Ab Initio Calculation - Articles - Scientific Research Publishing

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 480 Downloads 1,750 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 4,558 Downloads 8,368 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 666 Downloads 2,313 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 8,530 Downloads 15,953 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 5,729 Downloads 11,265 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 4,622 Downloads 8,767 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 5,388 Downloads 9,003 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 4,855 Downloads 7,216 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 5,169 Downloads 8,646 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 5,318 Downloads 7,100 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 2,366 Downloads 3,743 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 4,611 Downloads 7,171 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 1,152 Downloads 2,815 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 1,008 Downloads 2,204 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 101 Downloads 428 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 83 Downloads 287 Views Citations
Is the RENP Process Probable for a Xe Atom Embedded in Quantum Solid? (Articles)

S. T. Nakagawa, Y. Senju

Journal of Applied Mathematics and Physics Vol.2 No.9，August 22, 2014

DOI: 10.4236/jamp.2014.29097 4,655 Downloads 5,222 Views Citations
Electronic Structure with Rovibrationl and Dipole Moment Study of the NiO Molecule (Articles)

Khalil Badreddine, Nayla El-Kork, Mahmoud Korek

Journal of Modern Physics Vol.3 No.8，August 16, 2012

DOI: 10.4236/jmp.2012.38110 4,072 Downloads 7,018 Views Citations
Theoretical Study with Rovibrational and Dipole Moment Calculation of the SiO Molecule (Articles)

Khalil Badreddine, Nayla El-Kork, Mahmoud Korek

Journal of Modern Physics Vol.4 No.1，January 28, 2013

DOI: 10.4236/jmp.2013.41014 3,879 Downloads 7,199 Views Citations
Electronic Structure and Spectroscopic Studies of the Molecule ScS (Articles)

Rawad Halabi, Mahmoud Korek

Journal of Modern Physics Vol.6 No.5，April 9, 2015

DOI: 10.4236/jmp.2015.65059 3,202 Downloads 4,117 Views Citations

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