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A rate expression for enzymatic reactions: The dynamical relation between coupled oscillators at the active site and the rate enhancement of enzyme-catalysed processes
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A theoretical study of the effect of a tetraalkylammonium counterion on the hydrogen bond strength in Z-hydrogen maleate
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Inversion versus retention of configuration for nucleophilic substitution at vinylic carbon
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Reactivity of alkyl versus silyl peroxides. The consequences of 1,2-silicon bridging on the epoxidation of alkenes with silyl hydroperoxides and bis(trialkylsilyl)peroxides
JOURNAL OF ORGANIC CHEMISTRY
A computational study-of the hydroxy-group directivity in the peroxyformicacid epoxidation of the chiral allylic alcohol (Z)-3-methyl-3-penten-2-ol:Control of threo diastereoselectivity through allylic strain and hydrogen bonding
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Influence of electrostatic effects on activation barriers in enzymatic reactions: Pyridoxal 5 '-phosphate-dependent decarboxylation of alpha-amino acids
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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
COMPUTATIONAL STUDY ON NATURE OF TRANSITION STRUCTURE FOR OXYGEN-TRANSFER FROM DIOXIRANE AND CARBONYLOXIDE
Journal of computational chemistry
AB-INITIO STUDY ON THE THERMOCHEMISTRY OF VINYL RADICAL AND CATION
Chemical physics letters
THE NATURE OF THE TRANSITION STRUCTURE FOR THE OXIDATION OF ALKANES WITH DIOXIRANES
Journal of the American Chemical Society
ON THE ORIGIN OF SUBSTRATE DIRECTING EFFECTS IN THE EPOXIDATION OF ALLYL ALCOHOLS WITH PEROXYFORMIC ACID
Journal of the American Chemical Society
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
HIGH-LEVEL COMPUTATIONAL STUDY OF THE STEREOELECTRONIC EFFECTS OF SUBSTITUENTS ON ALKENE EPOXIDATIONS WITH PEROXYFORMIC ACID
Journal of the American Chemical Society
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
PERFORMANCE OF THE B3LYP ECP DFT CALCULATIONS OF IRON-CONTAINING COMPOUNDS/
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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
ISODESMIC AND HOMODESMOTIC STABILIZATION ENERGIES OF [N]ANNULENES ANDTHEIR RELEVANCE TO AROMATICITY AND ANTIAROMATICITY - IS ABSOLUTE ANTIAROMATICITY POSSIBLE
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MECHANISM OF ACID-CATALYZED EPOXIDATION OF ALKENES WITH PEROXY ACIDS
Journal of organic chemistry
SINGLE-STEP AND MULTISTEP MECHANISMS OF AROMATIC NUCLEOPHILIC-SUBSTITUTION OF HALOBENZENES AND HALONITROBENZENES WITH HALIDE ANIONS - AB-INITIO COMPUTATIONAL STUDY
Journal of organic chemistry
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
METHYLENE-IODONIUM YLIDE - AN ISOMER OF DIIODOMETHANE
Chemical physics letters
AB-INITIO STUDY ON THE THERMOCHEMISTRY OF DIPHOSPHINE (P2H4) AND DIPHOSPHINE RADICAL-CATION (P2H4+.)
