Search Result "DFT"


DFT Based QSAR/QSPR Models in the Development of Novel Anti-tuberculosis Drugs Targeting Mycobacterium tuberculosis

Journal: Current Pharmaceutical Design
Volume: 20 Issue: 2 Year: 2014 Page: 4455-4473
Author(s): Sanchaita Rajkhowa, Ramesh C. Deka

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

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

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

Stabilization of Carbenes via α-Ylide Substitutions: A Computational Quest for New Divalents at DFT

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 17 Issue: 8 Year: 2014 Page: 674-680
Author(s): Bibi Narjes Haerizade,Mohammad Zaman Kassaee,Maryam Koohi,Monire Ghavami,Hassan Zandi

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

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

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 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

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