Density-Functional Theory; Electronic Structure; Optical Properties; Rocksalt CdO - Articles

Phase Behavior of Sphere-Forming Triblock Copolymers in Films (Articles)

Hong-Ge Tan, Qing-Gong Song, Xin-Huan Yang, Ya-Jing Deng

Open Journal of Applied Sciences Vol.2 No.3，September 28, 2012

DOI: 10.4236/ojapps.2012.23023 3,753 Downloads 6,724 Views Citations
Physical Properties of CrSb/InP(001): Effect of Interface in Half-Metallic (Articles)

Arash Boochani, Shahram Solymani, Sahar Rezaee, Negin Beryani Nezafat, Sara Fakhrai Tadayon, Amin Aminian

World Journal of Nano Science and Engineering Vol.3 No.3，September 5, 2013

DOI: 10.4236/wjnse.2013.33011 4,495 Downloads 6,814 Views Citations
The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys (Articles)

Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Mehmet Nurullah Secuk, Bahattin Erdinc, Harun Akkus

Journal of Modern Physics Vol.5 No.15，September 30, 2014

DOI: 10.4236/jmp.2014.515155 4,362 Downloads 5,233 Views Citations
First-Principles Study on Cation-Antisite Defects of Stannate and Titanate Pyrochlores (Articles)

Lianju Chen, Xue Su, Yuhong Li

Open Access Library Journal Vol.1 No.3，June 6, 2014

DOI: 10.4236/oalib.1100516 1,309 Downloads 2,167 Views Citations
Electronic Properties of NbSe₂ over Graphene: A Meticulous Theoretical Analysis (Articles)

Donald Homero Galvan, Joel Antúnez-García, Sergio Fuentes Moyado

Open Access Library Journal Vol.4 No.5，May 11, 2017

DOI: 10.4236/oalib.1103512 933 Downloads 1,819 Views Citations
Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT (Articles)

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Computational Chemistry Vol.6 No.3，July 23, 2018

DOI: 10.4236/cc.2018.63004 1,259 Downloads 2,396 Views Citations
Computational Analysis of a Series of Chlorinated Chalcone Derivatives (Articles)

Bradley O. Ashburn

Computational Chemistry Vol.7 No.4，October 16, 2019

DOI: 10.4236/cc.2019.74008 823 Downloads 2,257 Views Citations
Inhibition Performance of Some Sulfonylurea on Copper Corrosion in Nitric Acid Solution Evaluated Theoretically by DFT Calculations (Articles)

Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey

Open Journal of Physical Chemistry Vol.10 No.3，August 3, 2020

DOI: 10.4236/ojpc.2020.103008 628 Downloads 1,589 Views Citations
Hydrogen Adsorption Mechanism of SiC Nanocones (Articles)

M. A. Al-Khateeb, A. A. El-Barbary

Graphene Vol.9 No.1，January 31, 2020

DOI: 10.4236/graphene.2020.91001 561 Downloads 1,525 Views Citations
First-Principles Calculations on Novel Rb-Based Halide Double Perovskites Alloys for Spintronics and Optoelectronic Applications (Articles)

Saadi Berri, Nadir Bouarissa

Optics and Photonics Journal Vol.14 No.1，January 31, 2024

DOI: 10.4236/opj.2024.141001 119 Downloads 555 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 5,184 Downloads 8,698 Views Citations
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies (Articles)

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1，January 5, 2021

DOI: 10.4236/cc.2021.91003 526 Downloads 1,663 Views Citations
Gaussian beam with non-spiral optical vortex (Articles)

Xiu-Min Gao, Song Hu, Jin-Song Li, Han-Ming Guo, Jian Wang, Song-Lin Zhuang

Natural Science Vol.2 No.3，April 12, 2010

DOI: 10.4236/ns.2010.23031 6,285 Downloads 11,430 Views Citations
Structural and Electronic Properties of Bixo₃ (X = Mn, Fe, Cr) (Articles)

Djillali Bensaid, Nour-Eddine Benkhettou, Ali Kourdassi

Journal of Modern Physics Vol.2 No.7，July 11, 2011

DOI: 10.4236/jmp.2011.27075 8,173 Downloads 17,556 Views Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1，March 28, 2012

DOI: 10.4236/ojss.2012.21009 4,854 Downloads 8,109 Views Citations
Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study (Articles)

Remi Geiger, Sabine H. L. Klapp

Journal of Modern Physics Vol.4 No.3A，March 29, 2013

DOI: 10.4236/jmp.2013.43A056 4,265 Downloads 7,038 Views Citations
This article belongs to the Special Issue on Density Functional Theory
DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical (Articles)

Eisuke Shimizu, Ryota Hoshino, Kazuya Nomura, Victor I. Danilov, Noriyuki Kurita

Journal of Modern Physics Vol.4 No.3A，March 29, 2013

DOI: 10.4236/jmp.2013.43A062 5,158 Downloads 8,934 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 4,621 Downloads 7,213 Views Citations
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study (Articles)

Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano

Modeling and Numerical Simulation of Material Science Vol.3 No.4，October 15, 2013

DOI: 10.4236/mnsms.2013.34021 5,778 Downloads 8,656 Views Citations
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12，December 18, 2013

DOI: 10.4236/health.2013.512273 4,060 Downloads 5,918 Views Citations

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