Search Result "B3LYP."


First-principles Simulation of Elastic Constants and Electronic Properties of GaN

Journal: Current Physical Chemistry
Volume: 4 Issue: 1 Year: 2014 Page: 65-70
Author(s): Julio R. Sambrano,Elen C.M. `Toniatto

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 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

A Theoretical Study on the Reaction Pathways of the Solvent Free Reaction of Urea and Ortho-Phenylene Diamine

Journal: Letters in Organic Chemistry
Volume: 11 Issue: 5 Year: 2014 Page: 345-349
Author(s): Seyyed Amir Siadati

A Three-Step Conversion of Phenyl-1H-phosphinic Acid to Dialkyl Phenylphosphonates Including Two Microwave-Assisted Direct Esterification Steps

Journal: Current Organic Synthesis
Volume: 11 Issue: 5 Year: 2014 Page: 767-772
Author(s): Nora Zsuzsa Kiss,Zoltan Mucsi,Eva Bottger,Laszlo Drahos,Gyorgy Keglevich

Computationally Designed Atovaquone Prodrugs Based on Bruices Enzyme Model

Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 1 Year: 2014 Page: 15-27
Author(s): Rafik Karaman,Beesan Fattash,Genarro Mecca,Maryam Bader

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

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 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

A Theoretical Study on the Reaction Pathways and the Mechanism of 1,3- Dipolar Cycloaddition of Vinyl Acetylene and Methyl Azide

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 17 Issue: 8 Year: 2014 Page: 703-708
Author(s): Seyyed Amir Siadati,Ali Mahboobifar,Ramin Nasiri

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