Search Result "DFT analysis."


A Combined DFT and QSAR Calculations to Study Substituted Biphenyl imidazoles as Bombesin Receptor Subtype-3 Agonists

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 5 Year: 2014 Page: 665-676
Author(s): Mohsen Shahlaei, Amin Nowroozi, Reza Khodarahmi

New Ketonethiosemicarbazones for Melanogenesis Inhibition

Journal: Current Bioactive Compounds
Volume: 10 Issue: 3 Year: 2014 Page: 140-146
Author(s): Karina A. Barros,Cheila N. G. Bedor,Carlton A. Taft,Antonio C. Pavao

Lacosamide Derivatives with Anticonvulsant Activity as Carbonic Anhydrase Inhibitors. Molecular Modeling, Docking and QSAR Analysis

Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 2 Year: 2014 Page: 160-167
Author(s): Juan C. Garro Martinez,Esteban G. Vega-Hissi,Matias F. Andrada,Pablo R. Duchowicz,Francisco Torrens,Mario R. Estrada

A New Index for the Estimation of the Aromatic Character - II

Journal: Letters in Organic Chemistry
Volume: 11 Issue: 4 Year: 2014 Page: 250-258
Author(s): Maurizio D' Auria

A Theoretical Analysis of Sb5+ Incorporation in Highly Doped SnO2 Matrix

Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 15-20
Author(s): Emerson A. Floriano,Luis V.A. Scalvi,Julio R. Sambrano

Diastereoselective Synthesis of N-(p-Tosylsulfonyl)-2-Phenylaziridine Over a Novel Magnetically Recyclable Cu(II) Catalyst Accompanied with the NInversion Assessment at DFT

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 17 Issue: 9 Year: 2014 Page: 756-762
Author(s): Monireh Ghavami,Maryam Koohi,Aliakbar Ahmadi,Hassan Zandi,Mohammad Z. Kassaee

Theoretical Modeling of the Interaction Chiral Modifier/Substrate as a Key Step in the Enantioselective Hydrogenation of α-ketoesters and Vicinal Diketones

Journal: Current Catalysis
Volume: 3 Issue: 2 Year: 2014 Page: 213-219
Author(s): Jose F. Ruggera, Ayelen Gazquez, Reinaldo Pis Diez, Monica L. Casella

Kinetics and Mechanism of the Thermal Decomposition Reaction of 3,6-diphenyl- 1,2,4,5-tetroxane in 2-methylcellosolve Solution

Journal: Current Organic Synthesis
Volume: 11 Issue: 6 Year: 2014 Page: 902-906
Author(s): Alexander G. Bordon,Mariela I. Profeta,Jorge M. Romero,Nelly L. Jorge,Eduardo A. Castro

Freezing Distortions and Photoluminescence Property in PbMoO4 Micro- Octahedrons: An Experimental and Theoretical Study

Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 4-14
Author(s): Eduardo De Moraes,Mauricio Bomio,Valeria M. Longo,Elson Longo,Jose A. Varela

A Computational Study of Euglobal G1 - An Acylphloroglucinol with Anticancer Activity

Journal: Current Bioactive Compounds
Volume: 10 Issue: 3 Year: 2014 Page: 163-180
Author(s): Liliana Mammino

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