First-Principles Calculations - Articles - Scientific Research Publishing

Application of GC/EIMS in Combination with Semi-Empirical Calculations for Identification and Investigation of Some Volatile Components in Basil Essential Oil (Articles)

Mamoun S. M. Abd El-Kareem, Mohamed Abd El Fattah Rabbih, Ezzat Taha Mohamed Selim, Elsherbiny Abd El-monem Elsherbiny, Ayman Yasen El-Khateeb

International Journal of Analytical Mass Spectrometry and Chromatography Vol.4 No.1, March 30, 2016

DOI: 10.4236/ijamsc.2016.41002 5,398 Downloads 10,002 Views Citations
Comparative Molecular Mechanics and Quantum Mechanics Study of Monohydration of Nucleic Acid Bases (Articles)

Job Lino-Pérez, Eduardo González-Jiménez, Alexandra Deriabina, Martha Velasco, Valery I. Poltev

Journal of Biophysical Chemistry Vol.7 No.2, May 17, 2016

DOI: 10.4236/jbpc.2016.72005 2,488 Downloads 4,171 Views Citations
Photochemical Reactions of Microcystin-LR Following Irradiation with UV Light (Articles)

Yoshihiro Mizukami

Open Journal of Physical Chemistry Vol.6 No.4, October 25, 2016

DOI: 10.4236/ojpc.2016.64008 1,974 Downloads 3,625 Views Citations
Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube (Articles)

Afshin Abbasi, Hossein Mostaanzadeh, Reza Safari, Ebrahim Honarmand

Computational Chemistry Vol.5 No.1, December 6, 2016

DOI: 10.4236/cc.2017.51001 1,742 Downloads 3,225 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 2,096 Downloads 3,757 Views Citations
This article belongs to the Special Issue on Chemical Structure Analysis
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores (Articles)

Regina Westphal, Jorge Welton de Souza Pina, Juliana Panceri Franco, Josimar Ribeiro, Maicon Delarmelina, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Sandro José Greco

Advances in Chemical Engineering and Science Vol.10 No.4, September 22, 2020

DOI: 10.4236/aces.2020.104024 859 Downloads 2,786 Views Citations
Structural, Theoretical and Biological Studies of (Z)-3-Amino-N-(3-Amino Pyrazine-2-Carbonyl) Pyrazine-2-Carbohydrazonic Acid (APA; L) and Its Cu²⁺, Co²⁺, Pt⁴⁺ and Pd²⁺ Chelates (Articles)

Mosaad R. Mlahi, Mohsen M. Mostafa

Open Journal of Inorganic Chemistry Vol.11 No.4, October 27, 2021

DOI: 10.4236/ojic.2021.114010 443 Downloads 1,550 Views Citations
Calculation of Aerodynamic Characteristics of Hypersonic Vehicles Based on the Surface Element Method (Articles)

Tianqiang Huang, Guoyi He, Qi Wang

Advances in Aerospace Science and Technology Vol.7 No.2, May 27, 2022

DOI: 10.4236/aast.2022.72007 496 Downloads 2,386 Views Citations
Euler’s Forgotten Equation of the Center (Articles)

Sylvio R. Bistafa

Advances in Historical Studies Vol.10 No.1, March 15, 2021

DOI: 10.4236/ahs.2021.101005 571 Downloads 2,414 Views Citations
Modified atomic orbital theory applied to the calculation of high-lying ₂(K,T)_n^±1,3P° rydberg series of he-like ions (Articles)

Ibrahima Sakho

Natural Science Vol.4 No.1, December 31, 2011

DOI: 10.4236/ns.2012.41011 4,733 Downloads 8,289 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
A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum (Articles)

Nicolay I. Dodoff

Computational Molecular Bioscience Vol.2 No.2, June 29, 2012

DOI: 10.4236/cmb.2012.22004 6,915 Downloads 17,577 Views Citations
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
Synthesis, Structural Study and Spectroscopic Characterization of a Quinolin-8-Yloxy Derivative with Potential Biological Properties (Articles)

Elida Romano, María V. Castillo, Jorgelina L. Pergomet, Juan Zinczuk, Silvia A. Brandán

Open Journal of Synthesis Theory and Applications Vol.2 No.1, January 28, 2013

DOI: 10.4236/ojsta.2013.21002 5,090 Downloads 9,477 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 6,126 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 3,661 Downloads 6,131 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 4,167 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

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