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Query: PHYSICAL PROPERTIES" 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: 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: 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: 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: Water mediated self assembly of 5-(2-benzoimidazole-1-yl-ethoxy)-3-methyl- 1-phenyl-1H-pyrazole-4-carboxylic acid methyl ester through CAH O and OAH N interactions
Author: Srivastava, Priyanka / Prakash Singh, Ved / Kumar Tewari, Ashish / Puerta Vizcaino, María del Carmen / Valerga Jiménez, Pedro Sixto
Language: Inglés
Repository: 30
Subject: Weak interactions / Polymorph / Spectroscopy / DFT / X-ray / NMR

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