Ab-initio Method - Articles - Scientific Research Publishing

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 8,486 Downloads 15,847 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 4,602 Downloads 8,725 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 1,132 Downloads 2,756 Views Citations
This article belongs to the Special Issue on Composite Interface and Damages
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 5,696 Downloads 11,213 Views Citations
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 5,367 Downloads 8,939 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 4,831 Downloads 7,167 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 5,147 Downloads 8,585 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 5,271 Downloads 6,939 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 2,351 Downloads 3,693 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 457 Downloads 1,650 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 4,533 Downloads 8,309 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 4,584 Downloads 7,091 Views Citations
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 982 Downloads 2,138 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 628 Downloads 2,195 Views Citations
Maxwell Equations and Magnetic Monopoles (Articles)

Sebastiano Tosto

Journal of Applied Mathematics and Physics Vol.12 No.3，March 19, 2024

DOI: 10.4236/jamp.2024.123046 84 Downloads 371 Views Citations
Convergence Issues Associated with Cutoff Energies and Ab Initio Studies of Adsorption of CO on W and Pt (Articles)

Sathya Hanagud, Roussislava Zaharieva

Journal of Materials Science and Chemical Engineering Vol.12 No.3，March 28, 2024

DOI: 10.4236/msce.2024.123001 71 Downloads 251 Views Citations
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 9,451 Downloads 20,292 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 636 Downloads 1,595 Views Citations
Algorithmic Methods for Concave Optimization Problems (Articles)

Xu Zhang, Xue Tian, Chen Wang, Tao Li

American Journal of Industrial and Business Management Vol.7 No.7，July 19, 2017

DOI: 10.4236/ajibm.2017.77067 1,031 Downloads 1,994 Views Citations
Knowledge and practice of periodic abstinence among women in India (Articles)

Begum Shahina, Dwivedi Sada Nand, Mittal Suneeta, Pandey Arvind

Open Journal of Preventive Medicine Vol.3 No.4，June 26, 2013

DOI: 10.4236/ojpm.2013.34045 5,053 Downloads 6,969 Views Citations

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