 | 2012 |
| 17 |  | Israel Fernández,
F. Matthias Bickelhaupt:
Alder-ene reaction: Aromaticity and activation-strain analysis.
Journal of Computational Chemistry 33(5): 509-516 (2012) |
| 2011 |
| 16 |  | Juan M. Ruiz,
R. Joshua Mulder,
Célia Fonseca Guerra,
F. Matthias Bickelhaupt:
Steric effects on alkyl cation affinities of maingroup-element hydrides.
Journal of Computational Chemistry 32(4): 681-688 (2011) |
| 15 |  | Marcel Swart,
Miquel Solà,
F. Matthias Bickelhaupt:
Inter- and intramolecular dispersion interactions.
Journal of Computational Chemistry 32(6): 1117-1127 (2011) |
| 2010 |
| 14 |  | F. Matthias Bickelhaupt:
Stacked DNA-base quartets: Structure, chemistry and computational intricacies.
Procedia CS 1(1): 1147-1148 (2010) |
| 2009 |
| 13 |  | F. Matthias Bickelhaupt:
A chemist's guide to valence bond theory.
Journal of Computational Chemistry 30(16): 2784 (2009) |
| 12 |  | 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.
Journal of Computational Chemistry 30(5): 710-724 (2009) |
| 2008 |
| 11 |  | Willem-Jan Van Zeist,
Célia Fonseca Guerra,
F. Matthias Bickelhaupt:
PyFrag - Streamlining your reaction path analysis.
Journal of Computational Chemistry 29(2): 312-315 (2008) |
| 10 |  | Marcel Swart,
F. Matthias Bickelhaupt:
QUILD: QUantum-regions interconnected by local descriptions.
Journal of Computational Chemistry 29(5): 724-734 (2008) |
| 2007 |
| 9 |  | F. Matthias Bickelhaupt,
Miquel Solà,
Célia Fonseca Guerra:
Covalent versus ionic bonding in alkalimetal fluoride oligomers.
Journal of Computational Chemistry 28(1): 238-250 (2007) |
| 8 |  | Marcel Swart,
Miquel Solà,
F. Matthias Bickelhaupt:
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods.
Journal of Computational Chemistry 28(9): 1551-1560 (2007) |
| 2006 |
| 7 |  | 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.
Journal of Computational Chemistry 27(13): 1486-1493 (2006) |
| 2005 |
| 6 |  | G. Theodoor De Jong,
Daan P. Geerke,
Axel Diefenbach,
Miquel Solà,
F. Matthias Bickelhaupt:
Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study.
Journal of Computational Chemistry 26(10): 1006-1020 (2005) |
| 5 |  | 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).
Journal of Computational Chemistry 26(14): 1497-1504 (2005) |
| 2004 |
| 4 |  | 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.
Journal of Computational Chemistry 25(2): 189-210 (2004) |
| 2001 |
| 3 |  | 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.
Journal of Computational Chemistry 22(9): 931-967 (2001) |
| 1999 |
| 2 |  | F. Matthias Bickelhaupt:
Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts.
Journal of Computational Chemistry 20(1): 114-128 (1999) |
| 1995 |
| 1 |  | F. 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.
Journal of Computational Chemistry 16(4): 465-477 (1995) |