Search Result "DFT calculations"


Hypnotic Profile of Imines from Benzimidazole Chalcones: Mechanism of Synthesis, DFT Studies and in silico Screening

Journal: Central Nervous System Agents in Medicinal Chemistry
Volume: 13 Issue: 3 Year: 2013 Page: 207-216
Author(s): Bijo Mathew,Jerad Suresh,Sockalingam Anbazhagan,Vinod Devaraji

Modeling Transition Metal Complexes in the Framework of the Spin-Crossover Phenomenon: A DFT Perspective

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 242-259
Author(s): Latevi Max Lawson Daku

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

open access plus

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

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 8 Year: 2013 Page: 590-602
Author(s): Sanchaita Rajkhowa, Iftikar Hussain, Kalyan K. Hazarika, Pubalee Sarmah, Ramesh Chandra Deka

A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner

Selective Photocatalytic Oxidation Of Benzyl Amine By O2 Into N-Benzylidenebenzylamine on Tio2 Using Visible Light

Journal: Current Organic Chemistry
Volume: 17 Issue: 21 Year: 2013 Page: 2374-2381
Author(s): Shinya Higashimoto,Yoshiaki Hatada,Ryo Ishikawa,Masashi Azuma,Yoshihisa Sakata,Hisayoshi Kobayashi

Analysis of the Magnetic Exchange Interaction in Halide-Bridged Cu(II) Binuclear Complexes: Deciphering the Paths

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 3 Issue: 3 Year: 2013 Page: 235-241
Author(s): Boris Le Guennic,Nicolas Ferré

Towards an Understanding on the Role of Precursor in the Synthesis of ZnS Nanostructures

Journal: Current Physical Chemistry
Volume: 3 Issue: 4 Year: 2013 Page: 378-385
Author(s): Felipe A. La Porta,Mateus M. Ferrer,Yuri V. B. de Santana,Cristiane W. Raubach,Valéria M. Longo,Júlio R. Sambrano,Elson Longo,Juan Andrés,Máximo S. Li,José A. Varela

Previous   Next

Go To   Results 1 - 1 of 106

Filter Result

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