Search Result "semiempirical molecular orbital calculation"
Quantum Chemical Approaches: Semiempirical Molecular Orbital and Hybrid Quantum Mechanical/Molecular Mechanical Techniques
Journal: Current Pharmaceutical Design
Volume: 20 Issue: 20 Year: 2014 Page: 3293-3302
Author(s): Richard A. Bryce,Ian H. Hillier
Prediction of Thermal Isomerization Temperatures of Substituted Benzocyclobutenes to o-Quinodimethanes by Semi-Empirical Molecular Orbital Calculation
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 138-142
Author(s): Keisuke Chino, Takeshi Endo
From Conventional Prodrugs to Prodrugs Designed by Molecular Orbital Methods
Ebook: Frontiers in Computational Chemistry
Volume: 2 Year: 2015
Author(s): Rafik Karaman
Doi: 10.2174/9781608059782115020007
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
Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions
Journal: Current Organic Chemistry
Volume: 15 Issue: 2 Year: 2011 Page: 3555-3565
Author(s): Bernard Silvi, Peter Reinhardt
Determination of Absolute Configuration of Natural Products: Theoretical Calculation of Electronic Circular Dichroism as a Tool
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1678-1697
Author(s): Xing-Cong Li, Daneel Ferreira, Yuanqing Ding
Biological Activity of Compounds Exhibiting Local Anesthetics's Properties Evaluated by QSAR Approach
Journal: Current Pharmaceutical Analysis
Volume: 10 Issue: 4 Year: 2014 Page: 255-262
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Baczek
Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules
Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts
Structural and Electronic Characteristics of a Series of Glycosidase Inhibitors
Journal: Letters in Drug Design & Discovery
Volume: 4 Issue: 8 Year: 2007 Page: 587-595
Author(s): R. D. Anderson, M. C. Milletti
The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Microâ Raman, NMR and UVâvis) and DFT Calculations of Antioxidant 3â alkylâ4â[3âmethoxyâ4â(4âmethylbenzoxy)benzylidenamino]â4,5âdihydroâ 1Hâ1,2,4âtriazolâ5âone Molecules
Journal: Letters in Organic Chemistry
Volume: 10 Issue: 6 Year: 2013 Page: 395-441
Author(s): Halil Gokce,Semiha Bahceli,Onur Akyildirim,Haydar Yuksek,Ozlem Gursoy Kol