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Chemistry (Weinheim an Der Bergstrasse, Germany)|July 22, 2017
The Unusual Role of Aromatic Solvent in Single-Site AluminumI Chemistry: Insights from TheoryShailja Jain, Kumar Vanka
The Journal of Physical Chemistry. A|September 8, 2020
The Effect of Solvent-Substrate Noncovalent Interactions on the Diastereoselectivity in the Intramolecular Carbonyl-Ene and the Staudinger [2 + 2] Cycloaddition ReactionsShailja Jain, Kumar Vanka
Inorganic Chemistry|May 20, 2026
Effect of Salt Additives on Dinitrogen Activation Mediated by Boron-Based Compounds: Insights from TheoryShailja Jain, Johannes Kästner
Physical Chemistry Chemical Physics : PCCP|June 22, 2019
Can the solvent enhance the rate of chemical reactions through C-H/π interactions? insights from theoryShailja Jain, Kumar Vanka
The Journal of Physical Chemistry. B|September 5, 2009
Theoretical characterization of substrate access/exit channels in the human cytochrome P450 3A4 enzyme: involvement of phenylalanine residues in the gating mechanismDan Fishelovitch, Sason Shaik, Haim J Wolfson, et al.
The Journal of Physical Chemistry. A|July 4, 2009
Effects of substrate, protein environment, and proximal ligand mutation on compound I and compound 0 of chloroperoxidaseWenzhen Lai, Hui Chen, Kyung-Bin Cho, et al.
Journal of the American Chemical Society|May 6, 2020
Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM CalculationsKshatresh Dutta Dubey, Thijs Stuyver, Surajit Kalita, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|July 29, 2006
Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond studyLingchun Song, Wei Wu, Philippe C Hiberty, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|March 27, 2009
Oxidation of tertiary amines by cytochrome p450-kinetic isotope effect as a spin-state reactivity probeChunsen Li, Wei Wu, Kyung-Bin Cho, et al.
The Journal of Physical Chemistry Letters|August 18, 2015
Investigating Superoxide Transfer through a μ-1,2-O2 Bridge between Nonheme Ni(III)-Peroxo and Mn(II) Species by DFT Methods to Bridge Theoretical and Experimental ViewsKyung-Bin Cho, Jaeheung Cho, Sason Shaik, et al.
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