Search Result "molecular orbitals (MOs)"
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
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
Intramolecular Electron Transfer: Computational Study Based on the Orbital Deletion Procedure (ODP)
Journal: Current Organic Chemistry
Volume: 10 Issue: 7 Year: 2006 Page: 779-790
Author(s): Yirong Mo
Oleuropein: Molecular Dynamics and Computation
Journal: Current Medicinal Chemistry
Volume: 24 Issue: 39 Year: 2017 Page: 4315-4328
Author(s): Luigi Gentile,Nicola A. Uccella,Ganapathy Sivakumar
Molecular Graph Theory: From Adjacency Information to Colored Topology by Chemical Reactivity
Journal: Current Organic Chemistry
Volume: 19 Issue: 4 Year: 2015 Page: 359-386
Author(s): Marina A. Tudoran,Mihai V. Putz
An Analytical Approach to Predict High-spin Stability of Conjugated Hydrocarbon Radical Polymers using Minimized Mixing Nonbonding Molecular Orbitals
Journal: Current Physical Chemistry
Volume: 3 Issue: 1 Year: 2013 Page: 99-112
Author(s): Xun Zhu,Yuriko Aoki
Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR
Journal: Current Drug Discovery Technologies
Volume: 14 Issue: 3 Year: 2017 Page: 181-205
Author(s): Andrey V. Potemkin,Maria A. Grishina,Vladimir A. Potemkin
Spectral Investigations, Molecular Interactions and Electrochemical Studies of (2R)-(-) 2-(2, 6-dimethylphenylaminocarbonyl)-1-methyl piperidinium chloride
Journal: Current Drug Therapy
Volume: 15 Issue: 4 Year: 2020 Page: 358-368
Author(s): J. Deva Anban,J.Sharmi Kumar,C. James,Sayantan Pradhan
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