Search Result "DFT analysis."


The Efficacy of Conceptual DFT Descriptors and Docking Scores on the QSAR Models of HIV Protease Inhibitors

Journal: Medicinal Chemistry
Volume: 8 Issue: 5 Year: 2012 Page: 811-825
Author(s): Hemant Kumar Srivastava,Chinmayee Choudhury,G. Narahari Sastry

Polar Diels-Alder Reactions Developed in a Protic Ionic Liquid: 3-Nitroindole as Dienophile. Theoretical Studies Using DFT Methods

Journal: Letters in Organic Chemistry
Volume: 9 Issue: 1 Year: 2012 Page: 691-695
Author(s): Claudia D. D. Rosa, Carla M. Ormachea, Ana S. Sonzogni, Maria N. Kneeteman, Luis R. Domingo, Pedro M. E. Mancini

Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches

Journal: Nanoscience & Nanotechnology-Asia
Volume: 2 Issue: 1 Year: 2012 Page: 2-10
Author(s): Bakhtiyor Rasulev,Marquita Watkins,Melissa Theodore,Joany Jackman,Jerzy Leszczynski

In Silico Methods Applied in Food Chemistry: A Short Review with Bitter and Mutagenic Compounds

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 5 Year: 2012 Page: 527-534
Author(s): Luciana Scotti, Hamilton Ishiki, Marcelo J.P. Ferreira, Francisco J.B.M. Junior, Vicente de P. Emerenciano,Marcelo S. Silva, Marcus T. Scotti

Understanding the Bond Formation in Hetero-Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine

Journal: Current Organic Chemistry
Volume: 16 Issue: 1 Year: 2012 Page: 2343-2351
Author(s): Luis R. Domingo, Patricia Perez, M. Jose Aurell, Jose A. Saez

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

Relationship Between Phenol-Induced Cytotoxicity and Experimental Inhibition Rate Constant or a Theoretical Parameter

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 12 Issue: 6 Year: 2012 Page: 477-490
Author(s): S. Fujisawa,Y. Kadoma

Conformations of Lower-Size Large Cyclodextrins (DP from 10 to 30) Derived from Conformational Search with Molecular Dynamics and Principal Component Analysis

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 413-442
Author(s): Petko Ivanov

Axial D3-trishomocubane Derivatives with Potential: Dreams or Reality?

Journal: Current Organic Chemistry
Volume: 16 Issue: 22 Year: 2012 Page: 2623-2651
Author(s): Dmitry I. Sharapa,Igor A. Levandovskiy,Tatyana E. Shubina

Recent Advances in the Modeling, Simulation and Estimation of the Wireless Propagation Channel

Journal: Recent Patents on Computer Science
Volume: 5 Issue: 2 Year: 2012 Page: 117-133
Author(s): Konstantinos B. Baltzis

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