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Document Type: Artículo Subject: DFT Language: Inglés

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Title: Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
Author: Celin Mancera, William Enrique / López Pérez, William / González García, Alvaro / Ramírez Montes, Luz / González Hernández, Rafael J.
Language: Inglés
Repository: 57
Subject: DFT / Electronic structure / GaP / Structural and elastic stability / Thermodynamic properties

Acceder
Title: Molecular Modeling Studies Of Bromopyrrole Alkaloids As Potential Antimalarial Compounds: A DFT Approach
Author: Flores, Maryury C / Marquez Brazon, Edgar Alexander / Mora, Jose R
Language: Inglés
Repository: 57
Subject: Antimalarial / Computational Study / DFT / HOMO / Nitrogen Compounds / QSAR

Acceder
Title: Modelling the anti-methicillin-resistant staphylococcus aureus (MRSA) activity of cannabinoids: a QSAR and Docking study
Author: Eliceo Cortes, Eliceo / Mora, José / Márquez, Edgar
Language: Inglés
Repository: 57
Subject: Cannabinoids / Anti-MRSA / QSAR / Molecular docking / DFT
Title: Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations / Estudio teórico de la estabilidad estructural, propiedades elásticas, electrónicas y termodinámicas de los compuestos ScxGa1 − x P por cálculos ab initio
Author: Celin Mancera, William Enrique / López Pérez, William / González García, Alvaro / Ramírez Montes, Luz / González Hernández, Rafael J.
Language: Inglés
Repository: 57
Subject: DFT / Electronic structure / GaP / Structural and elastic stability / Thermodynamic properties / Estructura electronica / Brecha / Estabilidad estructural y elástica / Propiedades termodinamicas

Acceder
Title: Photo release of nitrous oxide from the hyponitrite ion studied by infrared spectroscopy: evidence for the generation of a cobalt-N2O complex: experimental and DFT calculations
Author: Chacón Villalba, María Elizabeth / Franca, Carlos Alberto / Güida, Jorge Alberto
Language: Inglés
Repository: 37
Subject: Química / Física / Nitrous oxide complexes / Hyponitrite / Cobalt binuclear complex / Solid state photolysisInfrared spectroscopy / Quantum chemical calculations / DFT

Acceder
Title: Intramolecular Hydrogen Bond in Biologically Active o-Carbonyl Hydroquinones
Author: Martinez-Cifuentes, M. / Weiss-Lopez, BE. / Santos, LS. / Araya-Maturana, R.
Language: Inglés
Repository: 27
Subject: molecular electrostatic potential; / natural bond orbital / hydroquinone / hydrogen bond / DFT

Acceder
Title: Biotransformation of Stypotriol triacetate by Aspergillus niger
Author: Areche, C (Areche, Carlos)1; / Vaca, I (Vaca, Inmaculada)1; / Labbe, P (Labbe, Pamela)1; / Soto-Delgado, J (Soto-Delgado, Jorge)2; / Astudillo, L (Astudillo, Luis)3; / Silva, M (Silva, Mario)4; / Rovirosa, J (Rovirosa, Juana)1; / San-Martin, A (San-Martin, Aurelio)1
Language: Inglés
Repository: 27
Subject: Aspergillus niger / Biotransformation / DFT / GIAO / Meroditerpenoids / Stypotriol

Acceder
Title: Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF) / Estudio computacional de las estructuras alotrópicas del carbono utilizando Teoría de Funcionales de Densidad (DFT)
Author: Gonzalez Carmona, Juan Manuel / Ortega Portilla, Carolina / Barbosa, Christian / Ruden Muñoz, Alexander / Sequeda Osorio, Federico
Language: Inglés
Repository: 15
Subject: DFT / Computational Simulation / allotropic structures / Molecular Orbital / Electrostatic Potential. / simulación computacional / estructuras alotrópicas / orbital molecular / potencial electroestático.
Title: On-surface transmetalation of metalloporphyrins
Author: Hötger, Diana / Abufager, Paula Natalia / Morchutt, Claudius / Alexa, Patrick / Grumelli, Doris Elda / Dreiser, Jan / Stepanow, Sebastian / Gambardella, Pietro / Busnengo, Heriberto Fabio / Etzkorn, Markus / Gutzler, Rico / Kern, Klaus
Language: Inglés
Repository: 37
Subject: Física / Porfirinas / Transmetalación / DFT

Acceder
Title: EXAFS and DFT study of the cadmium and lead adsorption on modified silica nanoparticles
Author: Arce, Valeria Beatriz / Gargarello, Romina M. / Ortega, Florencia / Romañano, Virginia / Mizrahi, Martín D. / Ramallo López, José Martín / Cobos, Carlos Jorge / Airoldi, Claudio / Bernardelli, Cecilia Elena / Donati, Edgardo Rubén / Mártire, Daniel Osvaldo
Language: Inglés
Repository: 37
Subject: Ciencias Exactas / Cadmium / Lead / Silica nanoparticles / EXAFS / DFT / MEH-PPV

Acceder

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