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

Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach (Articles)

Laurent Gael Eyia Andiga, Boris Davy Bekono, Désiré Mama Bikele, Pie Pascal Onguéné Amoa, Luc Calvin Owono Owono, Luc Léonard Mbaze Meva’a

Computational Molecular Bioscience Vol.14 No.2, May 7, 2024

DOI: 10.4236/cmb.2024.142003 226 Downloads 835 Views Citations
Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT) (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Sayedul Hasan, Shariful Islam, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.9, September 11, 2024

DOI: 10.4236/msa.2024.159021 141 Downloads 930 Views Citations
Multiscale Investigation of Hydrogen Adsorption in Vacancy-Engineered CNCs: A Combined DFT and PHITS Monte Carlo Study (Articles)

Mohammed Ahmed Al-Khateeb, Ahlam El-Barbary

Open Journal of Composite Materials Vol.16 No.2, February 25, 2026

DOI: 10.4236/ojcm.2026.162004 58 Downloads 358 Views Citations
Electronic Structure Properties of Rb₂YCuCl₆ for Lead-Free Solar Absorbing Materials (Articles)

Calford Odhiambo Otieno, Willis Otieno Gor Odongo, Hezron Ogutu, Benard Maake

Open Journal of Microphysics Vol.16 No.2, April 16, 2026

DOI: 10.4236/ojm.2026.162002 13 Downloads 110 Views Citations
Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn (Articles)

Rita John, Benita Merlin

Crystal Structure Theory and Applications Vol.5 No.3, June 7, 2016

DOI: 10.4236/csta.2016.5304 4,106 Downloads 7,937 Views Citations
Influence of the Elastic Modulus of the Soil and Concrete Foundation on the Displacements of a Mat Foundation (Articles)

Oustasse Abdoulaye Sall, Meissa Fall, Yves Berthaud, Makhaly Ba

Open Journal of Civil Engineering Vol.3 No.4, December 27, 2013

DOI: 10.4236/ojce.2013.34027 7,398 Downloads 13,496 Views Citations
Influence of the Soil-Structure Interaction in the Behavior of Mat Foundation (Articles)

Oustasse Abdoulaye Sall, Meissa Fall, Yves Berthaud, Makhaly Ba, Mapathé Ndiaye

Open Journal of Civil Engineering Vol.4 No.1, March 19, 2014

DOI: 10.4236/ojce.2014.41007 6,227 Downloads 12,869 Views Citations
Influence of Bath Temperature, Deposition Time and S/Cd Ratio on the Structure, Surface Morphology, Chemical Composition and Optical Properties of CdS Thin Films Elaborated by Chemical Bath Deposition (Articles)

F. Ouachtari, A. Rmili, B. Elidrissi, A. Bouaoud, H. Erguig, P. Elies

Journal of Modern Physics Vol.2 No.9, September 19, 2011

DOI: 10.4236/jmp.2011.29131 9,385 Downloads 17,739 Views Citations
XRD Characterization of AlN Thin Films Prepared by Reactive RF-Sputter Deposition (Articles)

N. Matsunami, H. Kakiuchida, M. Sataka, S. Okayasu

Advances in Materials Physics and Chemistry Vol.3 No.1A, April 28, 2013

DOI: 10.4236/ampc.2013.31A012 9,970 Downloads 16,054 Views Citations
This article belongs to the Special Issue on X-Ray Diffraction
Surface Photografting of Novel Sulfobetaine Copolymers on Silica (Articles)

Abhishek Kumar, Nazia Tarannum, Meenakshi Singh

Materials Sciences and Applications Vol.3 No.7, July 19, 2012

DOI: 10.4236/msa.2012.37066 5,094 Downloads 8,012 Views Citations
The Chiral Dirac-Hartree-Fock Approximation in QHD with Scalar Vertex Corrections (Articles)

Hiroshi Uechi

Open Access Library Journal Vol.5 No.7, July 24, 2018

DOI: 10.4236/oalib.1104739 524 Downloads 1,671 Views Citations
DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten (Articles)

Balqees Suliman Alshareef

Open Journal of Physical Chemistry Vol.10 No.4, November 6, 2020

DOI: 10.4236/ojpc.2020.104012 827 Downloads 2,664 Views Citations
Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT (Articles)

Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu

Computational Chemistry Vol.9 No.3, July 14, 2021

DOI: 10.4236/cc.2021.93010 496 Downloads 2,368 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 301 Downloads 1,292 Views Citations
Structural and Electronic Properties of Impurities on Boron Nitride Nanotube (Articles)

Gabrielle P. Soares, Silvete Guerini

Journal of Modern Physics Vol.2 No.8, August 12, 2011

DOI: 10.4236/jmp.2011.28102 7,935 Downloads 14,883 Views Citations
The Effective Chiral Model of Quantum Hadrodynamics Applied to Nuclear Matter and Neutron Stars (Articles)

Hiroshi Uechi

Journal of Applied Mathematics and Physics Vol.3 No.2, January 30, 2015

DOI: 10.4236/jamp.2015.32017 4,975 Downloads 6,132 Views Citations
DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study (Articles)

Nour Elyakine Amraoui, Dalila Hammoutène

Computational Chemistry Vol.12 No.4, October 31, 2024

DOI: 10.4236/cc.2024.124004 144 Downloads 923 Views Citations
Optical Conductivity and Dielectric Response of an Organic Aminopyridine NLO Single Crystal (Articles)

T. Arumanayagam, P. Murugakoothan

Journal of Minerals and Materials Characterization and Engineering Vol.10 No.13, November 1, 2011

DOI: 10.4236/jmmce.2011.1013095 6,732 Downloads 9,327 Views Citations
Photoluminescence Emission Control of Porous Silicon (Articles)

Marwa Nabil

Soft Nanoscience Letters Vol.9 No.3, July 30, 2019

DOI: 10.4236/snl.2019.93003 1,288 Downloads 3,200 Views Citations
Assessment of (2E)-1-(4-Methoxyphenyl)-3-(2-Phenyl H-Imidazo [1, 2-a] Pyridine-3-yl) Prop-2-en-1-One Adsorption for Aluminum Corrosion Inhibition in Hydrochloric Acid: Gravimetric, Thermodynamic, and DFT Study (Articles)

Mbouillé Cissé, Souleymane Bamba, Amadou Kouyaté, Mougo André Tigori, Kouadio Achille Yao, Bini Kouamé Dongui, Paulin Marius Niamien

Journal of Materials Science and Chemical Engineering Vol.13 No.10, October 31, 2025

DOI: 10.4236/msce.2025.1310003 45 Downloads 269 Views Citations

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