Search Result "DFT calculations."


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

Understanding the Reactions of Aryl Iodides with Alkynes to Give New C-C and C-I Bonds: A DFT Study

Journal: Current Organic Chemistry
Volume: 18 Issue: 12 Year: 2014 Page: 1661-1671
Author(s): Siwei Bi,Hongliang Wang,Yuxia Liu,Xu Yang

Chemoselective Three Component Reactions of 3-Aminopyrazoles, Aldehydes and Malononitrile: Optimize the Structures and Compute the Energies of Possible Tautomers

Journal: Letters in Organic Chemistry
Volume: 11 Issue: 2 Year: 2014 Page: 126-130
Author(s): Hassan Sheibani, Vahid Saheb, Marjan Rezaei, Mahboobeh Zahedifar

Quantum Chemical Assessment of the Interaction of Potential Anticorrosion Additives with Steel Surface

Journal: Innovations in Corrosion and Materials Science (Discontinued)
Volume: 4 Issue: 2 Year: 2014 Page: 107-117
Author(s): Ime B. Obot

Synthesis of Phenanthrenol Derivatives Through Polar Diels-Alder Reactions Employing Nitronaphthalenes and (E)-1-(Trimethylsilyloxy)-1,3- butadiene. Theoretical Calculations

Journal: Letters in Organic Chemistry
Volume: 11 Issue: 5 Year: 2014 Page: 333-337
Author(s): María N. Kneeteman,Claudia D. Della Rosa,Carla M. Ormachea,Paula Giménez,Anna F. Lopez Baena,Pedro M.E. Mancini

Ab initio Energy Gap Calculations of ZnO Nanowires Based on LDA-1/2 Approach

Journal: Nanoscience & Nanotechnology-Asia
Volume: 4 Issue: 2 Year: 2014 Page: 124-131
Author(s): Mauro Ribeiro

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

Theoretical Studies of Doped Solid Oxides for Fuel Cell Applications

Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 45-64
Author(s): J. G. Solano Canchaya,A. V. Gil Rebaza,D. S. Lemelle,C. A. Taft

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

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