First-Principles Calculations - Articles - Scientific Research Publishing

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 2,375 Downloads 3,772 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 1,845 Downloads 3,161 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 1,613 Downloads 2,777 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 1,946 Downloads 3,254 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 693 Downloads 2,261 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 298 Downloads 1,110 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 377 Downloads 1,737 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 436 Downloads 1,858 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 4,584 Downloads 7,724 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 4,778 Downloads 8,955 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 6,633 Downloads 16,715 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 3,879 Downloads 6,983 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 4,911 Downloads 9,018 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 3,135 Downloads 5,701 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 3,848 Downloads 8,318 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 3,491 Downloads 5,742 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 5,188 Downloads 8,913 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 2,427 Downloads 3,720 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 2,370 Downloads 3,806 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 669 Downloads 1,239 Views Citations

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