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Subject: TD-DFT

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Title: Characterization of charge transfer mechanisms in the molecular capacitor β-DiCC[Ni(dmit)2] using TD-DFT methods
Author: Rodríguez Salcedo, Jhojanis / Vivas Reyes, Ricardo / Zapata Rivera, Jhon Enrique
Language: Inglés
Repository: 57
Subject: Charge transfer / Molecular photoconductor / Reversible capacitor / TD-DFT

Acceder
Title: Theoretical study of the electronic spectrum of disulfur monoxide
Author: Cobos, Carlos Jorge / Croce, Adela Ester
Language: Inglés
Repository: 37
Subject: Ciencias Exactas / Absorption spectra / EOM-CCSD / TD-DFT

Acceder
Title: Photochemical properties of a Re(I) polymer containing dppz in its structure : An interplay between dark and bright states of dppz
Author: Saavedra Moncada, Alejandra / Gutiérrez Pineda, Eduart Andrés / Maisuls, Iván / Ruiz, Gustavo Teodosio / Lappin, Alexander G. / Ferraudi, Guillermo J. / Wolcan, Ezequiel
Language: Inglés
Repository: 37
Subject: Ciencias Exactas / TD-DFT / AFM / TEM / Rhenium complexes / Photochemistry / Morphology

Acceder
Title: A DFTand TD-DFTApproach to the Understanding of Statistical Kinetics in Substitution Reactions of M3Q4 (M=Mo, W; Q=S, Se) Cuboidal Clusters
Author: García Algarra, Andrés / Fernández-Trujillo Rey, María Jesús / García Basallote, Manuel
Language: Inglés
Repository: 30
Subject: cluster compounds / density functional calculations / kinetics / statistical kinetics / TD-DFT

Acceder

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