Quantum Chemical Calculations - Articles - Scientific Research Publishing

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 3,881 Downloads 9,609 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 4,527 Downloads 8,638 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 4,994 Downloads 8,690 Views Citations
Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)₂Cl₂] (Articles)

Rumyana Yankova

Open Access Library Journal Vol.2 No.9，September 10, 2015

DOI: 10.4236/oalib.1101864 600 Downloads 1,072 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 1,979 Downloads 3,735 Views Citations
Reactivity of N-Methylidenemalonates of 3-Arylaminoindoles and p-Dimethylamino-N-Phenylaniline in the Course of Their Analysis by Electrospray Ionization Mass Spectrometry (Articles)

Yuri S. Nekrasov, Nikolai S. Ikonnikov, Yuri A. Borisov, Sergey S. Kiselev, Albert G. Kornienko, Valeriya S. Velezheva, Yury I. Lyakhovetsky

Int'l J. of Analytical Mass Spectrometry and Chromatography Vol.5 No.1，February 13, 2017

DOI: 10.4236/ijamsc.2017.51001 1,823 Downloads 3,070 Views Citations
Theoretical and Experimental Study of Reaction of Transesterification of Vegetable Oils in an Alcohol Environment in the SbCF and SCF Conditions with the Ultrasonic Emulsification of Reaction Mixture and the Use of Heterogeneous Catalysts (Articles)

Farid Mukhamedovich Gumerov, Rustem Aituganovich Usmanov, Sergei Valerevich Mazanov, Asiya Radifovna Gabitova, Alexandre Ivanovich Kourdiyukov, Zufar Ibragimovich Zaripov

Int'l J. of Analytical Mass Spectrometry and Chromatography Vol.5 No.2，June 30, 2017

DOI: 10.4236/ijamsc.2017.52003 1,170 Downloads 1,990 Views Citations
This article belongs to the Special Issue on Supercritical Fluids: Supercritical Fluid Extraction (SFE) and Supercritical Fluid Chromatography (SFC)
Chemical Degradation of Indigo Potassium Tetrasulfonate Dye by Advanced Oxidation Processes (Articles)

Veronica Camargo, Elba Ortiz, Hugo Solis, Carlos M. Cortes-Romero, Sandra Loera-Serna, Carlos J. Perez

Journal of Environmental Protection Vol.5 No.13，October 30, 2014

DOI: 10.4236/jep.2014.513128 5,113 Downloads 6,488 Views Citations
Photoionization Study of the 2s²2p² (¹D)ns(²D), 2s²2p² (¹D)nd(²P), 2s²2p² (¹D)nd(²S), 2s²2p² (¹S)nd²D, and 2s²2p³ (³P)np(²D) Rydberg Series of O+ Ions via the Modified Atomic Orbital Theory (Articles)

Malick Sow, Fatou Ndoye, Alassane Traoré, Abdou Diouf, Boubacar Sow, Youssou Gning, Papa Amadou Lamine Diagne

Journal of Modern Physics Vol.12 No.10，August 18, 2021

DOI: 10.4236/jmp.2021.1210086 118 Downloads 458 Views Citations
Modified Atomic Orbital Theory of the O⁺ Ion Originating from 2D⁰ and 4S⁰ Metastable States (Articles)

Malick Sow, Fatou Ndoye, Babou Diop, Alassane Traoré, Abdou Diouf, Boubacar Sow

Journal of Applied Mathematics and Physics Vol.10 No.6，June 7, 2022

DOI: 10.4236/jamp.2022.106128 84 Downloads 392 Views Citations
Modern Ab-Initio Calculations on Modified Tomas-Fermi-Dirac Theory (Articles)

Sergey Seriy

Open Journal of Modelling and Simulation Vol.3 No.3，June 24, 2015

DOI: 10.4236/ojmsi.2015.33010 5,068 Downloads 6,673 Views Citations
Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1H- 1,2,4-triazol-3-amine (Articles)

Jelena Tamuliene, Jonas Sarlauskas, Svajone Bekesiene

American Journal of Analytical Chemistry Vol.8 No.2，February 4, 2017

DOI: 10.4236/ajac.2017.82010 1,787 Downloads 2,854 Views Citations
This article belongs to the Special Issue on Chemical Structure Analysis
Estimation of the Temperature in the Weld Penetration Channel in Electron Beam Welding (Articles)

D. N. Trushnikov, E. S. Salomatova, V. Ya. Belenkiy

Journal of Power and Energy Engineering Vol.1 No.7，November 28, 2013

DOI: 10.4236/jpee.2013.17009 3,331 Downloads 5,527 Views Citations
Circular Scale of Time as a Guide for the Schrödinger Perturbation Process of a Quantum-Mechanical System (Articles)

Stanisław Olszewski

World Journal of Mechanics Vol.9 No.5，May 16, 2019

DOI: 10.4236/wjm.2019.95009 589 Downloads 1,268 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 488 Downloads 1,142 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 4,480 Downloads 8,531 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 6,243 Downloads 13,667 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 3,202 Downloads 5,132 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 8,746 Downloads 20,111 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 4,900 Downloads 7,128 Views Citations

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