Célia Fonseca Guerra

Orcid: 0000-0002-2973-5321

According to our database1, Célia Fonseca Guerra authored at least 15 papers between 2000 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

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Bibliography

2023
Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis.
J. Comput. Chem., 2023

2020
Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design.
J. Chem. Inf. Model., 2020

Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides.
J. Comput. Chem., 2020

2018
Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory.
J. Comput. Chem., 2018

2016
Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study.
J. Comput. Chem., 2016

Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.
J. Comput. Chem., 2016

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table.
J. Comput. Chem., 2016

2013
Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding.
J. Comput. Chem., 2013

2011
Steric effects on alkyl cation affinities of maingroup-element hydrides.
J. Comput. Chem., 2011

2008
PyFrag - Streamlining your reaction path analysis.
J. Comput. Chem., 2008

2007
Covalent <i>versus</i> ionic bonding in alkalimetal fluoride oligomers.
J. Comput. Chem., 2007

2006
Outer valence orbital response to proton positions in prototropic tautomers of adenine.
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.
J. Comput. Chem., 2004

2001
Chemistry with ADF.
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.
J. Comput. Chem., 2000


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