Density Functional Calculations - Articles - Scientific Research Publishing

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 7,283 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 1,710 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 901 Downloads 2,902 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 688 Downloads 1,975 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 879 Downloads 2,754 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 2,947 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 2,448 Views Citations
Dipole Moments of the Bioactive Constituents Present in Flutab Drug by Ab-Initio Calculations (Articles)

Raghad Alajlani, Amal Alssadi

Open Journal of Physical Chemistry Vol.9 No.4, November 8, 2019

DOI: 10.4236/ojpc.2019.94013 1,195 Downloads 3,629 Views Citations
Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations (Short Report)

Todor Dudev

Computational Chemistry Vol.2 No.2, March 26, 2014

DOI: 10.4236/cc.2014.22003 4,159 Downloads 10,473 Views Citations
The Monte Carlo Simulation and Non-Parametric Tests Application on Chemical Data (Articles)

H. Alshammari, A. Algammidi, Ahmed Algammidi

Natural Science Vol.9 No.12, December 29, 2017

DOI: 10.4236/ns.2017.912039 1,231 Downloads 3,289 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 6,230 Views Citations
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 230 Downloads 824 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 48 Downloads 310 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 12,510 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 1,524 Views Citations
Statistical Change Detection in Water Cycle over Two Decades and Assessment of Impact of Urbanization on Surface and Sub-Surface Water Flows (Articles)

Sheetal Sharma, Alka Bharat, Vinay Mohan Das

Open Journal of Modern Hydrology Vol.3 No.4, October 7, 2013

DOI: 10.4236/ojmh.2013.34020 5,910 Downloads 10,548 Views Citations
Revisiting Euler’s Orbital Calculations for the Comet of 1742 (Articles)

Sylvio R. Bistafa

Advances in Historical Studies Vol.10 No.1, March 25, 2021

DOI: 10.4236/ahs.2021.101007 822 Downloads 3,647 Views Citations

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