Fonseca Guerra C - Search Results

1

SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations.

Margiotta E, Fonseca Guerra C. Margiotta E, et al. Among authors: fonseca guerra c. Comput Theor Chem. 2021 Oct;1204:113392. doi: 10.1016/j.comptc.2021.113392. Epub 2021 Aug 5. Comput Theor Chem. 2021. PMID: 34395179 Free PMC article.

2

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

Zaccaria F, Wolters LP, Fonseca Guerra C, Orian L. Zaccaria F, et al. Among authors: fonseca guerra c. J Comput Chem. 2016 Jul 5;37(18):1672-80. doi: 10.1002/jcc.24383. Epub 2016 Apr 19. J Comput Chem. 2016. PMID: 27093091

3

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

Margiotta E, van der Lubbe SCC, de Azevedo Santos L, Paragi G, Moro S, Bickelhaupt FM, Fonseca Guerra C. Margiotta E, et al. Among authors: fonseca guerra c. J Chem Inf Model. 2020 Mar 23;60(3):1317-1328. doi: 10.1021/acs.jcim.9b00946. Epub 2020 Feb 13. J Chem Inf Model. 2020. PMID: 32003997 Free PMC article.

4

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

Fonseca Guerra C, Handgraaf JW, Baerends EJ, Bickelhaupt FM. Fonseca Guerra C, et al. J Comput Chem. 2004 Jan 30;25(2):189-210. doi: 10.1002/jcc.10351. J Comput Chem. 2004. PMID: 14648618

5

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

Ruiz JM, Mulder RJ, Fonseca Guerra C, Bickelhaupt FM. Ruiz JM, et al. Among authors: fonseca guerra c. J Comput Chem. 2011 Mar;32(4):681-8. doi: 10.1002/jcc.21673. Epub 2010 Sep 29. J Comput Chem. 2011. PMID: 20882538

6

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

Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM. Narsaria AK, et al. Among authors: fonseca guerra c. J Comput Chem. 2018 Dec 15;39(32):2690-2696. doi: 10.1002/jcc.25731. J Comput Chem. 2018. PMID: 30515900 Free PMC article.

7

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

Nieuwland C, Vermeeren P, Bickelhaupt FM, Fonseca Guerra C. Nieuwland C, et al. Among authors: fonseca guerra c. J Comput Chem. 2023 Oct 15;44(27):2108-2119. doi: 10.1002/jcc.27184. Epub 2023 Jul 5. J Comput Chem. 2023. PMID: 37403918

8

Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue.

Grosch AA, van der Lubbe SCC, Fonseca Guerra C. Grosch AA, et al. Among authors: fonseca guerra c. J Phys Chem A. 2018 Feb 15;122(6):1813-1820. doi: 10.1021/acs.jpca.7b12635. Epub 2018 Feb 2. J Phys Chem A. 2018. PMID: 29357252 Free PMC article.

9

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table.

Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Boughlala Z, et al. Among authors: fonseca guerra c. J Phys Chem A. 2019 Oct 24;123(42):9137-9148. doi: 10.1021/acs.jpca.9b03814. Epub 2019 Jul 24. J Phys Chem A. 2019. PMID: 31294982 Free PMC article.

10

Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents.

van der Lubbe SCC, Haim A, van Heesch T, Fonseca Guerra C. van der Lubbe SCC, et al. Among authors: fonseca guerra c. J Phys Chem A. 2020 Nov 12;124(45):9451-9463. doi: 10.1021/acs.jpca.0c07815. Epub 2020 Oct 15. J Phys Chem A. 2020. PMID: 33054218 Free PMC article.

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