Ion-Pair SN 2 Reaction of OH− and CH3 Cl: Activation Strain Analyses of Counterion and Solvent Effects

Effect of microsolvation on the OH − (H 2 O) n + CH 3 I rate constant. comparison of experiment and calculations for OH − (H 2 O) 2 + CH 3 I

(2017) Jing Xie et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

Asymmetric identity S N 2 transition states: Nucleophilic substitution at α-substituted carbon and silicon centers

(2017) Marcus V.J. Rocha et al.   INTERNATIONAL JOURNAL OF MASS SPECTROMETRY

ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations

(2017) Jalal Z. A. Laloo et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Variational Flooding Study of a SN2 Reaction

(2017) GiovanniMaria Piccini et al.   Journal of Physical Chemistry Letters

Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

(2016) Jalal Z. A. Laloo et al.   CHEMISTRY-A EUROPEAN JOURNAL

A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH− in aqueous solution

(2016) Jing Lv et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Rethinking the SN2 reaction

(2016) J. Xie et al.   SCIENCE

Chemical dynamics simulations of the monohydrated OH−(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment

(2015) Jing Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Origin of Enhanced Reactivity of a Microsolvated Nucleophile in Ion Pair SN2 Reactions: The Cases of Sodium p-Nitrophenoxide with Halomethanes in Acetone

(2015) Qiang-Gen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How RNA catalyzes cyclization

(2015) Zhensheng Zhong et al.   Nature Chemical Biology

Quantum chemical investigation of the origin of activation of SN2 type halogenation by oligo-ethylene glycol—ionic liquids

(2015) Sung-Sik Lee et al.   TETRAHEDRON

Revealing a double-inversion mechanism for the F−+CH3Cl SN2 reaction

(2015) István Szabó et al.   Nature Communications

The activation strain model and molecular orbital theory

(2015) Lando P. Wolters et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Identification of Atomic-Level Mechanisms for Gas-Phase X– + CH3Y SN2 Reactions by Combined Experiments and Simulations

(2014) Jing Xie et al.   ACCOUNTS OF CHEMICAL RESEARCH

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

(2014) Israel Fernández et al.   CHEMICAL SOCIETY REVIEWS

A General and Enantioselective Approach to Pentoses: A Rapid Synthesis of PSI-6130, the Nucleoside Core of Sofosbuvir

(2014) Manuel Peifer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

(2014) Lando P. Wolters et al.   ChemistryOpen

E-science infrastructures for molecular modeling and parametrization

(2014) Ning Shen et al.   Journal of Computational Science

Water assisted reaction mechanism of OH− with CCl4 in aqueous solution – Hybrid quantum mechanical and molecular mechanics investigation

(2013) Jie Chen et al.   CHEMICAL PHYSICS LETTERS

AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing

(2013) Shuai Liang et al.   Journal of Chemical Theory and Computation

Exit Channel Dynamics in a Micro-Hydrated SN2 Reaction of the Hydroxyl Anion

(2013) R. Otto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature Dependence of the OH– + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics

(2013) Jing Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Investigating the α-Effect in Gas-Phase SN2 Reactions of Microsolvated Anions

(2013) Ditte L. Thomsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stereoinversion of tertiary alcohols to tertiary-alkyl isonitriles and amines

(2013) Sergey V. Pronin et al.   NATURE

Selectivity and Mechanisms Driven by Reaction Dynamics: The Case of the Gas-Phase OH– + CH3ONO2 Reaction

(2012) Miguel A. F. de Souza et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH–in Water

(2011) Hongyun Yin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy

(2010) Marcel Swart et al.   Journal of Chemical Theory and Computation

Steric effects on alkyl cation affinities of maingroup-element hydrides

(2010) Juan M. Ruiz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical studies on identity SN2 reactions of lithium halide and methyl halide: A microhydration model

(2010) Shiyuan Zheng et al.   JOURNAL OF MOLECULAR MODELING

Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities

(2010) R. Joshua Mulder et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory

(2010) Eric J. Bylaska et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Direct Comparison of Reactivity and Mechanism in the Gas Phase and in Solution

(2010) John M. Garver et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Steric and Solvation Effects in Ionic SN2 Reactions

(2009) Xin Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Frontside versus Backside SN2 Substitution at Group 14 Atoms: Origin of Reaction Barriers and Reasons for Their Absence

(2008) A. Patrícia Bento et al.   Chemistry-An Asian Journal

Reaction Coordinates and the Transition-Vector Approximation to the IRC

(2008) Willem-Jan van Zeist et al.   Journal of Chemical Theory and Computation

Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

(2008) A. Patrícia Bento et al.   JOURNAL OF ORGANIC CHEMISTRY

Stepwise walden inversion in nucleophilic substitution at phosphorus

(2008) Marc A. van Bochove et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

(2007) Marc A. van Bochove et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Mechanism of Thiolate−Disulfide Interchange Reactions in Biochemistry

(2007) Robert D. Bach et al.   JOURNAL OF ORGANIC CHEMISTRY