Search Result "Huckel method"

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

How Can We Explain the Stability of Conjugated Hydrocarbon- and Heterosubstituted Networks by Topological Descriptors?

Journal: Current Computer-Aided Drug Design
Volume: 6 Issue: 4 Year: 2010 Page: 225-234
Author(s): Haruo Hosoya

Profiling the Structural Determinants of Heteroarylnitrile Scaffold-Based Derivatives as Falcipain-2 Inhibitors by In Silico Methods

Journal: Current Medicinal Chemistry
Volume: 20 Issue: 1 Year: 2013 Page: 2032-2042
Author(s): Jinghui Wang, Yan Li, Yinfeng Yang, Shuwei Zhang, Ling Yang

Study of Length-Dependent Tunneling Magnetoresistance in Two Phenyl Based Molecules

Journal: Current Physical Chemistry
Volume: 4 Issue: 3 Year: 2014 Page: 285-289
Author(s): S. Ramezani Akbarabadi, Z. Golsanamlou, H. Rahimpour Soleimani

Ag+-selective poly(vinyl chloride) Membrane Electrode Based on [N,N- ethylenebis-(3-methoxy salicylaldimine)]

Journal: Current Analytical Chemistry
Volume: 7 Issue: 2 Year: 2011 Page: 136-145
Author(s): C. Topcu, F. Coldur, M. Andac, I. Isildak, N. Senyuz, H. Bati

Research Article

3D-QSAR and Molecular Docking Studies of Pyrazole Derivatives as Inhibitors of Enoyl Acyl Carrier Protein Reductase from Mycobacterium tuberculosis

Journal: Letters in Drug Design & Discovery
Volume: 14 Issue: 4 Year: 2017 Page: 414-433
Author(s): Sheshagiri R. Dixit, Shrinivas D. Joshi, V. H. Kulkarni, Tejraj M. Aminabhavi

Research Article

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 868-881
Author(s): Yueping Wang,Jie Chang,Jiangyuan Wang,Peng Zhong,Yufang Zhang,Christopher Cong Lai,Yanping He

Review Article

Computer-aided Drug Design Applied to Parkinson Targets

Journal: Current Neuropharmacology
Volume: 16 Issue: 6 Year: 2018 Page: 865-880
Author(s): Hamilton M. Ishiki,Jose Maria Barbosa Filho,Marcelo S. da Silva,Marcus T. Scotti,Luciana Scotti

The Fundamentals of Molecular Simulations

Ebook: A Journey Through Water: A Scientific Exploration of The Most Anomalous Liquid on Earth

Volume: 1 Year: 2017
Author(s): Jestin Baby Mandumpal
Doi: 10.2174/9781681084237117010006

A DFT Study of the Reactivity Indexes of Ionic [4 + 2+] Diels-Alder Cycloaddition to Nitrilium and Immonium Ions

Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 104-107
Author(s): Raquel Castillo, Juan Andres

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