Search Result "DFT-B3LYP method"

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

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

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

A Comprehensive DFT Study on a Thione Compound and its Tautomer

Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010008

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

Progression of Absolute Configuration Determination in Natural Product Chemistry Using Optical Rotation (Dispersion), Matrix Determinant and Electronic Circular Dichroism Methods

Journal: Current Organic Chemistry
Volume: 15 Issue: 1 Year: 2011 Page: 1843-1862
Author(s): Sheng-Ding Zhao, Lan Shen, Du-Qiang Luo, Hua-Jie Zhu

Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn,Klaus B. Moller,Stephan P. A. Sauer

Research Article

Theoretical Study of 1,3-Dipolar Reactions of Myrcene and Trimethylsilylazide

Journal: Letters in Organic Chemistry
Volume: 14 Issue: 3 Year: 2017 Page: 159-171
Author(s): Sepehr Taban,Avat Arman Taherpour

Research Article

Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives

Journal: Letters in Organic Chemistry
Volume: 18 Issue: 6 Year: 2021 Page: 465-476
Author(s): Siyamak Shahab,Masoome Sheikhi,Evgeni Kvasyuk,Aliaksei G. Sysa,Radwan Alnajjar,Aleksandra Strogova,Kseniya Sirotsina,Hanna Yurlevich,Darya Novik

Regio- and Stereoselectivity in the Paterno-Buchi Reaction Between 2,3-Dihydrofuran and Furan with Benzaldehyde

Journal: Letters in Organic Chemistry
Volume: 3 Issue: 3 Year: 2006 Page: 244-246
Author(s): Maurizio DAuria, Lucia Emanuele, Rocco Racioppi

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