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

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

Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes

Journal: Current Topics in Medicinal Chemistry
Volume: 15 Issue: 18 Year: 2015 Page: 1845-1858
Author(s): H. Reis,B. Rasulev,M.G. Papadopoulos,J. Leszczynski

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

Research Article

Molecular Conformational Analysis, Spectroscopic Characterization, Intramolecular Hydrogen Bonding and Natural Bond Analysis of (E,Z)-2-(4- Amino-5-oxo-3-(thiophene-2-ylmethyl)-4,5-dihydro-1,2,4-triazole-1-yl)-N'- (thiophene-2-ylmethylene) Acetohydrazide

Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 215-225
Author(s): Abdurrahman Atalay,Fatih Çelik,Yasemin Ünver,Kemal Sancak,Kamil Kaygusuz

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

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