DFT Calculations - Articles - Scientific Research Publishing

Melting of Argon Cluster: Dependence of Caloric Curves on MD Simulation Parameters (Articles)

Mohamed Tabti, Adil Eddahbi, Said Ouaskit, Lahcen Elarroum

World Journal of Condensed Matter Physics Vol.2 No.3, August 31, 2012

DOI: 10.4236/wjcmp.2012.23023 4,075 Downloads 7,455 Views Citations
An Adjusted Model for Simple 1,2-Dyotropic Reactions. Ab Initio MO and VB Considerations (Articles)

Henk M. Buck

Open Journal of Physical Chemistry Vol.3 No.3, August 6, 2013

DOI: 10.4236/ojpc.2013.33015 3,327 Downloads 6,127 Views Citations
Construction of Periodic Solutions of One Class Nonautonomous Systems of Differential Equations (Articles)

Alexander N. Pchelintsev

Journal of Applied Mathematics and Physics Vol.1 No.3, August 23, 2013

DOI: 10.4236/jamp.2013.13001 4,058 Downloads 8,805 Views Citations
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 3,662 Downloads 6,133 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 9,352 Views Citations
Fine Structure Analysis of the Configuration System of V II. Part I: Even-Parity Levels (Articles)

Safa Bouazza, Richard A. Holt, David S. Rosner, Nathan M. R. Armstrong

Journal of Modern Physics Vol.5 No.7, April 29, 2014

DOI: 10.4236/jmp.2014.57061 2,555 Downloads 4,168 Views Citations
This article belongs to the Special Issue on Surface Physics
Fine Structure Analysis of the Configuration System of V II. Part II: Odd-Parity Levels (Articles)

Safa Bouazza, Richard A. Holt, David S. Rosner, Nathan M. R. Armstrong

Journal of Modern Physics Vol.5 No.7, April 29, 2014

DOI: 10.4236/jmp.2014.57062 2,497 Downloads 4,225 Views Citations
This article belongs to the Special Issue on Surface Physics
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 734 Downloads 1,537 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 2,336 Downloads 4,572 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

International Journal of Analytical Mass Spectrometry and Chromatography Vol.5 No.1, February 13, 2017

DOI: 10.4236/ijamsc.2017.51001 2,118 Downloads 3,794 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

International Journal of Analytical Mass Spectrometry and Chromatography Vol.5 No.2, June 30, 2017

DOI: 10.4236/ijamsc.2017.52003 1,387 Downloads 2,744 Views Citations
This article belongs to the Special Issue on Supercritical Fluids: Supercritical Fluid Extraction (SFE) and Supercritical Fluid Chromatography (SFC)
Gas Phase Activation of Methane Molecule with Lead Benzene Dication Complex Ion, [Pb(Benzene)₂]²⁺ (Articles)

Joseph K. Koka

Materials Sciences and Applications Vol.10 No.2, January 29, 2019

DOI: 10.4236/msa.2019.102009 793 Downloads 1,657 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 775 Downloads 1,986 Views Citations
A Thematic Analysis on Vedic Mathematics and Its Importance (Articles)

Sher Singh Raikhola, Dinesh Panthi, Eka Ratna Acharya, Kanhaiya Jha

Open Access Library Journal Vol.7 No.8, August 28, 2020

DOI: 10.4236/oalib.1106665 1,790 Downloads 9,965 Views Citations
Multi-Energy Gamma-Ray Attenuations for Non-Destructive Detection of Hazardous Materials (Articles)

Kaylyn Olshanoski, Chary Rangacharyulu

Journal of Modern Physics Vol.13 No.1, January 26, 2022

DOI: 10.4236/jmp.2022.131005 322 Downloads 1,596 Views Citations
Dating the Birth of Jesus Christ on Hanukkah (Articles)

Liberato De Caro, Fernando La Greca, Emilio Matricciani

Open Journal of Social Sciences Vol.10 No.10, September 26, 2022

DOI: 10.4236/jss.2022.1010020 392 Downloads 45,324 Views Citations
Increasing the Contribution of Specially Protected Natural Areas to the Socio-Economic Development of Regions (Articles)

Shevchuk Anatoly Vasilyevich

Open Journal of Social Sciences Vol.13 No.5, May 30, 2025

DOI: 10.4236/jss.2025.135034 64 Downloads 392 Views Citations
A Theoretical Study of Tris-(o-benzoquinonediimine)-First-Row Divalent Transition Metal Complexes (Articles)

Mohammad Abdul Matin, Samiran Bhattacharjee, Anwar Hossain

Advances in Chemical Engineering and Science Vol.13 No.2, April 21, 2023

DOI: 10.4236/aces.2023.132013 302 Downloads 1,172 Views Citations
Interconversion between Planar-Triangle, Trigonal-Pyramid and Tetrahedral Configurations of Boron (B(OH)₃ -B(OH)₄^- ), Carbon (CH₃⁺ -CH₃X) and for the Group 15 Elements as Nitrogen (NH₃-NH₄⁺ ). A Modelling Description with Ab Initio Results and Pressure-Induced Experimental Evidence (Articles)

Henk M. Buck

Open Journal of Physical Chemistry Vol.5 No.1, January 20, 2015

DOI: 10.4236/ojpc.2015.51001 4,918 Downloads 6,582 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9, September 29, 2016

DOI: 10.4236/msa.2016.79047 1,934 Downloads 4,653 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research

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