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Results: 1-25 | 26-50
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A HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY AND THERMAL-DECOMPOSITION OF SULFUR MUSTARD (2,2'-DICHLOROETHYL SULFIDE) - A CHEMICAL WARFARE AGENT
Authors: GLUKHOVTSEV MN BACH RD NAGEL CJ
Citation: Mn. Glukhovtsev et al., A HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY AND THERMAL-DECOMPOSITION OF SULFUR MUSTARD (2,2'-DICHLOROETHYL SULFIDE) - A CHEMICAL WARFARE AGENT, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(19), 1998, pp. 3438-3446
COMPUTATIONAL STUDY ON NATURE OF TRANSITION STRUCTURE FOR OXYGEN-TRANSFER FROM DIOXIRANE AND CARBONYLOXIDE
Authors: BABOUL AG SCHLEGEL HB GLUKHOVTSEV MN BACH RD
Citation: Ag. Baboul et al., COMPUTATIONAL STUDY ON NATURE OF TRANSITION STRUCTURE FOR OXYGEN-TRANSFER FROM DIOXIRANE AND CARBONYLOXIDE, Journal of computational chemistry, 19(12), 1998, pp. 1353-1369
AB-INITIO STUDY ON THE THERMOCHEMISTRY OF VINYL RADICAL AND CATION
Authors: GLUKHOVTSEV MN BACH RD
Citation: Mn. Glukhovtsev et Rd. Bach, AB-INITIO STUDY ON THE THERMOCHEMISTRY OF VINYL RADICAL AND CATION, Chemical physics letters, 286(1-2), 1998, pp. 51-55
THE NATURE OF THE TRANSITION STRUCTURE FOR THE OXIDATION OF ALKANES WITH DIOXIRANES
Authors: GLUKHOVTSEV MN CANEPA C BACH RD
Citation: Mn. Glukhovtsev et al., THE NATURE OF THE TRANSITION STRUCTURE FOR THE OXIDATION OF ALKANES WITH DIOXIRANES, Journal of the American Chemical Society, 120(40), 1998, pp. 10528-10533
ON THE ORIGIN OF SUBSTRATE DIRECTING EFFECTS IN THE EPOXIDATION OF ALLYL ALCOHOLS WITH PEROXYFORMIC ACID
Authors: BACH RD ESTEVEZ CM WINTER JE GLUKHOVTSEV MN
Citation: Rd. Bach et al., ON THE ORIGIN OF SUBSTRATE DIRECTING EFFECTS IN THE EPOXIDATION OF ALLYL ALCOHOLS WITH PEROXYFORMIC ACID, Journal of the American Chemical Society, 120(4), 1998, pp. 680-685
OXIDATION OF ALKENES, SULFIDES, AMINES, AND PHOSPHINES WITH PEROXYNITROUS ACID - COMPARISON WITH OTHER OXIDANTS SUCH AS PEROXYFORMIC ACID AND DIMETHYLDIOXIRANE
Authors: BACH RD GLUKHOVTSEV MN CANEPA C
Citation: Rd. Bach et al., OXIDATION OF ALKENES, SULFIDES, AMINES, AND PHOSPHINES WITH PEROXYNITROUS ACID - COMPARISON WITH OTHER OXIDANTS SUCH AS PEROXYFORMIC ACID AND DIMETHYLDIOXIRANE, Journal of the American Chemical Society, 120(4), 1998, pp. 775-783
HIGH-LEVEL COMPUTATIONAL STUDY OF THE STEREOELECTRONIC EFFECTS OF SUBSTITUENTS ON ALKENE EPOXIDATIONS WITH PEROXYFORMIC ACID
Authors: BACH RD GLUKHOVTSEV MN GONZALEZ C
Citation: Rd. Bach et al., HIGH-LEVEL COMPUTATIONAL STUDY OF THE STEREOELECTRONIC EFFECTS OF SUBSTITUENTS ON ALKENE EPOXIDATIONS WITH PEROXYFORMIC ACID, Journal of the American Chemical Society, 120(38), 1998, pp. 9902-9910
NATURE OF THE TRANSITION STRUCTURE FOR ALKENE EPOXIDATION BY PEROXYFORMIC ACID, DIOXIRANE, AND DIMETHYLDIOXIRANE - A COMPARISON OF B3LYP DENSITY-FUNCTIONAL THEORY WITH HIGHER COMPUTATIONAL LEVELS
