Search Result "DFT"


Selective Cholinesterase Inhibitors from Buxus sempervirens L. and their Molecular Docking Studies

Journal: Current Computer-Aided Drug Design
Volume: 7 Issue: 4 Year: 2011 Page: 276-286
Author(s): Ilkay E. Orhan, Mahmud T.H. Khan, Sinem A. Erdem, Murat Kartal, Bilge Sener

Substituted Polyacenes as Prospective Modifiers of TiO2 Surface

Journal: Current Physical Chemistry
Volume: 1 Issue: 3 Year: 2011 Page: 242-260
Author(s): Marek Oszajca, Przemyslaw Kwolek, Justyna Mech, Konrad Szacilowski

QM/MM Insight on Enzymatic Reactions of Glycosyltransferases

Journal: Mini-Reviews in Organic Chemistry
Volume: 8 Issue: 3 Year: 2011 Page: 263-269
Author(s): Igor Tvaroska

Theoretical Evaluation and Classifications of Potential Antimalarial Phenazine Compounds

Journal: Letters in Organic Chemistry
Volume: 8 Issue: 1 Year: 2011 Page: 752-762
Author(s): Tania M.B. e Silva, Nely T.V. Cerqueira, Sheyla W.D. Silva, Felipe de M. Santos, Terezinha F. Oliveira, Roberta L. Ziolli, Carlton A. Taft

Role of Terminal Positions of Aryl Ring Towards Second-Order Nonlinearity in Arylimido-Substituted Molybdates: An Interesting Quantum Study of Organic-Inorganic Hybrid Composites

Journal: Current Physical Chemistry
Volume: 1 Issue: 2 Year: 2011 Page: 99-105
Author(s): Muhammad Ramzan Saeed Ashraf Janjua, Wei Guan, Likai Yan, Zhong-Min Su

TMP-cadmiate: A Base for Efficient and Chemoselective Deprotonative Metallation Reactions of Aromatic Compounds

Journal: Current Organic Chemistry
Volume: 15 Issue: 1 Year: 2011 Page: 2340-2361
Author(s): Florence Mongin, Masanobu Uchiyama

Organic Dyes Containing A Triple Bond Spacer for Dye Sensitized Solar Cells: A Combined Experimental and Theoretical Investigation

Journal: Current Organic Chemistry
Volume: 15 Issue: 1 Year: 2011 Page: 3535-3543
Author(s): Angela Scrascia, Mariachiara Pastore, Lunxiang Yin, Rosaria Anna Picca, Michele Manca, Ying-Cen Guo, Filippo De Angelis, Fabio Della Sala, Roberto Cingolani, Giuseppe Gigli, Giuseppe Ciccarella

Five-Membered Aromatic Heterocycles in Diels-Alder Cycloadditio Reactions: Theoretical Studies as a Complement of the Experimental Researches

Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 82-87
Author(s): Romina Brasca, Claudia Della Rosa, Maria Kneeteman, Pedro M.E. Mancini

Surface Energy and Site Dependent Cohesive Energy of Ag Clusters

Journal: Current Nanoscience
Volume: 7 Issue: 3 Year: 2011 Page: 463-470
Author(s): D. Liu, Z. Wen, Q. Jiang

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