Molecular Modeling; Meps Maps; Orbital Frontier; Quantum Chemical Methods - Articles

Application of Hartree-Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR (Review)

Cleydson B. R. Santos, Cleison C. Lobato, Francinaldo S. Braga, Sílvia S. S. Morais, Cesar F. Santos, Caio P. Fernandes, Davi S. B. Brasil, Lorane I. S. Hage-Melim, Williams J. C. Macêdo, José C. T. Carvalho

Computational Molecular Bioscience Vol.4 No.1，March 14, 2014

DOI: 10.4236/cmb.2014.41001 9,168 Downloads 20,887 Views Citations
Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisinin (Articles)

Cleydson B. R. dos Santos, Cleison C. Lobato, Josinete B. Vieira, Davi S. B. Brasil, Alaan U. Brito, Williams J. C. Macêdo, José Carlos T. Carvalho, José C. Pinheiro

Computational Molecular Bioscience Vol.3 No.3，September 16, 2013

DOI: 10.4236/cmb.2013.33009 6,432 Downloads 13,958 Views Citations
Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations (Short Report)

Todor Dudev

Computational Chemistry Vol.2 No.2，March 26, 2014

DOI: 10.4236/cc.2014.22003 3,995 Downloads 9,951 Views Citations
The Genesis of the Quantum Theory of the Chemical Bond (Articles)

Salvatore Esposito, Adele Naddeo

Advances in Historical Studies Vol.3 No.5，December 23, 2014

DOI: 10.4236/ahs.2014.35020 5,490 Downloads 8,147 Views Citations
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation (Articles)

Juan Frau, Daniel Glossman-Mitnik

Computational Chemistry Vol.5 No.2，April 28, 2017

DOI: 10.4236/cc.2017.52006 1,283 Downloads 2,278 Views Citations
[Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods (Articles)

Krzysztof Wojciechowski, Lucjan Szuster

Computational Chemistry Vol.4 No.4，October 19, 2016

DOI: 10.4236/cc.2016.44010 2,205 Downloads 4,067 Views Citations
Evaluation of the Physical and Chemical Fertility of Soils in the Sylvopastoral Zone: Case of the Pilot Site of the National Institute of Pedology in the Commune of Kelle Gueye (Louga/Senegal) (Articles)

Niang Aliou, Ndao Mohamed Lamine

Journal of Geographic Information System Vol.14 No.5，October 24, 2022

DOI: 10.4236/jgis.2022.145028 168 Downloads 807 Views Citations
Crystal and Molecular Structure, and Spectral Characteristics of Sodium 3,5-Bis(Hydroxyimino)-1-Methyl-2,4,6-Trioxocyclohexanide (Articles)

Olga Kovalchukova, Nguyen Dinh Do, Adam Stash, Vitaly Bel’sky, Paul Strashnov, Andrew Alafinov, Oleg Volyansky, Svetlana Strashnova, Konstantin Kobrakov

Crystal Structure Theory and Applications Vol.1 No.3，December 25, 2012

DOI: 10.4236/csta.2012.13009 3,623 Downloads 7,202 Views Citations
New Orbital-Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles (Articles)

V. Zavodinsky, O. Gorkusha

Modeling and Numerical Simulation of Material Science Vol.5 No.2，April 16, 2015

DOI: 10.4236/mnsms.2015.52004 4,282 Downloads 5,842 Views Citations
Quantum molecular dynamics simulation formultifragmentation resulting from an expandingnuclear matter (Articles)

Atef Abdel-hafiez, M. A. Khalifa, A. Abd El-Daiem

Natural Science Vol.3 No.7，July 25, 2011

DOI: 10.4236/ns.2011.37082 4,906 Downloads 8,913 Views Citations
Photofading of Derivatives of Paraben (PHB) by AM1 and PM3 Methods: A Theoretical Study (Articles)

Krzysztof Wojciechowski, Lucjan Szuster

Computational Chemistry Vol.7 No.2，April 23, 2019

DOI: 10.4236/cc.2019.72003 853 Downloads 1,616 Views Citations
Structural analyses of the interactions of SoxY and SoxZ from thermo-neutrophilic Hydrogenobacter thermophilus (Articles)

Angshuman Bagchi, Tapash Chandra Ghosh

Journal of Biophysical Chemistry Vol.2 No.4，November 9, 2011

DOI: 10.4236/jbpc.2011.24047 4,534 Downloads 7,814 Views Citations
Raman Optical Activity and Raman Spectra of Amphetamine Species—Quantum Chemical Model Calculations and Experiments (Articles)

Rolf Willestofte Berg, Irene Shim, Peter Cyril White, Salim Abdali

American Journal of Analytical Chemistry Vol.3 No.6，June 21, 2012

DOI: 10.4236/ajac.2012.36054 6,744 Downloads 11,320 Views Citations
Is the RENP Process Probable for a Xe Atom Embedded in Quantum Solid? (Articles)

S. T. Nakagawa, Y. Senju

Journal of Applied Mathematics and Physics Vol.2 No.9，August 22, 2014

DOI: 10.4236/jamp.2014.29097 4,663 Downloads 5,245 Views Citations
Plasma-Electrolysis of Dinitrophenol in Gas-Liquid Boundary and Interpretation Using Molecular Orbital Theory (Articles)

Hiroshi Okawa, Hiroki Kuroda, Keiko Hirayama-Katayama, Shin-Ichiro Kojima, Tetsuya Akitsu

World Journal of Engineering and Technology Vol.7 No.1，January 31, 2019

DOI: 10.4236/wjet.2019.71010 793 Downloads 1,638 Views Citations
QM/MM Based Study of Electronic Structure of Platinum Dihalides (Articles)

Anil Kumar Soni, Swati , Vishnu Kumar Sahu

Open Journal of Applied Sciences Vol.15 No.1，January 30, 2025

DOI: 10.4236/ojapps.2025.151020 27 Downloads 114 Views Citations
DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten (Articles)

Balqees Suliman Alshareef

Open Journal of Physical Chemistry Vol.10 No.4，November 6, 2020

DOI: 10.4236/ojpc.2020.104012 672 Downloads 2,047 Views Citations
Molecular Modeling and Synthesis of Ethyl Benzyl Carbamates as Possible Ixodicide Activity (Articles)

Vázquez-Valadez Víctor Hugo, Hernández-S. Manuel Alejandro, Velázquez-S. Ana María, Rosales-H. María, Leyva-R. Marco Antonio, Prado-O. María Guadalupe, Muñoz-G. Marco Antonio, Alba-H. Fernando, Abrego Víctor, Cruz-A. Diego, Ángeles Enrique

Computational Chemistry Vol.7 No.1，December 21, 2018

DOI: 10.4236/cc.2019.71001 1,294 Downloads 3,366 Views Citations
Inundation Maps for Extreme Flood Events at the Mouth of the Danube River (Articles)

Daniela E. Nistoran Gogoase, Iuliana Armaş, Cristina S. Ionescu

International Journal of Geosciences Vol.2 No.1，February 24, 2011

DOI: 10.4236/ijg.2011.21007 5,846 Downloads 11,771 Views Citations
Flood Maps and Bank Shifting of Dharla River in Bangladesh (Articles)

Indira Bose, Umme Kulsum Navera

Journal of Geoscience and Environment Protection Vol.5 No.9，September 6, 2017

DOI: 10.4236/gep.2017.59008 1,465 Downloads 3,897 Views Citations

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