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Subject: DFT Year: 2018

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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: Estudio teorico de las interacciones de dos modelos de ácidos húmicos con los cationes Al3+, Ca2+, Mg2+, Zn2+, K+ y NH4+ A un nivel de calculo DFT y un modelo de solvatación PCM / Theoretical study of the humic acid interactions with Al3+, Ca2+, Mg2+, Zn2+, K+ and NH4+ cations at DFT level of theory and PCM solvation model
Author: Espinosa Fuentes, Eduardo Antonio / Colpas Castillo, Fredy / Meza Fuentes, Edgardo
Language: Español
Repository: 57
Subject: DFT / HSAB / Kolla HA models / Metal cations / PCM / Reactivity descriptors / TNB

Acceder
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: 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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