Theoretical Investigation of the Relative Stabilites of XSSX and X2SS Isomers (X=F, C1, H, and CH3. - Friedrich Matthias Bickelhaupt; Miquel Solà; Paul von Ragué Schleyer (J. Comput. Chem., 1995)

Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts. - Friedrich Matthias Bickelhaupt (J. Comput. Chem., 1999)

Chemistry with ADF. - G. te Velde; Friedrich Matthias Bickelhaupt; Evert Jan Baerends; Célia Fonseca Guerra; Stan J. A. van Gisbergen; Jaap G. Snijders; Tom Ziegler (J. Comput. Chem., 2001)

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. - Célia Fonseca Guerra; Jan-Willem Handgraaf; Evert Jan Baerends; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2004)

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). - A. Patrícia Bento; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2005)

Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study. - G. Theodoor De Jong; Daan P. Geerke; Axel Diefenbach; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2005)

Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation. - Marcel Swart; Ernst Rösler; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2006)

Outer valence orbital response to proton positions in prototropic tautomers of adenine. - Saumitra Saha; Feng Wang 005; Célia Fonseca Guerra; Friedrich Matthias Bickelhaupt (J. Comput. Methods Sci. Eng., 2006)

Covalent versus ionic bonding in alkalimetal fluoride oligomers. - Friedrich Matthias Bickelhaupt; Miquel Solà; Célia Fonseca Guerra (J. Comput. Chem., 2007)

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2007)

QUILD: QUantum-regions interconnected by local descriptions. - Marcel Swart; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2008)

PyFrag - Streamlining your reaction path analysis. - Willem-Jan Van Zeist; Célia Fonseca Guerra; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2008)

A chemist's guide to valence bond theory. - Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2009)

Role of the variable active site residues in the function of thioredoxin family oxidoreductases. - Alexandra T. P. Carvalho; Pedro Alexandrino Fernandes; Marcel Swart; Joost N. P. Van Stralen; Friedrich Matthias Bickelhaupt; Maria João Ramos (J. Comput. Chem., 2009)

Switching between OPTX and PBE exchange functionals. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Methods Sci. Eng., 2009)

Stacked DNA-base quartets: Structure, chemistry and computational intricacies. - Friedrich Matthias Bickelhaupt (ICCS, 2010)

Steric effects on alkyl cation affinities of maingroup-element hydrides. - Juan M. Ruiz; R. Joshua Mulder; Célia Fonseca Guerra; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2011)

Inter- and intramolecular dispersion interactions. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2011)

Alder-ene reaction: Aromaticity and activation-strain analysis. - Israel Fernández; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2012)

Corrigendum: Inter- and intramolecular dispersion interactions. - Marcel Swart; Miquel Solà; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2013)

Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding. - Halina Szatylowicz; Tadeusz Marek Krygowski; Célia Fonseca Guerra; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2013)

Origin of the "endo rule" in Diels-Alder reactions. - Israel Fernández; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2014)

Controlling the oxidative addition of aryl halides to Au(I). - Israel Fernández; Lando P. Wolters; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2014)

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. - R. Joshua Mulder; Célia Fonseca Guerra; J. Chris Slootweg; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2016)

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. - Ayush K. Narsaria; Jordi Poater; Célia Fonseca Guerra; Andreas W. Ehlers; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2018)

PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. - Xiaobo Sun; Thomas M. Soini; Jordi Poater; Trevor A. Hamlin; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2019)

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. - Ayush K. Narsaria; Julian D. Ruijter; Trevor A. Hamlin; Andreas W. Ehlers; Célia Fonseca Guerra; Koop Lammertsma; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2020)

Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl. - Nandini Savoo; Jalal Z. A. Laloo; Lydia Rhyman; Ponnadurai Ramasami; Friedrich Matthias Bickelhaupt; Jordi Poater (J. Comput. Chem., 2020)

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. - Enrico Margiotta; Stephanie C. C. van der Lubbe; Lucas de Azevedo Santos; Gábor Paragi; Stefano Moro; Friedrich Matthias Bickelhaupt; Célia Fonseca Guerra (J. Chem. Inf. Model., 2020)

Cover Image. - Lucas de Azevedo Santos; Teodorico C. Ramalho; Trevor A. Hamlin; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2021)

Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study. - Lucas de Azevedo Santos; Teodorico C. Ramalho; Trevor A. Hamlin; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2021)

Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis. - Celine Nieuwland; Pascal Vermeeren; Friedrich Matthias Bickelhaupt; Célia Fonseca Guerra (J. Comput. Chem., 2023)

Rational design of iron catalysts for C-X bond activation. - Xiaobo Sun; Thomas Hansen; Jordi Poater; Trevor A. Hamlin; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2023)