Célia Fonseca Guerra

According to our database, Célia Fonseca Guerra authored at least 15 papers between 2000 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2023

Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis.

Celine Nieuwland, Pascal Vermeeren, Friedrich Matthias Bickelhaupt, Célia Fonseca Guerra

J. Comput. Chem., 2023

2020

Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design.

Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, Friedrich Matthias Bickelhaupt, Célia Fonseca Guerra

J. Chem. Inf. Model., 2020

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides.

Ayush K. Narsaria, Julian D. Ruijter, Trevor A. Hamlin, Andreas W. Ehlers, Célia Fonseca Guerra, Koop Lammertsma, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2020

2018

Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.

Ayush K. Narsaria, Jordi Poater, Célia Fonseca Guerra, Andreas W. Ehlers, Koop Lammertsma, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2018

2016

Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study.

Francesco Zaccaria, Lando P. Wolters, Célia Fonseca Guerra, Laura Orian

J. Comput. Chem., 2016

Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

Diego Paschoal, Célia Fonseca Guerra, Marcone Augusto L. de Oliveira, Teodorico C. Ramalho, Hélio F. Dos Santos

J. Comput. Chem., 2016

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table.

R. Joshua Mulder, Célia Fonseca Guerra, J. Chris Slootweg, Koop Lammertsma, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2016

2013

Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding.

Halina Szatylowicz, Tadeusz Marek Krygowski, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2013

2011

Steric effects on alkyl cation affinities of maingroup-element hydrides.

Juan M. Ruiz, R. Joshua Mulder, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2011

2008

PyFrag - Streamlining your reaction path analysis.

Willem-Jan Van Zeist, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2008

2007

Covalent <i>versus</i> ionic bonding in alkalimetal fluoride oligomers.

Friedrich Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra

J. Comput. Chem., 2007

2006

Outer valence orbital response to proton positions in prototropic tautomers of adenine.

Saumitra Saha, Feng Wang, Célia Fonseca Guerra, Friedrich Matthias Bickelhaupt

J. Comput. Methods Sci. Eng., 2006

2004

Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis.

Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, Friedrich Matthias Bickelhaupt

J. Comput. Chem., 2004

2001

Chemistry with ADF.

G. te Velde, Friedrich Matthias Bickelhaupt, Evert Jan Baerends, Célia Fonseca Guerra, Stan J. A. van Gisbergen, Jaap G. Snijders, Tom Ziegler

J. Comput. Chem., 2001

2000

Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.

Stan J. A. van Gisbergen, Célia Fonseca Guerra, Evert Jan Baerends

J. Comput. Chem., 2000