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Optimizing the Structure of Tetracyanoplatinate (II): A Comparison of Relativistic Density Functional Theory Methods

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 213-219
Author(s): Asmus O. Dohn,Klaus B. Moller,Stephan P. A. Sauer

Density Field Theory Approach to Design Multi-Template Imprinted Polymers for Carcinogenic PAHs Sensing

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 9 Year: 2013 Page: 682-694
Author(s): Muntazir S. Khan, Reddithota J. Krupadam

Synthesis and Template Studies of New Aza Macrocycles and one Cryptand Based on 2,6-diaminopyridine and its Computational NMR Studies Using Density Functional Theory

Journal: Letters in Organic Chemistry
Volume: 10 Issue: 4 Year: 2013 Page: 256-262
Author(s): Abbas Shockravi, Mahmood Kamali, Hadi Behzadi, Somayeh Pahlavan Moghanlo, Mahdieh Nategholeslam

Density Functional Theory, Docking, Bioisosteric Replacement, Pharmacophore Perception, Physical Chemical Analyses of the Interactions of Novel PIM-1 Inhibitors with Suitable Pharmacokinetic Properties for Cancer Treatment

Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 408-412
Author(s): Luiz R. G. Filho,Gustavo Y. Miyake,Carlos H. T. P. da Silva

Quantum Chemical Study of Fe Doped ZnO Nanoclusters

Journal: Micro and Nanosystems
Volume: 5 Issue: 1 Year: 2013 Page: 14-21
Author(s): Shamoon Ahmad Siddiqui,M.M. Abdullah

Density Functional Theory, Molecular Interaction Fields, Pharmacophore, Virtual Screening and Physical Chemistry of the Interactions of Novel Acetylcholinesterase Inhibitors in AlzheimerÂ´s Disease

Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 419-430
Author(s): Jonathan Resende de Almeida,Carlton A. Taft,Carlos Henrique Tomich de Paula da Silva

A Theoretical Study of Substitution Effect on an Electrocyclization Reaction

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 5 Year: 2013 Page: 408-412
Author(s): Mohammad Reza Zardoost, Seyyed Amir Siadati

OCWLGI Descriptors: Theory and Praxis

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 2 Year: 2013 Page: 226-232
Author(s): Andrey A. Toropov,Alla P. Toropova,Emilio Benfenati,Giuseppina Gini

Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery

Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 3 Year: 2013 Page: 396-401
Author(s): Yohsuke Hagiwara,Kazuki Ohno,Masaya Orita,Ryota Koga,Toshio Endo,Yutaka Akiyama,Masakazu Sekijima

General Theory for Multiple Input-Output Perturbations in Complex Molecular Systems. 1. Linear QSPR Electronegativity Models in Physical, Organic, and Medicinal Chemistry

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 1 Year: 2013 Page: 1713-1741
Author(s): Humberto Gonzalez-Diaz, Sonia Arrasate, Asier Gomez-SanJuan, Nuria Sotomayor, Esther Lete, Lina Besada-Porto, Juan M. Ruso

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