Author of the publication

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).

, , and . J. Comput. Chem., 26 (14): 1497-1504 (2005)

Please choose a person to relate this publication to

To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

 

Other publications of authors with the same name

Cover Image., , , and . J. Comput. Chem., 42 (10): C1 (2021)Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl., , , , , and . J. Comput. Chem., 41 (4): 317-327 (2020)Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory., , , , , and . J. Comput. Chem., 39 (32): 2690-2696 (2018)Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts.. J. Comput. Chem., 20 (1): 114-128 (1999)Switching between OPTX and PBE exchange functionals., , and . J. Comput. Methods Sci. Eng., 9 (1-2): 69-77 (2009)Chemistry with ADF., , , , , , and . J. Comput. Chem., 22 (9): 931-967 (2001)Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation., , and . J. Comput. Chem., 27 (13): 1486-1493 (2006)Corrigendum: Inter- and intramolecular dispersion interactions., , and . J. Comput. Chem., 34 (27): 2401-2402 (2013)Controlling the oxidative addition of aryl halides to Au(I)., , and . J. Comput. Chem., 35 (29): 2140-2145 (2014)Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis., , , and . J. Comput. Chem., 25 (2): 189-210 (2004)