Search Result "DFT"


Research Article

Electronic, Thermochemistry and Vibrational Properties for Single-walled Carbon Nanotubes

Journal: Nanoscience & Nanotechnology-Asia
Volume: 8 Issue: 2 Year: 2018 Page: 233-239
Author(s): Fouad N. Ajeel,Mohammed H. Mohammed,Alaa M. Khudhair

Review Article

Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation

Journal: Current Organic Chemistry
Volume: 22 Issue: 1 Year: 2018 Page: 973-986
Author(s): Bojana D. Ostojic,Dragana S. Dordevic

Research Article

Analysis of the S1 ← S0 and D0 ← S1 Band Systems in the Picolines by Means of Resonance Enhanced Multi Photon Ionization (REMPI) and Mass Analyzed Threshold Ionization (MATI) Spectroscopy

Journal: Current Physical Chemistry
Volume: 8 Issue: 1 Year: 2018 Page: 58-83
Author(s): Niklas Helle,Sascha Kruger,Jurgen Grotemeyer

Research Article

Molecular Highlights about Leishmanicidal Activity and Cytotoxicity of Quinoxaline Derivatives: A Combination of Ligand-based QSAR/QSTR Approaches

Journal: Letters in Drug Design & Discovery
Volume: 15 Issue: 1 Year: 2018 Page: 1329-1345
Author(s): Joseph W. Castro Silva,Aline A. Santos,Edilson B. Alencar Filho

Research Article

Synthesis of Novel α-amidino Carboxylic Acids and their Use as H-Bond Catalysts in Strecker Reaction

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 8 Year: 2018 Page: 609-614
Author(s): Zahra Zaghari,Javad Azizian

Research Article

Competitive Inhibition of Quercetin and Apigenin at the ATP Binding site of D-Alanine-D-Alanine Ligase of Helicobacter pylori – A Molecular Modeling Approach

Journal: Current Biotechnology
Volume: 7 Issue: 5 Year: 2018 Page: 340-348
Author(s): Salam Pradeep Singh,Chandrabose Selvaraj,Bolin Kumar Knowar,Sanjeev Kumar Singh,Chingakham Brajakishor Singh,Dinabandhu Sahoo

Research Article

High Throughput Screening Based Highly Potent Sulfonylbenzamide Anti-diabetic Drug

Journal: Current Drug Therapy
Volume: 13 Issue: 2 Year: 2018 Page: 162-173
Author(s): Sayantan Pradhan,Chittaranjan Sinha

Research Article

Structure-based Virtual Screening, Docking and Molecular Dynamics Simulation Studies on Human Telomerase Reverse Transcriptase (hTERT) Inhibitors

Journal: Current Biotechnology
Volume: 7 Issue: 2 Year: 2018 Page: 115-124
Author(s): C. Shruthi Sureshan,Seethalakshmi Sakthivel,S.K.M. Habeeb

Review Article

Application of Computational Techniques to Unravel Structure-Function Relationship and their Role in Therapeutic Development

Journal: Current Topics in Medicinal Chemistry
Volume: 18 Issue: 2 Year: 2018 Page: 1769-1791
Author(s): Tara Chand Yadav,Amit Kumar Srivastava,Arpita Dey,Naresh Kumar,Navdeep Raghuwanshi,Vikas Pruthi

Research Article

Carbon-Cobalt Nanostructures as an Efficient Adsorbent of Malachite Green

Journal: Nanoscience & Nanotechnology-Asia
Volume: 8 Issue: 2 Year: 2018 Page: 263-280
Author(s): Hassan H. Hammud,Bassem El Hamaoui,Nada H. Noubani,Xingliang Feng,Zhong-Shuai Wu,Klaus Mullen,Khurshid Ayub

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