Ab-Initio Calculations; Elastic Properties; Electronic Structure; Thermodynamic - Articles

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 5,391 Downloads 9,376 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
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 8,236 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
Elastic Stability and Multifunctional Properties of Wurtzite Aluminum Nitride from First Principles (Articles)

Mobisa Kemuma Deborah, Calford Odhiambo Otieno, Ketui Daniel, Otieno Ochieng Victor

Open Journal of Microphysics Vol.16 No.1, March 26, 2026

DOI: 10.4236/ojm.2026.161001 63 Downloads 409 Views Citations
Investigation of Electronic, Elastic and Dynamic Properties of AgNbO₃ and AgTaO₃ under Pressure: Ab Initio Calculation (Articles)

Sevket Simsek

World Journal of Condensed Matter Physics Vol.13 No.2, May 31, 2023

DOI: 10.4236/wjcmp.2023.132004 349 Downloads 1,382 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 810 Downloads 2,123 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
First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube (Articles)

Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li

Computational Chemistry Vol.5 No.4, October 27, 2017

DOI: 10.4236/cc.2017.54013 1,845 Downloads 4,205 Views Citations
Theoretical Study of the Structure and Vibrational Spectrum of [Zn(2-Aminothiazole)₂Cl₂] (Articles)

Rumyana Yankova

Open Access Library Journal Vol.2 No.9, September 10, 2015

DOI: 10.4236/oalib.1101864 738 Downloads 1,567 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
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
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
Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Study (Articles)

Gang Yao, Xinyou An, Hongwen Lei, Yajun Fu, Weidong Wu

Modeling and Numerical Simulation of Material Science Vol.3 No.1B, January 21, 2013

DOI: 10.4236/mnsms.2013.31B005 4,813 Downloads 8,939 Views Citations
Evaluation of Activation Energy and Thermodynamic Properties of Enzyme-Catalysed Transesterification Reactions (Articles)

Ravindra Pogaku, Jegannathan Kenthorai Raman, Gujjula Ravikumar

Advances in Chemical Engineering and Science Vol.2 No.1, December 31, 2011

DOI: 10.4236/aces.2012.21018 12,650 Downloads 22,740 Views Citations
First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH₃ (Articles)

Tao Liu, Tao Gao

Journal of Applied Mathematics and Physics Vol.11 No.4, April 28, 2023

DOI: 10.4236/jamp.2023.114073 230 Downloads 820 Views Citations
Acoustic Wave Propagation in Nanocrystalline RuCo Alloys (Articles)

Pramod Kumar Yadawa, Devraj Singh, Dharmendra Kumar Pandey, Giridhar Mishra, RajaRam Yadav

Advances in Materials Physics and Chemistry Vol.1 No.2, September 30, 2011

DOI: 10.4236/ampc.2011.12003 105,261 Downloads 110,355 Views Citations
Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure (Articles)

Mazin S. Othman

Journal of Modern Physics Vol.4 No.2, February 6, 2013

DOI: 10.4236/jmp.2013.42026 4,803 Downloads 7,897 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

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