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)

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)

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)

Outer valence orbital response to proton positions in prototropic tautomers of adenine. - Saumitra Saha; Feng Wang 005; Célia Fonseca Guerra; Friedrich Matthias Bickelhaupt (J. Comput. Methods Sci. Eng., 2006)

Covalent versus ionic bonding in alkalimetal fluoride oligomers. - Friedrich Matthias Bickelhaupt; Miquel Solà; Célia Fonseca Guerra (J. Comput. Chem., 2007)

PyFrag - Streamlining your reaction path analysis. - Willem-Jan Van Zeist; Célia Fonseca Guerra; Friedrich Matthias Bickelhaupt (J. Comput. Chem., 2008)

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)

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)

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)

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)

Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study. - Francesco Zaccaria; Lando P. Wolters; Célia Fonseca Guerra; Laura Orian (J. Comput. Chem., 2016)

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)

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)

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)

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)