Authors: BACH RD GLUKHOVTSEV MN GONZALEZ C MARQUEZ M ESTEVEZ CM BABOUL AG SCHLEGEL HB
Citation: Rd. Bach et al., NATURE OF THE TRANSITION STRUCTURE FOR ALKENE EPOXIDATION BY PEROXYFORMIC ACID, DIOXIRANE, AND DIMETHYLDIOXIRANE - A COMPARISON OF B3LYP DENSITY-FUNCTIONAL THEORY WITH HIGHER COMPUTATIONAL LEVELS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(34), 1997, pp. 6092-6100
PERFORMANCE OF THE B3LYP ECP DFT CALCULATIONS OF IRON-CONTAINING COMPOUNDS/
Authors: GLUKHOVTSEV MN BACH RD NAGEL CJ
Citation: Mn. Glukhovtsev et al., PERFORMANCE OF THE B3LYP ECP DFT CALCULATIONS OF IRON-CONTAINING COMPOUNDS/, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(3), 1997, pp. 316-323
A HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF VINYL AND FORMYL HALIDES - HEATS OF FORMATION, DISSOCIATION-ENERGIES, AND STABILIZATION ENERGIES
Authors: GLUKHOVTSEV MN BACH RD
Citation: Mn. Glukhovtsev et Rd. Bach, A HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF VINYL AND FORMYL HALIDES - HEATS OF FORMATION, DISSOCIATION-ENERGIES, AND STABILIZATION ENERGIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(19), 1997, pp. 3574-3579
ISODESMIC AND HOMODESMOTIC STABILIZATION ENERGIES OF [N]ANNULENES ANDTHEIR RELEVANCE TO AROMATICITY AND ANTIAROMATICITY - IS ABSOLUTE ANTIAROMATICITY POSSIBLE
Authors: GLUKHOVTSEV MN BACH RD LAITER S
Citation: Mn. Glukhovtsev et al., ISODESMIC AND HOMODESMOTIC STABILIZATION ENERGIES OF [N]ANNULENES ANDTHEIR RELEVANCE TO AROMATICITY AND ANTIAROMATICITY - IS ABSOLUTE ANTIAROMATICITY POSSIBLE, Journal of molecular structure. Theochem, 417(1-2), 1997, pp. 123-129
SINGLE-STEP AND MULTISTEP MECHANISMS OF AROMATIC NUCLEOPHILIC-SUBSTITUTION OF HALOBENZENES AND HALONITROBENZENES WITH HALIDE ANIONS - AB-INITIO COMPUTATIONAL STUDY
Authors: GLUKHOVTSEV MN BACH RD LAITER S
Citation: Mn. Glukhovtsev et al., SINGLE-STEP AND MULTISTEP MECHANISMS OF AROMATIC NUCLEOPHILIC-SUBSTITUTION OF HALOBENZENES AND HALONITROBENZENES WITH HALIDE ANIONS - AB-INITIO COMPUTATIONAL STUDY, Journal of organic chemistry, 62(12), 1997, pp. 4036-4046
HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF SATURATED AND UNSATURATED 3-MEMBERED AND 4-MEMBERED NITROGEN AND PHOSPHORUS RINGS
Authors: GLUKHOVTSEV MN BACH RD LAITER S
Citation: Mn. Glukhovtsev et al., HIGH-LEVEL COMPUTATIONAL STUDY ON THE THERMOCHEMISTRY OF SATURATED AND UNSATURATED 3-MEMBERED AND 4-MEMBERED NITROGEN AND PHOSPHORUS RINGS, International journal of quantum chemistry, 62(4), 1997, pp. 373-384
METHYLENE-IODONIUM YLIDE - AN ISOMER OF DIIODOMETHANE
Authors: GLUKHOVTSEV MN BACH RD
Citation: Mn. Glukhovtsev et Rd. Bach, METHYLENE-IODONIUM YLIDE - AN ISOMER OF DIIODOMETHANE, Chemical physics letters, 269(1-2), 1997, pp. 145-150
AB-INITIO STUDY ON THE THERMOCHEMISTRY OF DIPHOSPHINE (P2H4) AND DIPHOSPHINE RADICAL-CATION (P2H4+.)
