(Q61780726)

https://api.crossref.org/works/10.1016%2FS1387-3806%2801%2900575-9

7 January 2021

Fourier transform ion cyclotron resonance mass spectrometry: a primer

1 reference

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7 January 2021

Gas-Phase Non-Identity S N 2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study

1 reference

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7 January 2021

Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y-+ CH3X → CH3Y + X-(X,Y = F,Cl,Br). Validation of Hybrid DFT Methods

1 reference

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7 January 2021

A single transition state serves two mechanisms: an ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides

1 reference

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7 January 2021

A Systematic Study of the Reactions of OH-with Chlorinated Methanes. 1. Benchmark Studies of the Gas-Phase Reactions

1 reference

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7 January 2021

Mass spectrometric studies of organic ion/molecule reactions

1 reference

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7 January 2021

Chemical and Electrochemical Electron-Transfer Theory

1 reference

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7 January 2021

Intrinsic Barriers in Identity SN2 Reactions and the Periodic Table

1 reference

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7 January 2021

A six-body potential energy surface for the SN2 reaction Cl-(g) + CH3Cl(g) and a variational transition-state-theory calculation of the rate constant

1 reference

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7 January 2021

Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

1 reference

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7 January 2021

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

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7 January 2021

Structural Distortion of CH3I in an Ion-Dipole Precursor Complex

1 reference

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7 January 2021

Temperature dependence of the kinetic isotope effect for a gas-phase SN2 reaction: Cl- + CH3Br

1 reference

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7 January 2021

Nonenzymatic and enzymatic hydrolysis of alkyl halides: a theoretical study of the SN2 reactions of acetate and hydroxide ions with alkyl chlorides.

1 reference

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7 January 2021

Computational Comparison of S(N)()2 Substitution Reactions of CHX(*-)() and CH(2)()X(-)() with CH(3)()X (X = Cl, Br). Do Open-Shell and Closed-Shell Anions React Differently?

1 reference

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7 January 2021

The theory of reactions involving proton transfers

1 reference

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7 January 2021

Inertia and driving force of chemical reactions

1 reference

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7 January 2021

Towards standard methods for benchmark quality ab initio thermochemistry—W1 and W2 theory

1 reference

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7 January 2021

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

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7 January 2021

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

1 reference

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7 January 2021

Density-functional thermochemistry. III. The role of exact exchange

1 reference

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7 January 2021

Solvent and secondary kinetic isotope effects for the microhydrated SN2 reaction of Cl-(H2O)n with CH3Cl

1 reference

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7 January 2021

Use of an improved ion–solvent potential‐energy function to calculate the reaction rate and α‐deuterium and microsolvation kinetic isotope effects for the gas‐phase SN2 reaction of Cl−(H2O) with CH3Cl

1 reference

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7 January 2021

Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated ab Initio Predictions against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride

1 reference

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7 January 2021

Deuterium Kinetic Isotope Effects and Their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y .fwdarw. CH3X + Y- (X, Y = Cl, Br, I)

1 reference

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7 January 2021

Secondary H/D isotope effects and transition state looseness in nonidentity methyl transfer reactions. Implications for the concept of enzymic catalysis via transition state compression

1 reference

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7 January 2021

A Theoretical Study of the Relationship between Secondary .alpha.-Deuterium Kinetic Isotope Effects and the Structure of SN2 Transition States

1 reference

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7 January 2021

Gas-phase ionic reactions: dynamics and mechanism of nucleophilic displacements

1 reference

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7 January 2021

Valence Bond Diagrams and Chemical Reactivity

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7 January 2021

Covalent, ionic and resonating single bonds

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7 January 2021

Transition-state electronic structures in SN2 reactions

1 reference

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7 January 2021

Charge development at the transition state: a second-order Moeller-Plesset perturbation study of gas-phase SN2 reactions

1 reference

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7 January 2021

An ab initio study of model SN2 reactions with inclusion of electron correlation effects through second-order Moeller-Plesset perturbation calculations

1 reference

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7 January 2021

Calculation of Steric Hindrance

1 reference

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7 January 2021

Intrinsic barriers of some model SN2 reactions: second-order Moeller-Plesset perturbation calculations

1 reference

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7 January 2021

Current Status of Transition-State Theory

1 reference

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7 January 2021

Simulations of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution

1 reference

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7 January 2021

Trajectory studies of S(N)2 nucleophilic substitution. 8. Central barrier dynamics for gas phase Cl(-) + CH(3)Cl

1 reference

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7 January 2021

Quantum Theory of Chemical Reaction Dynamics

1 reference

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7 January 2021

Unified Approach for Molecular Dynamics and Density-Functional Theory

1 reference

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7 January 2021

The nature of the hydrated excess proton in water

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7 January 2021

Autoionization in liquid water

1 reference

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7 January 2021

Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method

1 reference

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7 January 2021

An ab initio MO study on the hydrolysis of methyl chloride

1 reference

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7 January 2021

Effect of nonequilibrium solvation on chemical reaction rates. Variational transition-state-theory studies of the microsolvated reaction Cl-(H2O)n + CH3Cl

1 reference

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7 January 2021

Salt Effects and Ion Pairs in Solvolysis and Related Reactions. III.1 Common Ion Rate Depression and Exchange of Anions during Acetolysis

1 reference

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7 January 2021

How persistent is cyclopropyl upon nucleophilic substitution, and is frontside displacement possible? A model study

1 reference

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7 January 2021

A primer for the Bema Hapothle. An empirical approach to the characterization of changing transition-state structures

1 reference

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7 January 2021

The direct observation of energy release in carbonium ion rearrangements

1 reference

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7 January 2021

Experimental evidence for the existence of gaseous cyclobutyl cation

1 reference

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7 January 2021

Mechanism for Nucleophilic Substitution and Elimination Reactions at Tertiary Carbon in Largely Aqueous Solutions: Lifetime of a Simple Tertiary Carbocation

1 reference

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7 January 2021

My Search for Carbocations and Their Role in Chemistry(Nobel Lecture)

1 reference

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7 January 2021

100 years of carbocations and their significance in chemistry

1 reference

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7 January 2021

Troposelective substitutions in microsolvated systems

1 reference

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7 January 2021