Friedrich Matthias Bickelhaupt

33 papers Misc 1Journal 32

Year	Rank	Type	Title / Venue / Authors
2023	J	`jnl`	Rational design of iron catalysts for C-X bond activation. J. Comput. Chem. Xiaobo Sun, Thomas Hansen, Jordi Poater, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt
2023	J	`jnl`	Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis. J. Comput. Chem. Celine Nieuwland, Pascal Vermeeren, Friedrich Matthias Bickelhaupt, Célia Fonseca Guerra
2021	J	`jnl`	Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study. J. Comput. Chem. Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt
2021	J	`jnl`	Cover Image. J. Comput. Chem. Lucas de Azevedo Santos, Teodorico C. Ramalho, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt
2020	J	`jnl`	Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of and CH3Cl. J. Comput. Chem. Nandini Savoo, Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, Friedrich Matthias Bickelhaupt, Jordi Poater
2020	J	`jnl`	Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. J. Chem. Inf. Model. Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, Friedrich Matthias Bickelhaupt, Célia Fonseca Guerra
2020	J	`jnl`	Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. J. Comput. Chem. Ayush K. Narsaria, Julian D. Ruijter, Trevor A. Hamlin, Andreas W. Ehlers, Célia Fonseca Guerra, Koop Lammertsma, Friedrich Matthias Bickelhaupt
2019	J	`jnl`	PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. J. Comput. Chem. Xiaobo Sun, Thomas M. Soini, Jordi Poater, Trevor A. Hamlin, Friedrich Matthias Bickelhaupt
2018	J	`jnl`	Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. J. Comput. Chem. Ayush K. Narsaria, Jordi Poater, Célia Fonseca Guerra, Andreas W. Ehlers, Koop Lammertsma, Friedrich Matthias Bickelhaupt
2016	J	`jnl`	Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. J. Comput. Chem. R. Joshua Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma, Friedrich Matthias Bickelhaupt
2014	J	`jnl`	Controlling the oxidative addition of aryl halides to Au(I). J. Comput. Chem. Israel Fernández, Lando P. Wolters, Friedrich Matthias Bickelhaupt
2014	J	`jnl`	Origin of the "endo rule" in Diels-Alder reactions. J. Comput. Chem. Israel Fernández, Friedrich Matthias Bickelhaupt
2013	J	`jnl`	Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding. J. Comput. Chem. Halina Szatylowicz, Tadeusz Marek Krygowski, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt
2013	J	`jnl`	Corrigendum: Inter- and intramolecular dispersion interactions. J. Comput. Chem. Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2012	J	`jnl`	Alder-ene reaction: Aromaticity and activation-strain analysis. J. Comput. Chem. Israel Fernández, Friedrich Matthias Bickelhaupt
2011	J	`jnl`	Inter- and intramolecular dispersion interactions. J. Comput. Chem. Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2011	J	`jnl`	Steric effects on alkyl cation affinities of maingroup-element hydrides. J. Comput. Chem. Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt
2010	Misc	`conf`	Stacked DNA-base quartets: Structure, chemistry and computational intricacies. ICCS Friedrich Matthias Bickelhaupt
2009	J	`jnl`	A chemist's guide to valence bond theory. J. Comput. Chem. Friedrich Matthias Bickelhaupt
2009	J	`jnl`	Role of the variable active site residues in the function of thioredoxin family oxidoreductases. J. Comput. Chem. Alexandra T. P. Carvalho, Pedro Alexandrino Fernandes, Marcel Swart, Joost N. P. Van Stralen, Friedrich Matthias Bickelhaupt, Maria João Ramos
2009	J	`jnl`	Switching between OPTX and PBE exchange functionals. J. Comput. Methods Sci. Eng. Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2008	J	`jnl`	PyFrag - Streamlining your reaction path analysis. J. Comput. Chem. Willem-Jan Van Zeist, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt
2008	J	`jnl`	QUILD: QUantum-regions interconnected by local descriptions. J. Comput. Chem. Marcel Swart, Friedrich Matthias Bickelhaupt
2007	J	`jnl`	Covalent J. Comput. Chem. Friedrich Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
2007	J	`jnl`	Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods. J. Comput. Chem. Marcel Swart, Miquel Solà, Friedrich Matthias Bickelhaupt
2006	J	`jnl`	Outer valence orbital response to proton positions in prototropic tautomers of adenine. J. Comput. Methods Sci. Eng. Saumitra Saha, Feng Wang, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt
2006	J	`jnl`	Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation. J. Comput. Chem. Marcel Swart, Ernst Rösler, Friedrich Matthias Bickelhaupt
2005	J	`jnl`	Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). J. Comput. Chem. A. Patrícia Bento, Miquel Solà, Friedrich Matthias Bickelhaupt
2005	J	`jnl`	Oxidative addition of the ethane C-C bond to Pd. An J. Comput. Chem. G. Theodoor De Jong, Daan P. Geerke, Axel Diefenbach, Miquel Solà, Friedrich Matthias Bickelhaupt
2004	J	`jnl`	Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. J. Comput. Chem. Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, Friedrich Matthias Bickelhaupt
2001	J	`jnl`	Chemistry with ADF. J. Comput. Chem. G. te Velde, Friedrich Matthias Bickelhaupt, Evert Jan Baerends, Célia Fonseca Guerra, Stan J. A. van Gisbergen, Jaap G. Snijders, Tom Ziegler
1999	J	`jnl`	Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts. J. Comput. Chem. Friedrich Matthias Bickelhaupt
1995	J	`jnl`	Theoretical Investigation of the Relative Stabilites of XSSX and X J. Comput. Chem. Friedrich Matthias Bickelhaupt, Miquel Solà, Paul von Ragué Schleyer