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

First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,003 Downloads 3,659 Views Citations
The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn-Sham Formalism and the Continuing Search for Correlation (Articles)

A. Gonis

World Journal of Condensed Matter Physics Vol.4 No.3, August 29, 2014

DOI: 10.4236/wjcmp.2014.43023 2,886 Downloads 5,030 Views Citations
A First Principles Investigation of the Mechanical Properties of g-TlN (Articles)

Qing Peng, Chao Liang, Wei Ji, Suvranu De

Modeling and Numerical Simulation of Material Science Vol.2 No.4, October 22, 2012

DOI: 10.4236/mnsms.2012.24009 6,040 Downloads 13,805 Views Citations
Ab-Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi₂) (Articles)

Shaibu Onuche Mathias, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.14, December 20, 2018

DOI: 10.4236/jmp.2018.914158 792 Downloads 1,967 Views Citations
Electronic and Optical Properties of Rare Earth Oxides: Ab Initio Calculation (Articles)

Sezen Horoz, Sevket Simsek, Selami Palaz, Amirullah M. Mamedov

World Journal of Condensed Matter Physics Vol.5 No.2, May 29, 2015

DOI: 10.4236/wjcmp.2015.52011 3,980 Downloads 5,947 Views Citations
The Effect on the Electric Structure and Optical Properties of Ca₂Ge Bulk with Sr-Doping (Articles)

Yingjian Wei, Yinye Yang, Weifu Cen, Ruijie Li, Lin Lv

Journal of Materials Science and Chemical Engineering Vol.4 No.11, November 30, 2016

DOI: 10.4236/msce.2016.411003 1,806 Downloads 3,016 Views Citations
Study of the Electronic Structure and Optical Properties of Rare Earth Luminescent Materials (Articles)

Chengxi Zhang

Journal of Materials Science and Chemical Engineering Vol.11 No.10, October 27, 2023

DOI: 10.4236/msce.2023.1110002 311 Downloads 1,203 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9, September 29, 2016

DOI: 10.4236/msa.2016.79047 1,934 Downloads 4,656 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study (Articles)

Diana Milena Uriza-Prias, Antonio Méndez-Blas, Juan Francisco Rivas-Silva

Open Journal of Physical Chemistry Vol.11 No.2, May 26, 2021

DOI: 10.4236/ojpc.2021.112005 554 Downloads 2,858 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1, October 29, 2013

DOI: 10.4236/cc.2013.11001 6,299 Downloads 16,895 Views Citations
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation (Articles)

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

Computational Chemistry Vol.3 No.1, January 16, 2015

DOI: 10.4236/cc.2015.31003 3,612 Downloads 4,967 Views Citations
Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement (Articles)

Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura

Computational Chemistry Vol.7 No.1, December 28, 2018

DOI: 10.4236/cc.2019.71002 1,433 Downloads 3,218 Views Citations
Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts (Articles)

Carlos Tepech-Carrillo, Roxana Licona-Ibarra, J. Francisco Rivas-Silva, Antonio Flores-Riveros

Open Journal of Physical Chemistry Vol.9 No.1, February 15, 2019

DOI: 10.4236/ojpc.2019.91001 1,130 Downloads 2,436 Views Citations
Localized Surface Plasmon Resonance, SERS, and Density of State Characterization of Phenols for Wastewater Remediation
—A DFT Approach (Articles)

Michael Nakitare Waswa, Moses Wabwile Juma, Samwel Muyiyi Mukhekhe

Open Access Library Journal Vol.13 No.3, March 18, 2026

DOI: 10.4236/oalib.1114876 22 Downloads 159 Views Citations
First-Principle Studies on the Ga and As Doping of Germanane Monolayer (Articles)

Lei Liu, Yanju Ji, Yifan Liu, Liqiang Liu

Journal of Applied Mathematics and Physics Vol.7 No.1, January 11, 2019

DOI: 10.4236/jamp.2019.71005 966 Downloads 2,276 Views Citations
Calculation of the Nonlinear Susceptibility in van der Waals Crystals (Articles)

Mingxi Chen, Chao Tang, Tadao Tanabe, Yutaka Oyama

Optics and Photonics Journal Vol.9 No.11, November 18, 2019

DOI: 10.4236/opj.2019.911016 901 Downloads 2,865 Views Citations
Theoretical Study of the Spectroscopic Properties of a Series of Makaluvamines in the Ultra-Violet Visible Range Using DFT (B3LYP) and TD-DFT Methods (Articles)

Atse Adepo Jacques, Diomande Sékou, Alao Latifatou Laye, Kone Soleymane

Spectral Analysis Review Vol.8 No.1, January 7, 2025

DOI: 10.4236/sar.2025.81001 96 Downloads 561 Views Citations
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure (Articles)

Uttam Bhandari, Cheick Oumar Bamba, Yuriy Malozovsky, La Shounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.9, August 8, 2018

DOI: 10.4236/jmp.2018.99111 1,456 Downloads 3,330 Views Citations
Interfacial control on microstructure, morphology and optics of beta-AgI nanostructures fabricated on sputter-disordered Ag-Sn bilayers (Articles)

D. Bharathi Mohan, C. S. Sunandana

Natural Science Vol.2 No.4, May 7, 2010

DOI: 10.4236/ns.2010.24044 6,019 Downloads 11,092 Views Citations
Theoretical Investigation of Electronic and Optical Properties of Si/SiGe Quantum Cascade Structures (Articles)

Khadidja Zellat, Belabbes Soudini, Salah Mohamed Ait Cheikh

Advances in Materials Physics and Chemistry Vol.3 No.1, March 27, 2013

DOI: 10.4236/ampc.2013.31004 4,546 Downloads 7,586 Views Citations

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