Articles citing this paper
Semi-empirical calculation of rates of SN2 Finkelstein reactions in solution by a quasi-thermodynamic cycle
DJ McLennan
31(9) pp.1897 - 1909
27 articles found in Crossref database.
Metal Ion Catalysis in Nucleophilic Displacement Reactions of 2-Pyridyl X-Substituted Benzoates with Potassium Ethoxide in Anhydrous Ethanol
Lee Jae-In,
Kang Ji-Sun,
Im Li-Ra, Um Ik-Hwan
Bulletin of the Korean Chemical Society. 2010 31(12). p.3543
Computer Simulations of Organic Reactions in Solutiona
JORGENSEN WILLIAM L.,
CHANDRASEKHAR JAYARAMAN,
BUCKNER J. KATHLEEN, MADURA JEFFRY D.
Annals of the New York Academy of Sciences. 1986 482(1). p.198
Zwitterionic Bergman cyclization triggered polymerization gives access to metal-graphene nanoribbons using a boron metal couple
Vidhani Dinesh V.,
Ubeda Rosemary,
Sautie Thalia,
Vidhani Diana, Mariappan Manoharan
Communications Chemistry. 2023 6(1).
Elementary S N 2 reaction revisited. Effects of solvent and alkyl chain length on kinetics of halogen exchange in haloalkanes elucidated by Empirical Valence Bond simulation
Jug Urška,
Pregeljc Domen,
Mavri Janez,
Vianello Robert, Stare Jernej
Computational and Theoretical Chemistry. 2017 1116 p.96
Nucleophilic aromatic substitution; kinetics of fluorine-18 substitution reactions in polyfluorobenzenes. Isotopic exchange between 18F− and polyfluorobenzenes in dimethylsulfoxide. A kinetic study
Cacace F.,
Speranza M.,
Wolf A.P., Macgregor R.R.
Journal of Fluorine Chemistry. 1982 21(2). p.145
Potential surfaces of chemical reactions in solution by the dielectric continuum method
Sato H., Kato S.
Journal of Molecular Structure. 1994 310 p.67
Computational Organic Chemistry (2014)
Molecular dynamics of a model S
N2 reaction in water
Bergsma John P.,
Gertner Bradley J.,
Wilson Kent R., Hynes James T.
The Journal of Chemical Physics. 1987 86(3). p.1356
Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method
Higashi Masahiro, Truhlar Donald G.
Journal of Chemical Theory and Computation. 2008 4(5). p.790
Progress in Physical Organic Chemistry (1985)
Determination of free energy profiles by repository based adaptive umbrella sampling: Bridging nonequilibrium and quasiequilibrium simulations
Zheng Han, Zhang Yingkai
The Journal of Chemical Physics. 2008 128(20).
RISM-SCF study for the rate constant of SN2 reaction CH3Cl+Cl− in aqueous solution
Ohmiya Kazuhiro, Kato Shigeki
Chemical Physics Letters. 2001 348(1-2). p.75
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface
Hu Hao,
Lu Zhenyu,
Parks Jerry M.,
Burger Steven K., Yang Weitao
The Journal of Chemical Physics. 2008 128(3).
Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Theory
Higashi Masahiro, Truhlar Donald G.
Journal of Chemical Theory and Computation. 2008 4(7). p.1032
Advances in Chemical Physics (1988)
Critical Assessment of Data-Driven versus Heuristic Reaction Coordinates in Solution Chemistry
Magrino Théo,
Huet Léon,
Saitta A. Marco, Pietrucci Fabio
The Journal of Physical Chemistry A. 2022 126(47). p.8887
Increasing the time step with mass scaling in Born‐Oppenheimer ab initio QM/MM molecular dynamics simulations
Zheng Han,
Wang Shenglong, Zhang Yingkai
Journal of Computational Chemistry. 2009 30(16). p.2706
Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers
Casanova David,
Gusarov Sergey,
Kovalenko Andriy, Ziegler Tom
Journal of Chemical Theory and Computation. 2007 3(2). p.458
The Geometrical Nature of Transition State Variation
Harris J. Milton, Paul J. Lawrence
Israel Journal of Chemistry. 1985 26(4). p.325
On the displacement reactions of organic substances in water
Scott J MW
Canadian Journal of Chemistry. 2005 83(9). p.1667
Steric Retardation of SN2 Reactions in the Gas Phase and Solution
Vayner Grigoriy,
Houk K. N.,
Jorgensen William L., Brauman John I.
Journal of the American Chemical Society. 2004 126(29). p.9054
On the activation free energy of the Cl− + CH3Cl SN2 reaction in solution
Mathis Jeffery R.,
Bianco Roberto, Hynes James T.
Journal of Molecular Liquids. 1994 61(1-3). p.81
QM/MM Calculations for the Cl– + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory
Tirado-Rives Julian, Jorgensen William L.
The Journal of Physical Chemistry A. 2019 123(27). p.5713
A Coupled Reference Interaction Site Model/Molecular Dynamics Study of the Potential of Mean Force Curve of the SN2 Cl- + CH3Cl Reaction in Water
Freedman Holly, Truong Thanh N.
The Journal of Physical Chemistry B. 2005 109(10). p.4726
Reviews in Computational Chemistry (1995)
Relative Gibbs Energies in Solution through Continuum Models: Effect of the Loss of Translational Degrees of Freedom in Bimolecular Reactions on Gibbs Energy Barriers
Ardura Diego,
López Ramón, Sordo Tomás L.
The Journal of Physical Chemistry B. 2005 109(49). p.23618
Potential surfaces of chemical reactions in solution by the dielectric continuum method
Sato H., Kato S.
Journal of Molecular Structure: THEOCHEM. 1994 310 p.67
