Ab Initio Molecular Simulation - Articles - Scientific Research Publishing

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 1,371 Downloads 3,522 Views Citations
This article belongs to the Special Issue on Composite Interface and Damages
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 93 Downloads 555 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 2,529 Downloads 4,255 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 8,783 Downloads 16,700 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 6,011 Downloads 11,876 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 4,955 Downloads 9,418 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 5,684 Downloads 9,666 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 5,061 Downloads 7,776 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 5,390 Downloads 9,375 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 5,623 Downloads 8,235 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 637 Downloads 2,594 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 4,783 Downloads 8,962 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 4,779 Downloads 7,881 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 1,202 Downloads 2,834 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 831 Downloads 3,135 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 200 Downloads 917 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 214 Downloads 735 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 4,873 Downloads 5,737 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 10,433 Downloads 23,055 Views Citations
Prediction of a neutralizing epitope of a H5N1 virus hemagglutinin complexed with an antibody variable fragment using molecular dynamics simulation (Articles)

Cenmidtal C. Mulyanto, Rosari Saleh

Journal of Biophysical Chemistry Vol.2 No.3, August 9, 2011

DOI: 10.4236/jbpc.2011.23031 4,760 Downloads 9,408 Views Citations

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