Contreras-García J - Search Results

1

The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems.

Novoa T, Laplaza R, Peccati F, Fuster F, Contreras-García J. Novoa T, et al. Among authors: contreras garcia j. J Chem Inf Model. 2023 Aug 14;63(15):4483-4489. doi: 10.1021/acs.jcim.3c00271. Epub 2023 Aug 3. J Chem Inf Model. 2023. PMID: 37537899

2

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils.

Peccati F, Pantaleone S, Riffet V, Solans-Monfort X, Contreras-García J, Guallar V, Sodupe M. Peccati F, et al. J Phys Chem B. 2017 Sep 28;121(38):8926-8934. doi: 10.1021/acs.jpcb.7b06675. Epub 2017 Sep 14. J Phys Chem B. 2017. PMID: 28851223

3

A first step towards quantum energy potentials of electron pairs.

Munárriz J , Laplaza R , Martín Pendás A , Contreras-García J . Munárriz J , et al. Phys Chem Chem Phys. 2019 Feb 20;21(8):4215-4223. doi: 10.1039/c8cp07509c. Phys Chem Chem Phys. 2019. PMID: 30747171

4

The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure.

Novoa T, Contreras-García J, Fuentealba P, Cárdenas C. Novoa T, et al. J Chem Phys. 2019 May 28;150(20):204304. doi: 10.1063/1.5089963. J Chem Phys. 2019. PMID: 31153164

5

Localizing electron density errors in density functional theory.

Laplaza R, Polo V, Contreras-García J. Laplaza R, et al. Phys Chem Chem Phys. 2019 Oct 7;21(37):20927-20938. doi: 10.1039/c9cp02806d. Epub 2019 Sep 13. Phys Chem Chem Phys. 2019. PMID: 31517339

6

The "Inverted Bonds" Revisited: Analysis of "In Silico" Models and of [1.1.1]Propellane by Using Orbital Forces.

Laplaza R, Contreras-Garcia J, Fuster F, Volatron F, Chaquin P. Laplaza R, et al. Chemistry. 2020 May 26;26(30):6839-6845. doi: 10.1002/chem.201904910. Epub 2020 Feb 6. Chemistry. 2020. PMID: 31692122

7

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds.

Laplaza R, Polo V, Contreras-García J. Laplaza R, et al. J Phys Chem A. 2020 Jan 9;124(1):176-184. doi: 10.1021/acs.jpca.9b10251. Epub 2019 Dec 26. J Phys Chem A. 2020. PMID: 31829594 Free article.

8

NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions.

Boto RA, Peccati F, Laplaza R, Quan C, Carbone A, Piquemal JP, Maday Y, Contreras-Garcı A J. Boto RA, et al. J Chem Theory Comput. 2020 Jul 14;16(7):4150-4158. doi: 10.1021/acs.jctc.0c00063. Epub 2020 Jun 12. J Chem Theory Comput. 2020. PMID: 32470306

9

Steric clash in real space: biphenyl revisited.

Laplaza R, Boto RA, Contreras-García J, Montero-Campillo MM. Laplaza R, et al. Phys Chem Chem Phys. 2020 Sep 30;22(37):21251-21256. doi: 10.1039/d0cp03359f. Phys Chem Chem Phys. 2020. PMID: 32935706

10

Orbital energies and nuclear forces in DFT: Interpretation and validation.

Laplaza R, Cárdenas C, Chaquin P, Contreras-García J, Ayers PW. Laplaza R, et al. J Comput Chem. 2021 Feb 15;42(5):334-343. doi: 10.1002/jcc.26459. Epub 2020 Dec 10. J Comput Chem. 2021. PMID: 33301201

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