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 613 Downloads 2,504 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 4,730 Downloads 8,878 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 811 Downloads 3,051 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 8,729 Downloads 16,598 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 5,962 Downloads 11,783 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 4,906 Downloads 9,338 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 5,635 Downloads 9,576 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 5,027 Downloads 7,696 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 5,331 Downloads 9,268 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 5,566 Downloads 8,121 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
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 4,737 Downloads 7,783 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 1,354 Downloads 3,443 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 1,158 Downloads 2,731 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 188 Downloads 868 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 191 Downloads 690 Views Citations
Mapping Ab Initio Physical Theories to Computational Chemistry Methods: The Contributions of Classical Mechanics, Thermodynamics and Statistical Mechanics, Electromagnetism, Relativity, Quantum Mechanics, and Quantum Field Theory (Articles)

Chengze Yang

Open Access Library Journal Vol.13 No.1, January 27, 2026

DOI: 10.4236/oalib.1114709 88 Downloads 457 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 4,828 Downloads 5,658 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 4,267 Downloads 7,609 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 4,019 Downloads 7,699 Views Citations

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