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Friedrich Matthias Bickelhaupt
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2020 – today
- 2023
- [j32]Xiaobo Sun
, Thomas Hansen
, Jordi Poater
, Trevor A. Hamlin
, Friedrich Matthias Bickelhaupt
:
Rational design of iron catalysts for C-X bond activation. J. Comput. Chem. 44(4): 495-505 (2023) - [j31]Celine Nieuwland
, Pascal Vermeeren
, Friedrich Matthias Bickelhaupt
, Célia Fonseca Guerra
:
Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis. J. Comput. Chem. 44(27): 2108-2119 (2023) - 2021
- [j30]Lucas de Azevedo Santos
, Teodorico C. Ramalho
, Trevor A. Hamlin
, Friedrich Matthias Bickelhaupt
:
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study. J. Comput. Chem. 42(10): 688-698 (2021) - [j29]Lucas de Azevedo Santos
, Teodorico C. Ramalho
, Trevor A. Hamlin
, Friedrich Matthias Bickelhaupt
:
Cover Image. J. Comput. Chem. 42(10): C1 (2021) - 2020
- [j28]Nandini Savoo
, Jalal Z. A. Laloo
, Lydia Rhyman
, Ponnadurai Ramasami
, Friedrich 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): 317-327 (2020) - [j27]Ayush K. Narsaria
, Julian D. Ruijter, Trevor A. Hamlin
, Andreas W. Ehlers, Célia Fonseca Guerra
, Koop Lammertsma
, Friedrich Matthias Bickelhaupt
:
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. J. Comput. Chem. 41(15): 1448-1455 (2020) - [j26]Enrico Margiotta
, Stephanie C. C. van der Lubbe
, Lucas de Azevedo Santos
, Gábor Paragi, Stefano Moro
, Friedrich Matthias Bickelhaupt
, Célia Fonseca Guerra
:
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. J. Chem. Inf. Model. 60(3): 1317-1328 (2020)
2010 – 2019
- 2019
- [j25]Xiaobo Sun
, Thomas M. Soini
, Jordi Poater
, Trevor A. Hamlin
, Friedrich Matthias Bickelhaupt
:
PyFrag 2019 - Automating the exploration and analysis of reaction mechanisms. J. Comput. Chem. 40(25): 2227-2233 (2019) - 2018
- [j24]Ayush K. Narsaria
, Jordi Poater
, Célia Fonseca Guerra
, Andreas W. Ehlers, Koop Lammertsma
, Friedrich 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): 2690-2696 (2018) - 2016
- [j23]R. Joshua Mulder, Célia Fonseca Guerra
, J. Chris Slootweg, Koop Lammertsma, Friedrich Matthias Bickelhaupt
:
Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. J. Comput. Chem. 37(2): 304-313 (2016) - 2014
- [j22]Israel Fernández
, Friedrich Matthias Bickelhaupt
:
Origin of the "endo rule" in Diels-Alder reactions. J. Comput. Chem. 35(5): 371-376 (2014) - [j21]Israel Fernández
, Lando P. Wolters
, Friedrich Matthias Bickelhaupt
:
Controlling the oxidative addition of aryl halides to Au(I). J. Comput. Chem. 35(29): 2140-2145 (2014) - 2013
- [j20]Halina Szatylowicz
, Tadeusz Marek Krygowski, Célia Fonseca Guerra
, Friedrich 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): 696-705 (2013) - [j19]Marcel Swart
, Miquel Solà
, Friedrich Matthias Bickelhaupt
:
Corrigendum: Inter- and intramolecular dispersion interactions. J. Comput. Chem. 34(27): 2401-2402 (2013) - 2012
- [j18]Israel Fernández
, Friedrich Matthias Bickelhaupt
:
Alder-ene reaction: Aromaticity and activation-strain analysis. J. Comput. Chem. 33(5): 509-516 (2012) - 2011
- [j17]Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra
, Friedrich Matthias Bickelhaupt
:
Steric effects on alkyl cation affinities of maingroup-element hydrides. J. Comput. Chem. 32(4): 681-688 (2011) - [j16]Marcel Swart
