Célia Fonseca Guerra

15 papers Journal 15
YearRankTypeTitle / Venue / Authors
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
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
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
Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study.
J. Comput. Chem.
Francesco Zaccaria, Lando P. Wolters, Célia Fonseca Guerra, Laura Orian
2016 J jnl
Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.
J. Comput. Chem.
Diego Paschoal, Célia Fonseca Guerra, Marcone Augusto L. de Oliveira, Teodorico C. Ramalho, Hélio F. Dos Santos
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
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
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
2008 J jnl
PyFrag - Streamlining your reaction path analysis.
J. Comput. Chem.
Willem-Jan Van Zeist, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt
2007 J jnl
Covalent
J. Comput. Chem.
Friedrich Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
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
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
2000 J jnl
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.
Stan J. A. van Gisbergen, Célia Fonseca Guerra, Evert Jan Baerends