Search Result "Molecular orbital"

Review Article

Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review

Journal: Current Organic Chemistry
Volume: 24 Issue: 3 Year: 2020 Page: 314-331
Author(s): Letícia S. Braga,Daniel H. S. Leal,Kamil Kuca,Teodorico C. Ramalho

Frontier Molecular Orbital Approach to the Cycloaddition Reactions

Ebook: Frontiers in Computational Chemistry
Volume: 5 Year: 2020
Author(s): Anjandeep Kaur
Doi: 10.2174/9789811457791120050008

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

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

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

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

Review Article

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

Band Assignment in Hemoglobin Porphyrin Ring Spectrum: Using Four-Orbital Model of Gouterman

Journal: Protein & Peptide Letters
Volume: 17 Issue: 4 Year: 2010 Page: 473-479
Author(s): Mohammad Reza Dayer, Ali Akbar Moosavi-Movahedi, Mohammad Saaid Dayer

Research Article

Computational Methods and Molecular Modelling for Some Predicted Tautomers of Pyrimidine Compounds

Journal: Current Chinese Chemistry
Volume: 1 Issue: 0 Year: 2021 Page: 1-20
Author(s): Mamdouh S. Masoud,Marwa Y. Abd El-Kaway

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