Search Result "B3LYP"


A DFT/B3LYP Investigation of Sulfur Doping at 6.25% on ZnO Material

Journal: Current Physical Chemistry
Volume: 5 Issue: 3 Year: 2015 Page: 263-267
Author(s): Luis H. da Silveira Lacerda, Sergio R. de Lazaro, Caue R. de Oliveira

Research Article

Improvement of the Optoelectronic Properties of Organic Molecules for Nanoelectronics and Solar Cells Applications: via DFT-B3LYP Investigations

Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 39-46
Author(s): Fouad Nimr Ajeel, Alaa Mohsin Khuodhair, Samir Mahdi AbdulAlmohsin

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

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

Journal: Letters in Organic Chemistry
Volume: 13 Issue: 1 Year: 2016 Page: 33-43
Author(s): Maurizio D'Auria

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

Substrate Binding and Kinetic Aspects of the Peroxidation Reaction of Four Polyunsaturated Fatty Acids in the COX Active Site of PGHS-1

Journal: Letters in Drug Design & Discovery
Volume: 7 Issue: 2 Year: 2010 Page: 88-97
Author(s): Mark A. Lukowski, Dae Jin Choi, Maria C. Milletti

Research Article

Electronical Properties for (CxHyZ2-NO) Nanoclusters

Journal: Current Nanomaterials
Volume: 2 Issue: 1 Year: 2017 Page: 33-38
Author(s): Maged H. Muzel, Abbas S. Alwan, Mohammed L. Jabbar

Research Article

An Improved, Efficient and Microwave Assisted Synthetic Method for the Synthesis of Chalcone Oximes: An Experimental and Computational Study

Journal: Letters in Organic Chemistry
Volume: 15 Issue: 2 Year: 2018 Page: 99-110
Author(s): Taner Erdogan,Fatma Oguz Erdogan

Research Article

Electronic, Thermochemistry and Vibrational Properties for Single-walled Carbon Nanotubes

Journal: Nanoscience & Nanotechnology-Asia
Volume: 8 Issue: 2 Year: 2018 Page: 233-239
Author(s): Fouad N. Ajeel,Mohammed H. Mohammed,Alaa M. Khudhair

Theoretical Studies of the Structure and Properties of Anticancer Drug Taxol

Journal: Current Organic Chemistry
Volume: 16 Issue: 1 Year: 2012 Page: 2321-2331
Author(s): Meiling Zhang, Ce Song, Zhi Yao, Qiang Ji

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