Login Register Cart 0

Search Result "B3LYP"

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

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

Conceptual Density Functional Theoretical Investigation of the Corrosion Inhibition Efficiencies of Some Molecules Containing Mercapto (-SH) Group

Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 147-153
Author(s): Savas Kaya,Burak Tüzün,Cemal Kaya

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

Analytical Insight into the Effect of Electric Field on Molecular Properties of Homonuclear Diatomic Molecules

Journal: Current Smart Materials (Discontinued)
Volume: 2 Issue: 2 Year: 2017 Page: 153-161
Author(s): Fouad N. Ajeel

Research Article

Chitosan-Aflatoxins B1, M1 Interaction: A Computational Approach

Journal: Current Organic Chemistry
Volume: 21 Issue: 2 Year: 2017 Page: 2877-2883
Author(s): L. A. Juarez-Morales,H. Hernandez-Cocoletzi,E. Chigo-Anota,E. Aguila-Almanza,M. G. Tenorio-Arvide

Research Article

Synthesis of Lupane Mono- and Bis-C19-(1,2,3-triazolyl)-triterpenoids by “Click” Reaction

Journal: Letters in Organic Chemistry
Volume: 14 Issue: 10 Year: 2017 Page: 743-747
Author(s): Elmira F. Khusnutdinova,Paul Bremond,Anastasiya V. Petrova,Olga S. Kukovinets,Oxana B. Kazakova

Research Article

Molecular Dynamics Simulation and DFT Study to Predict the Refractive Index of Intermediates in the Paal-Knorr Pyrrole Synthesis

Journal: Letters in Organic Chemistry
Volume: 14 Issue: 2 Year: 2017 Page: 120-127
Author(s): Mohsen Sargolzaei,Esmaiel Soleimani,Mahdi Afshar

Research Article

A Theoretical Study on the Conformation of 5- and 6-Membered P-Heterocycles: 1- Substituted 2,3,4,5-Tetrahydro-1H-Phosphole 1-Oxides and 1,2,3,4,5,6-Hexahydrophosphinine 1-Oxides

Journal: Current Organic Chemistry
Volume: 21 Issue: 21 Year: 2017 Page: 2216-2228
Author(s): Peter Abranyi-Balogh,Gyorgy Keglevich

Research Article

Computational Molecular Modeling of Compounds from Amaryllidaceae Family as Potential Acetylcholinesterase Inhibitors

Journal: Current Bioactive Compounds
Volume: 13 Issue: 2 Year: 2017 Page: 121-129
Author(s): Maiara de F. de B. Brito,Jaderson V. Ferreira,Lucilene R. de Souza,Laira R.P. Gemaque,Kessia P.A. Sousa,Cesar F. dos Santos,Francinaldo S. Braga,Larissa Pernomian,Carlos H.T.P. da Silva,Cleydson B.R. Santos,Carlton A. Taft,Lorane I.S. Hage-Melim

Previous   Next

Go To   Results 1 - 1 of 36

Filter Result

Volume Year
Content Type
Journal Books
Ads
© 2024 Bentham Science Publishers | Privacy Policy