Célia Fonseca Guerra

Publication Activity (10 Years)

Years Active: 2000-2023
Publications (10 Years): 7

Top Topics

Essential Proteins

Energy Landscape

Quantitative Structure Activity

Decomposition Algorithm

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

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) (2023)
Ayush K. Narsaria, Julian D. Ruijter, Trevor A. Hamlin, Andreas W. Ehlers, Célia Fonseca Guerra, Koop Lammertsma, F. Matthias Bickelhaupt
Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. J. Comput. Chem. 41 (15) (2020)
Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, F. Matthias Bickelhaupt, Célia Fonseca Guerra
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. J. Chem. Inf. Model. 60 (3) (2020)
Ayush K. Narsaria, Jordi Poater, Célia Fonseca Guerra, Andreas W. Ehlers, Koop Lammertsma, F. 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) (2018)
R. Joshua Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma, F. Matthias Bickelhaupt
Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. J. Comput. Chem. 37 (2) (2016)
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) (2016)
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) (2016)
Halina Szatylowicz, Tadeusz Marek Krygowski, Célia Fonseca Guerra, F. 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) (2013)
Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Steric effects on alkyl cation affinities of maingroup-element hydrides. J. Comput. Chem. 32 (4) (2011)
Willem-Jan Van Zeist, Célia Fonseca Guerra, F. Matthias Bickelhaupt
PyFrag - Streamlining your reaction path analysis. J. Comput. Chem. 29 (2) (2008)
F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
ionic bonding in alkalimetal fluoride oligomers. J. Comput. Chem. 28 (1) (2007)
Saumitra Saha, Feng Wang, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Outer valence orbital response to proton positions in prototropic tautomers of adenine. J. Comput. Methods Sci. Eng. 6 (5-6) (2006)
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. J. Comput. Chem. 25 (2) (2004)
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. J. Comput. Chem. 22 (9) (2001)
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) (2000)