Search Result "DFT calculation"


Review Article

Quantum Mechanical (QM) Calculations Applied to ADMET Drug Prediction: A Review

Journal: Current Drug Metabolism
Volume: 18 Issue: 6 Year: 2017 Page: 511-526
Author(s): E. F. Silva-Júnior,T. M. Aquino,J. X. Araújo-Júnior

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

Theoretical Elucidation of Glucose Dehydration to 5-Hydroxymethyfurfural Catalyzed by Sn-KIT-6 in Aqueous Medium Using DFT

Journal: Current Catalysis
Volume: 6 Issue: 3 Year: 2017 Page: 211-217
Author(s): Lu Li,Xiuzhen Hu,Chongwen Jiang,Hong Zhong

Research Article

Computation-Assisted Disconnection Approach for the Synthesis of Neoantimycins, 15-Membered Macrocyclic Depsipeptides

Journal: Current Organic Synthesis
Volume: 14 Issue: 2 Year: 2017 Page: 299-308
Author(s): Shuhei Yamakoshi,Masako Okamoto,Hiroaki Sawamoto,Yuuki Arai,Eiji Kawanishi,Michiko Sasaki,Kei Takeda

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

Review Article

On the Application of Conceptual Density Functional Theory to Atomic and Molecular Domain

Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 85-93
Author(s): Nazmul Islam

Review Article

Less-Common Nanostructures: Nanobuds: A Micro-Review

Journal: Recent Patents on Nanotechnology
Volume: 11 Issue: 3 Year: 2017 Page: 235-242
Author(s): Boris I. Kharisov,Oxana V. Kharissova,Yolanda P. Méndez

Research Article

Ester of Quinoxaline-7-carboxylate 1,4-di-N-oxide as Apoptosis Inductors in K-562 Cell Line: An in vitro, QSAR and DFT Study

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 17 Issue: 5 Year: 2017 Page: 682-691
Author(s): Gildardo Rivera,Sergio Andrade-Ochoa,Manolo S. Ortega Romero,Isidro Palos,Antonio Monge,Luvia Enid Sanchez-Torres

Research Article

Adsorption of Antifungal Drugs Inside Pristine and Functionalized Fullerenes and Nanotubes: DFT Investigation

Journal: Current Computer-Aided Drug Design
Volume: 13 Issue: 3 Year: 2017 Page: 177-185
Author(s): Tomasz Pieńko,Monika, Grudzień,Przemysław Paweł Taciak,Aleksander P. Mazurek

Review Article

Applying Semi-Empirical Quantum Harmonic Calculations for Studying the Atomic Kinetic Energies in Hydrogen Bonded Systems

Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 3-22
Author(s): Y. Finkelstein,R. Moreh

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