Friedrich Matthias Bickelhaupt
Orcid: 0000-0003-4655-7747
According to our database1,
Friedrich Matthias Bickelhaupt
authored at least 33 papers
between 1995 and 2023.
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Bibliography
2023
J. Comput. Chem., February, 2023
Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis.
J. Comput. Chem., 2023
2021
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study.
J. Comput. Chem., 2021
2020
J. Chem. Inf. Model., 2020
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl.
J. Comput. Chem., 2020
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides.
J. Comput. Chem., 2020
2019
J. Comput. Chem., 2019
2018
Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.
J. Comput. Chem., 2018
2016
Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table.
J. Comput. Chem., 2016
2014
2013
Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding.
J. Comput. Chem., 2013
J. Comput. Chem., 2013
2012
J. Comput. Chem., 2012
2011
J. Comput. Chem., 2011
2010
Proceedings of the International Conference on Computational Science, 2010
2009
J. Comput. Methods Sci. Eng., 2009
Role of the variable active site residues in the function of thioredoxin family oxidoreductases.
J. Comput. Chem., 2009
2008
2007
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.
J. Comput. Chem., 2007
J. Comput. Chem., 2007
2006
Outer valence orbital response to proton positions in prototropic tautomers of adenine.
J. Comput. Methods Sci. Eng., 2006
Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation.
J. Comput. Chem., 2006
2005
Oxidative addition of the ethane C-C bond to Pd. An <i>ab initio</i> benchmark and DFT validation study.
J. Comput. Chem., 2005
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si).
J. Comput. Chem., 2005
2004
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis.
J. Comput. Chem., 2004
2001
1999
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts.
J. Comput. Chem., 1999
1995
Theoretical Investigation of the Relative Stabilites of XSSX and X<sub>2</sub>SS Isomers (X=F, C1, H, and CH<sub>3</sub>.
J. Comput. Chem., 1995