Ab Initio Calculations - Articles - Scientific Research Publishing

Structure and Bonding of Nanolayered Ternary Phosphides (Articles)

Abdelkader Yakoubi, Hanane Mebtouche, Mohamed Ameri, Bachir Bouhafs

Materials Sciences and Applications Vol.2 No.10，October 17, 2011

DOI: 10.4236/msa.2011.210187 5,195 Downloads 8,708 Views Citations
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO₃ Rhombohedral Perovskite (Articles)

Abdelkader Boudali, Fatiha Saadaoui, Mostefa Zemouli, Mohamed Driss Khodja, Kadda Amara

Advances in Materials Physics and Chemistry Vol.3 No.2，June 5, 2013

DOI: 10.4236/ampc.2013.32020 4,926 Downloads 8,162 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 5,009 Downloads 6,488 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 2,227 Downloads 3,316 Views Citations
First Principle Study of Cubic SrMO₃ Perovskites (M = Ti, Zr, Mo, Rh, Ru) (Articles)

Avinash Daga, Smita Sharma, K. S. Sharma

Journal of Modern Physics Vol.2 No.8，August 31, 2011

DOI: 10.4236/jmp.2011.28095 8,093 Downloads 15,364 Views Citations
One-Electron-Addition to Pentavalent Phosphorus with the Phosphorus-Chlorine Bond as Acceptor Introducing a Fundamental Distinction in Substitution Mechanism between S_N2(P) and S_N2(C) (Articles)

Henk M. Buck

Open Journal of Physical Chemistry Vol.9 No.3，August 30, 2019

DOI: 10.4236/ojpc.2019.93010 522 Downloads 1,246 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 4,449 Downloads 8,448 Views Citations
A model study on the stacking interaction of phenanthroline ligand with nucleic acid base pairs: An ab initio, MP2 and DFT studies (Articles)

Pankaj Hazarika, Bipul Bezbaruah, Pranjali Das, Okhil Kumar Medhi, Chitrani Medhi

Journal of Biophysical Chemistry Vol.2 No.2，June 2, 2011

DOI: 10.4236/jbpc.2011.22019 5,412 Downloads 10,831 Views Citations
First Principles Study of Structural and Electronic Properties of O_xS₁_-_xZn Ternary Alloy (Articles)

Mohammed Ameri, Daho Salah Eddine, Mokhtar Sebane, Keltouma Boudia, Yarub Al-Douri, Ali Bentouaf, Djelloul Hachemane, Bachir Bouhafs, Amina Touia

Materials Sciences and Applications Vol.4 No.1，January 24, 2013

DOI: 10.4236/msa.2013.41008 4,646 Downloads 7,036 Views Citations
Chalcogen Bonds in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD) (Articles)

Albert S. Lundemba, Dikima D. Bibelayi, Philippe V. Tsalu, Peter A. Wood, Jason Cole, Jean S. Kayembe, Zephirin G. Yav

Crystal Structure Theory and Applications Vol.10 No.4，November 11, 2021

DOI: 10.4236/csta.2021.104005 240 Downloads 956 Views Citations
Spin-Orbit Electronic Structure of the ScBr Molecule (Articles)

Alaa Hamdan, Mahmoud Korek

Journal of Modern Physics Vol.2 No.10，October 27, 2011

DOI: 10.4236/jmp.2011.210146 4,346 Downloads 7,974 Views Citations
Theoretical investigation of the dispersion interaction in argon dimer and trimer (Articles)

Abdullah H. Quasti, Walid I. Hassan

Journal of Biophysical Chemistry Vol.4 No.2，May 24, 2013

DOI: 10.4236/jbpc.2013.42013 4,367 Downloads 6,856 Views Citations
Computational and Experimental Analyses of Detachment Force at the Interface between Carbon Fibers and Epoxy Resin (Articles)

Kazuki Mori, Nobuhiko Matsumoto, Sukeharu Nomoto, Kenji Tsuruta

Open Journal of Composite Materials Vol.7 No.4，July 27, 2017

DOI: 10.4236/ojcm.2017.74011 964 Downloads 2,278 Views Citations
This article belongs to the Special Issue on Composite Interface and Damages
Water Molecules in the Carbon C60 Confined Space (Articles)

M. Baskar, N. Sathyan, T. R. Gopalakrishnan Nair

Journal of Biophysical Chemistry Vol.9 No.2，May 31, 2018

DOI: 10.4236/jbpc.2018.92002 849 Downloads 1,881 Views Citations
Hydrogen Bonds of C=S, C=Se and C=Te with C-H in Small-Organic Molecule Compounds Derived from the Cambridge Structural Database (CSD) (Articles)

Dikima D. Bibelayi, Albert S. Lundemba, Philippe V. Tsalu, Pitchouna I. Kilunga, Jules M. Tshishimbi, Zéphirin G. Yav

Crystal Structure Theory and Applications Vol.11 No.1，December 23, 2021

DOI: 10.4236/csta.2022.111001 348 Downloads 1,422 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 4,240 Downloads 5,378 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 2,271 Downloads 3,365 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 2,248 Downloads 3,468 Views Citations
This article belongs to the Special Issue on Surface Physics
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4，March 20, 2017

DOI: 10.4236/jmp.2017.84037 1,500 Downloads 2,356 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Cell-PLoc 2.0: an improved package of web-servers for predicting subcellular localization of proteins in various organisms (Articles)

Kuo-Chen Chou, Hong-Bin Shen

Natural Science Vol.2 No.10，October 29, 2010

DOI: 10.4236/ns.2010.210136 8,679 Downloads 19,140 Views Citations

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