Quantum Chemical Calculation - Articles - Scientific Research Publishing

Synthesis and Evaluation of 4-Hydroxy Quinolinone Derivatives as Antioxidants of Lubricating Grease (Articles)

Modather F. Hussein, Mostafa A. Ismail, Refaat A. El-Adly

International Journal of Organic Chemistry Vol.6 No.4, December 5, 2016

DOI: 10.4236/ijoc.2016.64021 2,142 Downloads 4,471 Views Citations
Computational Stimulation and Experimental Study on Corrosion Inhibition Qualities of Emilia sonchifolia Leaf Extract for Copper (CU131729) in Hydrochloric Acid (Articles)

Raphael S. Oguike, Omolara Oni, Aisha U. Barambu, Davoud Balarak, Toma Buba, Chioma U. Okeke, Lawrence S. Momoh, Shakede Onimisi, Williams J. Nwada

Computational Chemistry Vol.9 No.1, December 7, 2020

DOI: 10.4236/cc.2021.91002 712 Downloads 2,233 Views Citations
First Principles Calculation of Magnetic Resonance Properties of Cu_2-δX (X = Se, S, Te) (Articles)

Zhipeng Shao, Chenglong Shi

Journal of Applied Mathematics and Physics Vol.9 No.6, June 17, 2021

DOI: 10.4236/jamp.2021.96085 466 Downloads 1,624 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 4,124 Downloads 10,397 Views Citations
The Magnetic Field Effects on Radially Symmetric Core-Shell-Shell Structure (Articles)

Hamidreza Simchi, Mahdi Smaeilzadeh, Mehdi H. Saani

Optics and Photonics Journal Vol.1 No.1, March 16, 2011

DOI: 10.4236/opj.2011.11002 5,028 Downloads 11,313 Views Citations
DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors (Articles)

Anil Kumar Soni, Pratibha Singh, Vishnu Kumar Sahu

Advances in Biological Chemistry Vol.10 No.1, February 6, 2020

DOI: 10.4236/abc.2020.101001 769 Downloads 2,077 Views Citations
Bonding Characteristics of TiC and TiN (Articles)

Kuiying Chen, Sami Kamran

Modeling and Numerical Simulation of Material Science Vol.3 No.1, January 21, 2013

DOI: 10.4236/mnsms.2013.31002 10,918 Downloads 17,118 Views Citations
A quantum-chemical model of the inhibition mechanismof viral DNA HIV-1 replication by Iodine complexcompounds (Articles)

Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Aleksandr I. Ilin

Natural Science Vol.3 No.7, July 27, 2011

DOI: 10.4236/ns.2011.37080 4,907 Downloads 9,340 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 6,662 Downloads 14,537 Views Citations
Interaction of Molecules of Phosphorus-Containing Inorganic Additives with Iron Surface: Quantum-Chemical Analysis and Tribotechnical Testing (Articles)

Yuri F. Migal, Vladimir I. Kolesnikov, Maria A. Savenkova, Daria N. Solodovnikova

Advances in Materials Physics and Chemistry Vol.3 No.6, October 17, 2013

DOI: 10.4236/ampc.2013.36038 3,532 Downloads 5,911 Views Citations
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 9,408 Downloads 21,854 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 5,835 Downloads 9,466 Views Citations
DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series (Articles)

Bibata Konate, Sopi Thomas Affi, Nahossé Ziao

Computational Chemistry Vol.9 No.1, December 4, 2020

DOI: 10.4236/cc.2021.91001 673 Downloads 1,779 Views Citations
Thermodynamic Equilibrium of the Saturated Fluid with a Free Surface Area and the Internal Energy as a Function of the Phase-Specific Volumes and Vapor Pressure (Articles)

Albrecht Elsner

Engineering Vol.7 No.9, September 25, 2015

DOI: 10.4236/eng.2015.79053 2,822 Downloads 4,087 Views Citations
Quantum Mechanics as a Reactive Probabilistic System (Articles)

Germano Resconi, Santanu Kumar Patro, Srecko Sorli Amrit

Journal of Applied Mathematics and Physics Vol.7 No.3, March 28, 2019

DOI: 10.4236/jamp.2019.73048 878 Downloads 1,933 Views Citations
Planck’s Oscillators at Low Temperatures and Haken’s Perturbation Approach to the Quantum Oscillators Reconsidered (Articles)

Stanisław Olszewski

Journal of Modern Physics Vol.12 No.12, October 28, 2021

DOI: 10.4236/jmp.2021.1212100 279 Downloads 1,033 Views Citations
Structure Analysis for Hydrate Models of Ethyleneimine Oligomer by Quantum Chemical Calculation (Articles)

Minoru Kobayashi, Hisaya Sato

Pharmacology & Pharmacy Vol.1 No.2, November 5, 2010

DOI: 10.4236/pp.2010.12009 6,472 Downloads 11,104 Views Citations
In silico Study on Sulfated and Non-Sulfated Carbohydrate Chains from Proteoglycans in Cnidaria and Interaction with Collagen (Articles)

Thomas Eckert, Sabine Stötzel, Monika Burg-Roderfeld, Judith Sewing, Thomas Lütteke, Nikolay E. Nifantiev, Johannes F. G. Vliegenthart, Hans-Christian Siebert

Open Journal of Physical Chemistry Vol.2 No.2, May 22, 2012

DOI: 10.4236/ojpc.2012.22017 4,994 Downloads 9,435 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 3,835 Downloads 7,740 Views Citations
Synthesis, Spectroscopic Investigations, Quantum Chemical Studies (Ab-initio & DFT) and Antimicrobial Activities of 3-(3-Chloro-4,5-dimethoxy-phenyl)-1-(4, 5-dimethoxy-2-methyl-Phenyl) prop-2-en-1-one (Articles)

Urmila H. Patel, Sahaj A. Gandhi, Vijay M. Barot, Mitesh C. Patel

Crystal Structure Theory and Applications Vol.2 No.4, December 24, 2013

DOI: 10.4236/csta.2013.24023 5,378 Downloads 9,353 Views Citations

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