Search Result "DFT calculation"


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

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

Catalytic Effect of Organoaluminium Chloride Reagents on the Dienophilic Reactivity of Indolizine and 2-Phosphaindolizine towards [2+4] Cycloaddition: A DFT Investigation

Journal: Current Catalysis
Volume: 1 Issue: 2 Year: 2012 Page: 93-99
Author(s): Neelima Gupta,Rajendra K. Jangid,Raj K. Bansal,Moritz von Hopffgarten

A DFT Study on the Mechanism of Samarium (II)-catalyzed Cyclopropanation Synthesis with α,β -unsaturated Carboxylic Acids, Alcohols and Amides

Journal: Current Organic Chemistry
Volume: 16 Issue: 16 Year: 2012 Page: 1934-1941
Author(s): Xinghui Zhang,Zhiyuan Geng,Yongcheng Wang,Dongmei Wang,Xiufang Hou

Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

Journal: Current Medicinal Chemistry
Volume: 19 Issue: 30 Year: 2012 Page: 5219-5225
Author(s): A. Poater,A.G. Saliner,L. Cavallo,M. Poch,M. Sola,A.P. Worth

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

Regio- and Diastereoselective Nitroso Diels-Alder Cycloaddition Reactions of 3-dienyl-2-azetidinones with Nitrosoarenes

Journal: Letters in Organic Chemistry
Volume: 9 Issue: 6 Year: 2012 Page: 411-421
Author(s): Amit Anand,Gaurav Bhargava,Pardeep Singh,Saloni Mehra,Vipan Kumar,Mohinder P. Mahajan,Parvesh Singh,Krishna Bisetty

Induced Fit Docking (IFD) Study of the Solid State Structure of (2E)-1-(5- bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one – Fragment Based Design Approach for Human Aldose Reductase Inhibition

Journal: Letters in Drug Design & Discovery
Volume: 9 Issue: 8 Year: 2012 Page: 789-796
Author(s): Suresh B. Vepuri,H. C. Devarajegowda,S. Anbazhagan,Y. Rajendra Prasad

Previous   Next

Go To   Results 1 - 1 of 88

Filter Result

Volume Year
Content Type
Ads
© 2024 Bentham Science Publishers | Privacy Policy