Search Result "DFT"


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

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

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

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

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

A New Proposal for the Estimation of the Aromatic Character

Journal: Letters in Organic Chemistry
Volume: 10 Issue: 4 Year: 2013 Page: 277-282
Author(s): Maurizio D`Auria

Mechanisms of Catalysis in Confined Spaces: Hydrogenation of Norbornadiene with a Rhodium Complex included in a Self-Folding Cavitand

Journal: Current Organic Chemistry
Volume: 17 Issue: 14 Year: 2013 Page: 1499-1506
Author(s): Alex Hamilton,Michael Gicquel,Pablo Ballester,Carles Bo

Design, Synthesis and Computational Studies of New Benzothiazole Substituted Quinazolines as Potential Antimicrobial Agents

Journal: Letters in Drug Design & Discovery
Volume: 10 Issue: 10 Year: 2013 Page: 957-966
Author(s): Amit B. Patel,Premlata Kumari,Suban K. Sahoo,Kishor H. Chikhalia

On the Affinity and Specificity of Quercetin for DNA

Journal: Medicinal Chemistry
Volume: 9 Issue: 2 Year: 2013 Page: 193-202
Author(s): Petar M. Mitrasinovic,Pradeep T. Palakshan,Sweta Tripathi,Awadh N. Tripathi

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