Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties.

Authors: Montero-Cabrera, Luis A., Montero-Alejo, Ana L., Aspuru-Guzik, Alan, García de la Vega, José M., Piris, Mario, Díaz-Fernández, Lourdes A., Pérez-Badell, Yoana, Guerra-Barroso, Alberto, Alfonso-Ramos, Javier E., Rodríguez, Javier, Fuentes, María E., de Armas, Carlos M.

Source: Journal of Chemical Physics; 6/7/2024, Vol. 160 Issue 21, p1-15, 15p

Subject Terms: EXCITED state energies, CONDUCTION electrons, WAVE functions, BINDING energy, ARTIFICIAL intelligence

Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium-FeX4 and -Fe2X7 (X = Cl and Br) magnetic ionic liquids

Authors: Lage-Estebanez, Isabel, Olmo, Lourdes del, López, Rafael, García de la Vega, José M.

Source: In Journal of Molecular Liquids 15 April 2018 256:175-182

The Challenge of ab Initio Calculations in Small Neon Clusters.

Authors: Ema, Ignacio, Ramírez, Guillermo, López, Rafael, San Fabián, Jesús, García de la Vega, José M.

Source: ChemPhysChem; 12/14/2023, Vol. 24 Issue 24, p1-10, 10p

Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine

Authors: Suardíaz, Reynier, Pérez, Carlos, García de la Vega, José M., Fabián, Jesús San, Contreras, Rubén H.

Source: In Chemical Physics Letters 2007 442(1):119-123

Evolutionary algorithm-based generation of optimum peptide sequences with dengue virus inhibitory activity.

Authors: Barigye, Stephen J, García de la Vega, José M, Perez-Castillo, Yunierkis, Castillo-Garit, Juan A

Source: Future Medicinal Chemistry; Jun2021, Vol. 13 Issue 11, p993-1000, 8p

Generative Adversarial Networks (GANs) Based Synthetic Sampling for Predictive Modeling.

Authors: Barigye, Stephen J., García de la Vega, José M., Perez‐Castillo, Yunierkis

Source: Molecular Informatics; Oct2020, Vol. 39 Issue 10, p1-6, 6p

Subject Terms: PREDICTION models, DENGUE viruses, MOLECULAR models, STATISTICAL correlation

Influence of electronic correlation in monoelectronic density in p-space.

Authors: Miguel, Beatriz¹ beatriz.miguel@upct.es, García de la Vega, José M.² garcia.delavega@uam.es

Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Sep2007, Vol. 118 Issue 3, p723-732. 10p. 2 Charts, 4 Graphs.

Subject Terms: *GENERALIZED spaces, *MOMENTUM wave function, *WAVE functions, *WAVE mechanics, *DENSITY functionals, *DENSITY

Potential energy surfaces and Jahn-Teller effect on CH4...NO complexes.

Authors: Crespo-Otero, Rachel, Suardiaz, Reynier, Montero, Luis Alberto, García de la Vega, José M.

Source: Journal of Chemical Physics; 9/14/2007, Vol. 127 Issue 10, p104305, 7p, 2 Diagrams, 3 Charts, 4 Graphs

Subject Terms: POTENTIAL energy surfaces, JAHN-Teller effect, COUPLED mode theory (Wave-motion), QUASIMOLECULES, CHEMICAL bonds, CARBON, HYDROGEN

Schrödinger–Riccati equation: Feasibility study for the He-isoelectronic series.

Authors: Fraga, Serafin^1,2 (AUTHOR), García De La Vega, José M.^1,2 (AUTHOR) garcia.delavega@uam.es, Fraga, Eric S.³ (AUTHOR)

Source: International Journal of Quantum Chemistry. 2006, Vol. 106 Issue 2, p458-464. 7p. 2 Charts, 6 Graphs.

Subject Terms: *SCHRODINGER equation, *RICCATI equation, *STATISTICS, *QUANTITATIVE research, *DIFFERENTIAL equations, *PARTIAL differential equations

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Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Shaped Graphene

Authors: Ruzanov, Anton, Lembinen, Meeri, Ers, Heigo, García de la Vega, José M., Lage-Estebanez, Isabel, Lust, Enn, Ivaništšev, Vladislav B.

Source: The Journal of Physical Chemistry - Part C; 20240101, Issue: Preprints

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