Density Functional Theory DFT - Articles - Scientific Research Publishing

Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1，October 29, 2013

DOI: 10.4236/cc.2013.11001 5,852 Downloads 15,925 Views Citations
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation (Articles)

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

Computational Chemistry Vol.3 No.1，January 16, 2015

DOI: 10.4236/cc.2015.31003 3,293 Downloads 4,136 Views Citations
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice (Articles)

Diola Bagayoko

Journal of Modern Physics Vol.7 No.9，May 26, 2016

DOI: 10.4236/jmp.2016.79083 2,123 Downloads 3,859 Views Citations
This article belongs to the Special Issue on Density Functional Theory Research
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1，March 28, 2012

DOI: 10.4236/ojss.2012.21009 4,556 Downloads 7,593 Views Citations
Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin-4-One Derivatives in 1 M H₃PO₄ (Articles)

Kalaiselvi Kathirvel, Brindha Thirumalairaj, Mallika Jaganathan

Open Journal of Metal Vol.4 No.4，October 30, 2014

DOI: 10.4236/ojmetal.2014.44009 4,074 Downloads 5,891 Views Citations
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4，March 20, 2017

DOI: 10.4236/jmp.2017.84037 1,501 Downloads 2,357 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Elucidating the Chemisorption Phenomena in SERS Studies via Computational Modeling (Articles)

Yvonne E. Ejorh, William H. Ilsley, Beng Guat Ooi

Optics and Photonics Journal Vol.8 No.6，June 27, 2018

DOI: 10.4236/opj.2018.86019 975 Downloads 2,471 Views Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2，February 14, 2019

DOI: 10.4236/jamp.2019.72022 1,409 Downloads 2,680 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 4,636 Downloads 7,174 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 496 Downloads 1,551 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 263 Downloads 1,412 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 1,154 Downloads 2,238 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 4,673 Downloads 5,391 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 25 Downloads 106 Views Citations
Computational Analysis of Theacrine, a Purported Nootropic and Energy-Enhancing Nutritional Supplement (Articles)

Bradley O. Ashburn, Diana J. Le, Corin K. Nishimura

Computational Chemistry Vol.7 No.1，December 28, 2018

DOI: 10.4236/cc.2019.71002 932 Downloads 1,846 Views Citations
Study of the Reactivity of (100) Felodipine Surface Model Based on DFT Concepts (Articles)

Carlos Tepech-Carrillo, Roxana Licona-Ibarra, J. Francisco Rivas-Silva, Antonio Flores-Riveros

Open Journal of Physical Chemistry Vol.9 No.1，February 15, 2019

DOI: 10.4236/ojpc.2019.91001 793 Downloads 1,677 Views Citations
Calculation of the Nonlinear Susceptibility in van der Waals Crystals (Articles)

Mingxi Chen, Chao Tang, Tadao Tanabe, Yutaka Oyama

Optics and Photonics Journal Vol.9 No.11，November 18, 2019

DOI: 10.4236/opj.2019.911016 545 Downloads 1,495 Views Citations
A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study (Articles)

Fritzgerald Kogge Bine, Numbonui Stanley Tasheh, Julius Numbonui Ghogomu

Computational Chemistry Vol.9 No.4，October 19, 2021

DOI: 10.4236/cc.2021.94012 166 Downloads 714 Views Citations
Exchange-Correlation Functional Comparison of Electronic Energies in Atoms Using a Grid Basis (Articles)

Anthony D. Ryan, Andres Gama, Frank Felerski, William D. Parker

Journal of Applied Mathematics and Physics Vol.10 No.11，November 29, 2022

DOI: 10.4236/jamp.2022.1011225 44 Downloads 264 Views Citations
The Pursuit of Fallacy in Density Functional Theory: The Quest for Exchange and Correlation, the Rigorous Treatment of Exchange in the Kohn-Sham Formalism and the Continuing Search for Correlation (Articles)

A. Gonis

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

DOI: 10.4236/wjcmp.2014.43023 2,594 Downloads 4,245 Views Citations

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