Chemical physics letters
THEORETICAL-MODEL FOR PYRUVOYL-DEPENDENT ENZYMATIC DECARBOXYLATION OFALPHA-AMINO-ACIDS
Journal of the American Chemical Society
NOVEL STRUCTURAL MODIFICATIONS ASSOCIATED WITH THE HIGHLY EFFICIENT INTERNAL-CONVERSION OF 2-(2'-HYDROXYPHENYL)BENZOTRIAZOLE ULTRAVIOLET STABILIZERS
Journal of the American Chemical Society
COMPUTATIONAL STUDY OF THE THERMOCHEMISTRY OF C5H5- WHICH C5H5+ ISOMER IS THE MOST STABLE( ISOMERS )
Journal of physical chemistry
THERMOCHEMISTRY OF IRON CHLORIDES AND THEIR POSITIVE AND NEGATIVE-IONS
Journal of physical chemistry
ELECTRONIC FACTORS INFLUENCING THE DECARBOXYLATION OF BETA-KETO ACIDS- A MODEL ENZYME STUDY
Journal of organic chemistry
THE ENERGETICS OF VALENCE ISOMERIZATION IN THE NORBORNADIENE-QUADRICYCLANE SYSTEM
Journal of organic chemistry
CATALYTIC EXTRACTION PROCESSING - AN ELEMENTAL RECYCLING TECHNOLOGY
Environmental science & technology
DENSITY-FUNCTIONAL THEORY DESCRIPTION OF EXCITED-STATE INTRAMOLECULARPROTON-TRANSFER
Chemical physics letters
THE PERFORMANCE OF B3-LYP DENSITY-FUNCTIONAL THEORY IN DESCRIBING S(N)2 REACTIONS AT SATURATED CARBON
Chemical physics letters
A REASSESSMENT OF THE BOND-DISSOCIATION ENERGIES OF PEROXIDES - AN AB-INITIO STUDY
Journal of the American Chemical Society
GAS-PHASE IDENTITY S(N)2 REACTIONS OF HALIDE ANIONS AND METHYL HALIDES WITH RETENTION OF CONFIGURATION
Journal of the American Chemical Society
KINETIC ISOTOPE EFFECTS AS A GUIDE TO TRANSITION-STATE GEOMETRIES FORTHE INTRAMOLECULAR COPE AND YLIDE ELIMINATION-REACTIONS - AN AB-INITIO MO STUDY
Journal of organic chemistry
THEORETICAL-MODEL FOR AN ALTERNATE MECHANISM FOR THE CYTOCHROME-P-450HYDROXYLATION OF QUADRICYCLANE
Journal of the American Chemical Society
RELATIVE NUCLEOPHILICITY - THE ROLE OF SOLVATION AND THERMODYNAMICS
Journal of the American Chemical Society
A MODEL FOR ADHESION-PRODUCING INTERACTIONS OF ZINC-OXIDE SURFACES WITH ALCOHOLS, AMINES, AND ALKENES
Journal of adhesion science and technology
A MODEL FOR THE FREE-RADICAL AND ELECTROPHILIC HYDROXYLATION OF BICYCLO[2.1.0]PENTANE
Journal of the American Chemical Society
SYNTHESIS OF (+ -)-FREDERICAMYCIN-A
Journal of the American Chemical Society
THE TRANSITION-STATE FOR THE HYDROXYLATION OF SATURATED-HYDROCARBONS WITH HYDROPEROXONIUM ION
Journal of the American Chemical Society
OXIDATION OF AMINES AND SULFIDES WITH HYDROGEN-PEROXIDE AND ALKYL HYDROGEN-PEROXIDE - THE NATURE OF THE OXYGEN-TRANSFER STEP
Journal of the American Chemical Society
INDUCTIVE VERSUS COULOMBIC EFFECTS ON THE BARRIERS TO OXYGEN-ATOM TRANSFER FROM ALKYL HYDROPEROXIDES - MODEL STUDIES ON 4-ALPHA-FLAVIN HYDROPEROXIDE
Journal of the American Chemical Society
TORSIONAL BARRIERS IN ALPHA-KETO AMIDES - MODEL STUDIES RELATED TO THE BINDING-SITE OF FK506
Journal of organic chemistry
A THEORETICAL-MODEL FOR THE ORIENTATION OF CARBENE INSERTION INTO SATURATED-HYDROCARBONS AND THE ORIGIN OF THE ACTIVATION BARRIER
Journal of the American Chemical Society
STRUCTURE AND REACTIVITY OF DIAMIDOIRON(III) HYDROPEROXIDE - THE MECHANISM OF OXYGEN-ATOM TRANSFER TO AMMONIA
Journal of the American Chemical Society
THEORETICAL-MODEL FOR ELECTROPHILIC OXYGEN-ATOM INSERTION INTO HYDROCARBONS
Journal of the American Chemical Society