Authors: GLUKHOVTSEV MN BACH RD
Citation: Mn. Glukhovtsev et Rd. Bach, AB-INITIO STUDY ON THE THERMOCHEMISTRY OF DIPHOSPHINE (P2H4) AND DIPHOSPHINE RADICAL-CATION (P2H4+.), Chemical physics letters, 265(3-5), 1997, pp. 514-520
THE EFFECTS OF PROTONATION ON THE STRUCTURE, STABILITY, AND THERMOCHEMISTRY OF CARBON-CENTERED ORGANIC RADICALS
Authors: MAYER PM GLUKHOVTSEV MN GAULD JW RADOM L
Citation: Pm. Mayer et al., THE EFFECTS OF PROTONATION ON THE STRUCTURE, STABILITY, AND THERMOCHEMISTRY OF CARBON-CENTERED ORGANIC RADICALS, Journal of the American Chemical Society, 119(52), 1997, pp. 12889-12895
ACIDITIES, PROTON AFFINITIES, AND OTHER THERMOCHEMICAL PROPERTIES OF HYPOHALOUS ACIDS HOX (X=F-I) - A HIGH-LEVEL COMPUTATIONAL STUDY
Authors: GLUKHOVTSEV MN PROSS A RADOM L
Citation: Mn. Glukhovtsev et al., ACIDITIES, PROTON AFFINITIES, AND OTHER THERMOCHEMICAL PROPERTIES OF HYPOHALOUS ACIDS HOX (X=F-I) - A HIGH-LEVEL COMPUTATIONAL STUDY, Journal of physical chemistry, 100(9), 1996, pp. 3498-3503
THERMOCHEMISTRY OF TETRAZETE AND TETRAAZATETRAHEDRANE - A HIGH-LEVEL COMPUTATIONAL STUDY
Authors: GLUKHOVTSEV MN LAITER S
Citation: Mn. Glukhovtsev et S. Laiter, THERMOCHEMISTRY OF TETRAZETE AND TETRAAZATETRAHEDRANE - A HIGH-LEVEL COMPUTATIONAL STUDY, Journal of physical chemistry, 100(5), 1996, pp. 1569-1577
THERMOCHEMICAL ASSESSMENT OF THE AROMATIC AND ANTIAROMATIC CHARACTERSOF THE CYCLOPROPENYL CATION, CYCLOPROPENYL ANION, AND CYCLOPROPENYL RADICAL - A HIGH-LEVEL COMPUTATIONAL STUDY
Authors: GLUKHOVTSEV MN LAITER S PROSS A
Citation: Mn. Glukhovtsev et al., THERMOCHEMICAL ASSESSMENT OF THE AROMATIC AND ANTIAROMATIC CHARACTERSOF THE CYCLOPROPENYL CATION, CYCLOPROPENYL ANION, AND CYCLOPROPENYL RADICAL - A HIGH-LEVEL COMPUTATIONAL STUDY, Journal of physical chemistry, 100(45), 1996, pp. 17801-17806
HEATS OF FORMATION FROM G2, G2(MP2), AND G2(MP2,SVP) TOTAL ENERGIES
Authors: NICOLAIDES A RAUK A GLUKHOVTSEV MN RADOM L
Citation: A. Nicolaides et al., HEATS OF FORMATION FROM G2, G2(MP2), AND G2(MP2,SVP) TOTAL ENERGIES, Journal of physical chemistry, 100(44), 1996, pp. 17460-17464
WHY PENTAPHOSPHOLE, P5H, IS PLANAR IN CONTRAST TO PHOSPHOLE, (CH)(4)PH
Authors: GLUKHOVTSEV MN DRANSFELD A SCHLEYER PV
Citation: Mn. Glukhovtsev et al., WHY PENTAPHOSPHOLE, P5H, IS PLANAR IN CONTRAST TO PHOSPHOLE, (CH)(4)PH, Journal of physical chemistry, 100(32), 1996, pp. 13447-13454
ARE THE D-MH SYMMETRICAL H-X(Q) RINGS WITH 4N-ELECTRONS AND HYDROGEN CLUSTERS AROMATIC(2 SIGMA)
Authors: JIAO HJ SCHLEYER PV GLUKHOVTSEV MN
Citation: Hj. Jiao et al., ARE THE D-MH SYMMETRICAL H-X(Q) RINGS WITH 4N-ELECTRONS AND HYDROGEN CLUSTERS AROMATIC(2 SIGMA), Journal of physical chemistry, 100(30), 1996, pp. 12299-12304
COMPUTATIONAL STUDY OF THE THERMOCHEMISTRY OF C5H5- WHICH C5H5+ ISOMER IS THE MOST STABLE( ISOMERS )
Authors: GLUKHOVTSEV MN BACH RD LAITER S
Citation: Mn. Glukhovtsev et al., COMPUTATIONAL STUDY OF THE THERMOCHEMISTRY OF C5H5- WHICH C5H5+ ISOMER IS THE MOST STABLE( ISOMERS ), Journal of physical chemistry, 100(26), 1996, pp. 10952-10955
EXTENSION OF GAUSSIAN-2 (G2) THEORY TO BROMINE-CONTAINING AND IODINE-CONTAINING MOLECULES - USE OF EFFECTIVE CORE POTENTIALS (VOL 103, PG 1878, 1995)
Authors: GLUKHOVTSEV MN PROSS A MCGRATH MP RADOM L
Citation: Mn. Glukhovtsev et al., EXTENSION OF GAUSSIAN-2 (G2) THEORY TO BROMINE-CONTAINING AND IODINE-CONTAINING MOLECULES - USE OF EFFECTIVE CORE POTENTIALS (VOL 103, PG 1878, 1995), The Journal of chemical physics, 104(9), 1996, pp. 3407-3407
BESIDES N-2, WHAT IS THE MOST STABLE-MOLECULE COMPOSED ONLY OF NITROGEN-ATOMS
Authors: GLUKHOVTSEV MN JIAO HJ SCHLEYER PV
Citation: Mn. Glukhovtsev et al., BESIDES N-2, WHAT IS THE MOST STABLE-MOLECULE COMPOSED ONLY OF NITROGEN-ATOMS, Inorganic chemistry, 35(24), 1996, pp. 7124-7133
Risultati: 1-25 | 26-50