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
A Combined Experimental and Theoretical DFT (B3LYP and CAMB3LYP)Study on Spectral Features (FT-IR, NMR, and UV-Visible),First-order Hyperpolarizability, NBO and HOMO-LUMO Analysis of4-(dimethylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 312-325
Author(s):
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
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 Ãelik,Yasemin Ãnver,Kemal Sancak,Kamil Kaygusuz
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