Elsevier B.V

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8
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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9
Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies
Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies
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Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies

Cojocaru, Corneliu ; Rotaru, Alexandru ; Harabagiu, Valeria ; Sacarescu, Liviu

Journal of molecular structure, 2013-02, Vol.1034, p.162-172 [Periódico revisado por pares]

Elsevier B.V

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10
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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