Variational Properties of Density Functional Theory - Articles

Theoretical Studies of Photodynamic Therapy Properties of Azopyridine δ-OsCl₂(Azpy)₂ Complex as a Photosensitizer by a TDDFT Method (Articles)

Wawohinlin Patrice Ouattara, Kafoumba Bamba, Affi Sopi Thomas, Fatogoma Diarrassouba, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N'guessan, Mamadou Guy Richard Kone, Charles Guillaume Kodjo, Nahossé Ziao

Computational Chemistry Vol.9 No.1, January 22, 2021

DOI: 10.4236/cc.2021.91004 649 Downloads 1,675 Views Citations
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 1,646 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 1,312 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 889 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 426 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
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 175 Downloads 1,011 Views Citations
Nonsmooth Optimization Algorithms in Some Problems of Fracture Dynamics (Articles)

V. V. Zozulya

Intelligent Information Management Vol.2 No.11, November 30, 2010

DOI: 10.4236/iim.2010.211073 7,604 Downloads 11,414 Views Citations
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 5,151 Downloads 8,121 Views Citations
Investigation of electronic structure of Nd₂O₃: Experiment and theory (Articles)

Fareed Majeed Mohammad, Abdulhadi Mirdan Ghaleb, Sahariya Jagrati, Babu Lal Ahuja, Kailash Chandra Bhamu

Natural Science Vol.4 No.10, October 31, 2012

DOI: 10.4236/ns.2012.410106 4,268 Downloads 7,284 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 529 Downloads 1,711 Views Citations
Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations (Articles)

Ziran Chen, Yujin Zhang, Zhanrong He, Yonghua Guan, Yuan Li, Hongping Li

Computational Chemistry Vol.8 No.4, October 30, 2020

DOI: 10.4236/cc.2020.84005 689 Downloads 1,979 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 880 Downloads 2,755 Views Citations
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 583 Downloads 2,949 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 536 Downloads 2,450 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 3,391 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 5,028 Downloads 6,231 Views Citations
Spectroscopic Studies of 50Bi₂O₃-(50 - x)B₂O₃-xSm₂O₃ Glasses System (Articles)

Suwat Rakpanich, Jakrapong Kaewkhao, Kittipun Boonin, Jeongmin Park, Hong Joo Kim, Pichet Limsuwan

New Journal of Glass and Ceramics Vol.3 No.1, January 29, 2013

DOI: 10.4236/njgc.2013.31002 3,825 Downloads 7,130 Views Citations

First <...345 ...>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