Density Functional Theory - Articles - Scientific Research Publishing

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 834 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 929 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 355 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 11 Downloads 104 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 143 Downloads 917 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 5,092 Downloads 8,008 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 4,245 Downloads 7,231 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 1,670 Views Citations
Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]^3- (M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad A. Matin, Md. Abdur Rahman

Advances in Chemical Engineering and Science Vol.9 No.4, October 9, 2019

DOI: 10.4236/aces.2019.94023 871 Downloads 2,816 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 649 Downloads 1,879 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 2,660 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 554 Downloads 2,857 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 2,367 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 1,455 Downloads 3,325 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 6,131 Views Citations
A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface (Articles)

M. N’dollo, P. S. Moussounda, T. Dintzer, F. Garin

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

DOI: 10.4236/jmp.2013.43A057 5,917 Downloads 9,535 Views Citations
This article belongs to the Special Issue on Density Functional Theory
First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH₃ (Articles)

Tao Liu, Tao Gao

Journal of Applied Mathematics and Physics Vol.11 No.4, April 28, 2023

DOI: 10.4236/jamp.2023.114073 215 Downloads 777 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 267 Views Citations
Elastic Stability and Multifunctional Properties of Wurtzite Aluminum Nitride from First Principles (Articles)

Mobisa Kemuma Deborah, Calford Odhiambo Otieno, Ketui Daniel, Otieno Ochieng Victor

Open Journal of Microphysics Vol.16 No.1, March 26, 2026

DOI: 10.4236/ojm.2026.161001 44 Downloads 324 Views Citations
Functionals and Functional Derivatives of Wave Functions and Densities (Articles)

A. Gonis

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

DOI: 10.4236/wjcmp.2014.43022 4,500 Downloads 8,000 Views Citations

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