Search Result "Ab initio molecular orbital calculation"
Computational Characterization of a Series of Eicosanoids
Journal: Letters in Drug Design & Discovery
Volume: 2 Issue: 4 Year: 2005 Page: 322-328
Author(s): A. S.A. Gracon, S. J. Pernecky, M. C. Milletti, J.- A Park, Y. Yuan, H. Kim
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 Relative to Absolute Configuration of Complex Natural Products: Interplay Between NMR, ECD, VCD, and ORD Assisted by ab initio Calculations
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1612-1628
Author(s): Ana G. Petrovic, Armando Navarro-Vazquez, Jose Lorenzo Alonso-Gomez
Description of the Acid/Base Behavior of Organic Phosphines Using ab initio and Chemometric Approaches
Journal: Letters in Organic Chemistry
Volume: 7 Issue: 7 Year: 2010 Page: 552-556
Author(s): Regis T. Santiago, Felipe A. La Porta, Marcus V.J. Rocha, Teodorico C. Ramalho, Matheus P. Freitas, Elaine F.F. da Cunha
GAMESS As a Free Quantum-Mechanical Platform for Drug Research
Journal: Current Topics in Medicinal Chemistry
Volume: 12 Issue: 18 Year: 2012 Page: 2013-2033
Author(s): Yuri Alexeev,Michael P. Mazanetz,Osamu Ichihara,Dmitri G. Fedorov
Magnitude and Physical Origin of Intermolecular Interactions of Aromatic Molecules: Recent Progress of Computational Studies
Journal: Current Organic Chemistry
Volume: 10 Issue: 7 Year: 2006 Page: 745-762
Author(s): S. Tsuzuki, T. Uchimaru
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
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
Investigation of the Correlation between Geometrical Relationship andthe Anomeric effect on Conformational Reactivities and Analyze the1, 4-elimination
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 2 Year: 2023 Page: 97-107
Author(s):
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