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Predicting Redox Behavior of Methyl Viologen and Analogues in Water using Density Functional Theory
A Comparison of the Density Functional Theory Based Methodologies for the Triplet Excited State of π-Conjugated Molecules: Time-Dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff Approximation (TDA-DFT), and Spin-Unrestricted DFT (UDFT)
Molecular Modeling Study on Morphine Derivatives Using Density Functional Methods and Molecular Descriptors
José Cotuá Sandra Cotes Pedro Castro Fernando Castro Liadys Mora
Vol. 54, No. 4, pp. 363-373, Aug. 2010
10.5012/jkcs.2010.54.4.363
Vol. 54, No. 4, pp. 363-373, Aug. 2010
10.5012/jkcs.2010.54.4.363
DFT Calculations for the Hydrogen Transfer Reaction in Bis(μ-oxo)dicopper-enzyme
Interaction of Proline with Cu+ and Cu2+ Ions in the Gas Phase
An Application of Combining DFT Methods to Calculate the Vibrational Frequencies of All Three Conformers of 3-Chloro-1-butene
DFT Studies on Hydrogen Bonding in Water Complexes of Amino-substituted Pyridine
ISSN(Print) 1017-2548
ISSN(Online) 2234-8530
