Search Result "semiempirical calculations"


Research Article

Silicon Prismanes: Calculation and Comparison of Heats of Formation

Journal: Recent Innovations in Chemical Engineering
Volume: 15 Issue: 4 Year: 2022 Page: 247-260
Author(s): Elena A. Zauer,Alexander B. Ershov

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

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

A Theoretical Investigation of ZnO Nanotubes: Size and Diameter

Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 400-407
Author(s): Eduardo de Moraes,Ricardo Gargano,José R. dos Santos Politi,Elton A. S. de Castro,José Divino dos Santos,Elson Longo,C. A. Taft,João B. L. Martins

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

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

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

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

A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner

Conformational Preference of Potassium Salts of N-Acylhydrazinecarbodithioates with Antifungal Activity. Combined Experimental and Theoretical Approach

Journal: Current Computer-Aided Drug Design
Volume: 10 Issue: 3 Year: 2014 Page: 205-216
Author(s): Agata Siwek,Tomasz Plech,Nazar Trotsko,Urszula Kosikowska,Anna Malm,Katarzyna Dzitko,Piotr Paneth

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