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ORCIDCélia Fonseca Guerra
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2020 – today
- 2023
[j15]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)- 2020
- [j14]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) - [j13]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
- 2018
- [j12]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
- [j11]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) - [j10]Francesco Zaccaria, Lando P. Wolters, Célia Fonseca Guerra, Laura Orian:
Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study. J. Comput. Chem. 37(18): 1672-1680 (2016) - [j9]Diego Paschoal, Célia Fonseca Guerra, Marcone Augusto L. de Oliveira, Teodorico C. Ramalho, Hélio F. Dos Santos:
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set. J. Comput. Chem. 37(26): 2360-2373 (2016) - 2013
- [j8]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) - 2011
- [j7]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)
2000 – 2009
- 2008
- [j6]Willem-Jan Van Zeist, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt:
PyFrag - Streamlining your reaction path analysis. J. Comput. Chem. 29(2): 312-315 (2008) - 2007
- [j5]Friedrich Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra:
Covalent versus ionic bonding in alkalimetal fluoride oligomers. J. Comput. Chem. 28(1): 238-250 (2007) - 2006
- [j4]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) - 2004
- [j3]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
- [j2]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) - 2000
- [j1]Stan J. A. van Gisbergen, Célia Fonseca Guerra, Evert Jan Baerends:
Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory. J. Comput. Chem. 21(16): 1511-1523 (2000)
Coauthor Index
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