, Miquel Solà
, Friedrich Matthias Bickelhaupt
:
Inter- and intramolecular dispersion interactions. J. Comput. Chem. 32(6): 1117-1127 (2011) - 2010
- [c1]Friedrich Matthias Bickelhaupt
:
Stacked DNA-base quartets: Structure, chemistry and computational intricacies. ICCS 2010: 1147-1148
2000 – 2009
- 2009
- [j15]Alexandra T. P. Carvalho
, Pedro Alexandrino Fernandes, Marcel Swart
, Joost N. P. Van Stralen, Friedrich Matthias Bickelhaupt
, Maria João Ramos
:
Role of the variable active site residues in the function of thioredoxin family oxidoreductases. J. Comput. Chem. 30(5): 710-724 (2009) - [j14]Friedrich Matthias Bickelhaupt:
A chemist's guide to valence bond theory. J. Comput. Chem. 30(16): 2784 (2009) - [j13]Marcel Swart
, Miquel Solà, Friedrich Matthias Bickelhaupt
:
Switching between OPTX and PBE exchange functionals. J. Comput. Methods Sci. Eng. 9(1-2): 69-77 (2009) - 2008
- [j12]Willem-Jan Van Zeist, Célia Fonseca Guerra
, Friedrich Matthias Bickelhaupt
:
PyFrag - Streamlining your reaction path analysis. J. Comput. Chem. 29(2): 312-315 (2008) - [j11]Marcel Swart
, Friedrich Matthias Bickelhaupt
:
QUILD: QUantum-regions interconnected by local descriptions. J. Comput. Chem. 29(5): 724-734 (2008) - 2007
- [j10]Friedrich Matthias Bickelhaupt
, Miquel Solà
, Célia Fonseca Guerra
:
Covalent versus ionic bonding in alkalimetal fluoride oligomers. J. Comput. Chem. 28(1): 238-250 (2007) - [j9]Marcel Swart
, Miquel Solà
, Friedrich Matthias Bickelhaupt
:
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods. J. Comput. Chem. 28(9): 1551-1560 (2007) - 2006
- [j8]Marcel Swart
, Ernst Rösler, Friedrich 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): 1486-1493 (2006) - [j7]Saumitra Saha, Feng Wang, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt
:
Outer valence orbital response to proton positions in prototropic tautomers of adenine. J. Comput. Methods Sci. Eng. 6(5-6): 251-267 (2006) - 2005
- [j6]G. Theodoor De Jong, Daan P. Geerke
, Axel Diefenbach, Miquel Solà
, Friedrich Matthias Bickelhaupt
:
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study. J. Comput. Chem. 26(10): 1006-1020 (2005) - [j5]A. Patrícia Bento, Miquel Solà
, Friedrich Matthias Bickelhaupt
:
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). J. Comput. Chem. 26(14): 1497-1504 (2005) - 2004
- [j4]Célia Fonseca Guerra
, Jan-Willem Handgraaf
, Evert Jan Baerends, Friedrich 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): 189-210 (2004) - 2001
- [j3]G. te Velde, Friedrich Matthias Bickelhaupt
, Evert Jan Baerends, Célia Fonseca Guerra
, Stan J. A. van Gisbergen, Jaap G. Snijders, Tom Ziegler:
Chemistry with ADF. J. Comput. Chem. 22(9): 931-967 (2001)
1990 – 1999
- 1999
- [j2]Friedrich Matthias Bickelhaupt:
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts. J. Comput. Chem. 20(1): 114-128 (1999) - 1995
- [j1]Friedrich Matthias Bickelhaupt
, Miquel Solà
, Paul von Ragué Schleyer:
Theoretical Investigation of the Relative Stabilites of XSSX and X2SS Isomers (X=F, C1, H, and CH3. J. Comput. Chem. 16(4): 465-477 (1995)
Coauthor Index
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last updated on 2024-06-10 20:25 CEST by the dblp team
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