Density Function Theory Calculations - Articles - Scientific Research Publishing

Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb) (Articles)

Yacouba Issa Diakite, Yuriy Malozovsky, Cheick Oumar Bamba, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.13 No.4, April 19, 2022

DOI: 10.4236/jmp.2022.134029 396 Downloads 1,644 Views Citations
This article belongs to the Special Issue on Semiconductor Physics
Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes (Articles)

Islam M. I. Moustafa, Naglaa M. Mohamed, Sahar M. Ibrahim

Open Journal of Inorganic Chemistry Vol.12 No.3, July 29, 2022

DOI: 10.4236/ojic.2022.123003 410 Downloads 1,829 Views Citations
Combining Experimental and Quantum Chemical Study of 2-(5-Nitro-1,3-Dihydro Benzimidazol-2-Ylidene)-3-Oxo-3-(2-Oxo-2H-Chromen-3-yl) Propanenitrile as Copper Corrosion Inhibitor in Nitric Acid Solution (Articles)

Mougo André Tigori, Aboudramane Koné, Bamba Souleymane, Doumadé Zon, Drissa Sissouma, Paulin Marius Niamien

Open Journal of Physical Chemistry Vol.12 No.4, November 29, 2022

DOI: 10.4236/ojpc.2022.124004 321 Downloads 1,311 Views Citations
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 258 Downloads 888 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 155 Downloads 1,002 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 80 Downloads 425 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 35 Downloads 167 Views Citations
A Neural Based Experimental Fire-Outbreak Detection System for Urban Centres (Articles)

Agaji Iorshase, Shangbum F. Caleb

Journal of Software Engineering and Applications Vol.9 No.3, March 23, 2016

DOI: 10.4236/jsea.2016.93006 2,527 Downloads 4,318 Views Citations
Optimal Distribution of N-Team Interacting Decision Makers with Hierarchical Command Inputs That Are Predicated on Order Statistics (Articles)

Michael Olatunji Oladejo, Uchenwa Linus Okafor, Darius Tienhua Chinyio, Celestine Ozoemena Uwa

Open Journal of Optimization Vol.8 No.1, February 15, 2019

DOI: 10.4236/ojop.2019.81001 848 Downloads 1,851 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 1,467 Downloads 3,390 Views Citations
Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond (Articles)

Jumber Kereselidze, Marine Kvaraia, George Mikuchadze

Computational Molecular Bioscience Vol.4 No.2, September 17, 2014

DOI: 10.4236/cmb.2014.42004 3,711 Downloads 5,065 Views Citations
Can Really Regularized Amplitudes Be Obtained as Consistent with Their Expected Symmetry Properties? (Articles)

OrimarOrimar Antônio Battistel, Gilson Dallabona, Marcus Vinicios Fonseca, Luciana Ebani

Journal of Modern Physics Vol.9 No.6, May 14, 2018

DOI: 10.4236/jmp.2018.96070 880 Downloads 1,979 Views Citations
Thiosemicarbazones Synthesized from Acetophenones: Tautomerism, Spectrometric Data, Reactivity and Theoretical Calculations (Articles)

Belén Gastaca, Hernán Rubén Sánchez, Fiorella Menestrina, Maricel Caputo, María de las Mercedes Schiavoni, Jorge Javier Pedro Furlong

International Journal of Analytical Mass Spectrometry and Chromatography Vol.7 No.2, June 28, 2019

DOI: 10.4236/ijamsc.2019.72003 1,024 Downloads 3,167 Views Citations
Comparison and Analysis of Chinese and United States Stock Market (Articles)

Yufan Yang

Journal of Financial Risk Management Vol.9 No.1, March 10, 2020

DOI: 10.4236/jfrm.2020.91003 1,802 Downloads 12,511 Views Citations
Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes (Articles)

Insa Seck, Mohamed Lamine Sall, Atoumane Ndiaye, Samba Fama Ndoye, Lalla Aïcha Ba, Matar Seck

International Journal of Organic Chemistry Vol.13 No.4, December 6, 2023

DOI: 10.4236/ijoc.2023.134009 335 Downloads 1,525 Views Citations
Too Risk-Averse for Prospect Theory? (Articles)

Marc Oliver Rieger, Thuy Bui

Modern Economy Vol.2 No.4, September 21, 2011

DOI: 10.4236/me.2011.24077 7,452 Downloads 12,822 Views Citations
Mathematical Modeling for Quantum Electron Wave Therapy (Articles)

Gianamar Giovannetti-Singh, Sixian Zhao

Journal of Modern Physics Vol.3 No.3, March 28, 2012

DOI: 10.4236/jmp.2012.33031 4,441 Downloads 8,637 Views Citations
Alternative Approach to Time Evaluation of Schrodinger Wave Functions (Articles)

Mustafa Erol

Journal of Modern Physics Vol.3 No.11, November 16, 2012

DOI: 10.4236/jmp.2012.311211 6,060 Downloads 8,829 Views Citations
Trajectory Controllability of Nonlinear Integro-Differential System—An Analytical and a Numerical Estimations (Articles)

Dimplekumar Chalishajar, Heena Chalishajar, John David

Applied Mathematics Vol.3 No.11, November 21, 2012

DOI: 10.4236/am.2012.311239 4,017 Downloads 6,935 Views Citations
Accelerated Series for Riemann Zeta Function at Odd Integer Arguments (Articles)

Juuso T. Olkkonen, Hannu Olkkonen

Open Journal of Discrete Mathematics Vol.3 No.1, January 29, 2013

DOI: 10.4236/ojdm.2013.31004 5,135 Downloads 8,460 Views Citations

First <...789 ...>Last

	[email protected]
	+86 18163351462 (WhatsApp)
	1655362766
	SCIRP WeChat

All	Title	Abstract	Keywords
DOI	Author	Journal	Affiliation
ISSN	Subject

	[email protected]
	+86 18163351462(WhatsApp)
	1655362766

	Paper Publishing WeChat

Browse Subjects

Publish with us

Home

About SCIRP

Service

Policies