F. Matthias Bickelhaupt

Publication Activity (10 Years)

Years Active: 1995-2021
Publications (10 Years): 8

Top Topics

Rule Generation

Essential Proteins

Quantitative Structure Activity

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, F. Matthias Bickelhaupt
Cover Image. J. Comput. Chem. 42 (10) (2021)
Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, F. Matthias Bickelhaupt
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study. J. Comput. Chem. 42 (10) (2021)
Ayush K. Narsaria, Julian D. Ruijter, Trevor A. Hamlin, Andreas W. Ehlers, Célia Fonseca Guerra, Koop Lammertsma, F. Matthias Bickelhaupt
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. J. Comput. Chem. 41 (15) (2020)
Nandini Savoo, Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, F. Matthias Bickelhaupt, Jordi Poater
Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl. J. Comput. Chem. 41 (4) (2020)
Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, F. Matthias Bickelhaupt, Célia Fonseca Guerra
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. J. Chem. Inf. Model. 60 (3) (2020)
Xiaobo Sun, Thomas M. Soini, Jordi Poater, Trevor A. Hamlin, F. Matthias Bickelhaupt
PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. J. Comput. Chem. 40 (25) (2019)
Ayush K. Narsaria, Jordi Poater, Célia Fonseca Guerra, Andreas W. Ehlers, Koop Lammertsma, F. Matthias Bickelhaupt
Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. J. Comput. Chem. 39 (32) (2018)
R. Joshua Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma, F. Matthias Bickelhaupt
Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. J. Comput. Chem. 37 (2) (2016)
Israel Fernández, Lando P. Wolters, F. Matthias Bickelhaupt
Controlling the oxidative addition of aryl halides to Au(I). J. Comput. Chem. 35 (29) (2014)
Israel Fernández, F. Matthias Bickelhaupt
Origin of the "endo rule" in Diels-Alder reactions. J. Comput. Chem. 35 (5) (2014)
Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Corrigendum: Inter- and intramolecular dispersion interactions. J. Comput. Chem. 34 (27) (2013)
Halina Szatylowicz, Tadeusz Marek Krygowski, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding. J. Comput. Chem. 34 (8) (2013)
Israel Fernández, F. Matthias Bickelhaupt
Alder-ene reaction: Aromaticity and activation-strain analysis. J. Comput. Chem. 33 (5) (2012)
Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Steric effects on alkyl cation affinities of maingroup-element hydrides. J. Comput. Chem. 32 (4) (2011)
Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Inter- and intramolecular dispersion interactions. J. Comput. Chem. 32 (6) (2011)
F. Matthias Bickelhaupt
Stacked DNA-base quartets: Structure, chemistry and computational intricacies. ICCS (1) (2010)
Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Marcel Swart, Joost N. P. Van Stralen, F. Matthias Bickelhaupt, Maria João Ramos
Role of the variable active site residues in the function of thioredoxin family oxidoreductases. J. Comput. Chem. 30 (5) (2009)
F. Matthias Bickelhaupt
A chemist's guide to valence bond theory. J. Comput. Chem. 30 (16) (2009)
Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals. J. Comput. Methods Sci. Eng. 9 (1-2) (2009)
Marcel Swart, F. Matthias Bickelhaupt
QUILD: QUantum-regions interconnected by local descriptions. J. Comput. Chem. 29 (5) (2008)
Willem-Jan Van Zeist, Célia Fonseca Guerra, F. Matthias Bickelhaupt
PyFrag - Streamlining your reaction path analysis. J. Comput. Chem. 29 (2) (2008)
F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
ionic bonding in alkalimetal fluoride oligomers. J. Comput. Chem. 28 (1) (2007)
Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods. J. Comput. Chem. 28 (9) (2007)
Saumitra Saha, Feng Wang, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Outer valence orbital response to proton positions in prototropic tautomers of adenine. J. Comput. Methods Sci. Eng. 6 (5-6) (2006)
Marcel Swart, Ernst Rösler, F. Matthias Bickelhaupt
Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation. J. Comput. Chem. 27 (13) (2006)
A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). J. Comput. Chem. 26 (14) (2005)
G. Theodoor De Jong, Daan P. Geerke, Axel Diefenbach, Miquel Solà, F. Matthias Bickelhaupt
benchmark and DFT validation study. J. Comput. Chem. 26 (10) (2005)
Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, F. Matthias Bickelhaupt
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. J. Comput. Chem. 25 (2) (2004)
G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends, Célia Fonseca Guerra, Stan J. A. van Gisbergen, Jaap G. Snijders, T. Ziegler
Chemistry with ADF. J. Comput. Chem. 22 (9) (2001)
F. Matthias Bickelhaupt
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts. J. Comput. Chem. 20 (1) (1999)
F. Matthias Bickelhaupt, Miquel Solà, Paul von Ragué Schleyer
. J. Comput. Chem. 16 (4) (1995)