Density Functional - Articles - Scientific Research Publishing

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 5,750 Downloads 8,944 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 6,130 Downloads 16,378 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 3,467 Downloads 4,480 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 1,213 Downloads 2,495 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 981 Downloads 1,957 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 789 Downloads 2,315 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 355 Downloads 1,184 Views Citations
Theoretical Study of the Spectroscopic Properties of a Series of Makaluvamines in the Ultra-Violet Visible Range Using DFT (B3LYP) and TD-DFT Methods (Articles)

Atse Adepo Jacques, Diomande Sékou, Alao Latifatou Laye, Kone Soleymane

Spectral Analysis Review Vol.8 No.1，January 7, 2025

DOI: 10.4236/sar.2025.81001 35 Downloads 141 Views Citations
Accurate Ground State Electronic and Related Properties of Hexagonal Boron Nitride (h-BN) (Articles)

Y. Malozovsky, C. Bamba, A. Stewart, L. Franklin, D. Bagayoko

Journal of Modern Physics Vol.11 No.6，June 18, 2020

DOI: 10.4236/jmp.2020.116057 657 Downloads 2,152 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 4,338 Downloads 7,232 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 2,765 Downloads 4,607 Views Citations
Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes (Articles)

Shahriare Ghammamy, Kheyrollah Mehrani, Somayyeh Rostamzadehmansor, Hajar Sahebalzamani

Natural Science Vol.3 No.8，August 3, 2011

DOI: 10.4236/ns.2011.38091 5,485 Downloads 10,841 Views Citations
Sensitivity of the C-N Vibration to Solvation in Dicyanobenzenes: A DFT Study (Articles)

Arianna Gladney, Changyong Qin, Helene Tamboue

Open Journal of Physical Chemistry Vol.2 No.2，May 22, 2012

DOI: 10.4236/ojpc.2012.22016 3,940 Downloads 8,176 Views Citations
Phase Behavior of Sphere-Forming Triblock Copolymers in Films (Articles)

Hong-Ge Tan, Qing-Gong Song, Xin-Huan Yang, Ya-Jing Deng

Open Journal of Applied Sciences Vol.2 No.3，September 28, 2012

DOI: 10.4236/ojapps.2012.23023 3,753 Downloads 6,724 Views Citations
Electronic and Optical Properties of Rocksalt CdO: A first-Principles Density-Functional Theory Study (Articles)

Gang Yao, Xinyou An, Hongwen Lei, Yajun Fu, Weidong Wu

Modeling and Numerical Simulation of Material Science Vol.3 No.1B，January 21, 2013

DOI: 10.4236/mnsms.2013.31B005 4,576 Downloads 8,359 Views Citations
Physical Properties of CrSb/InP(001): Effect of Interface in Half-Metallic (Articles)

Arash Boochani, Shahram Solymani, Sahar Rezaee, Negin Beryani Nezafat, Sara Fakhrai Tadayon, Amin Aminian

World Journal of Nano Science and Engineering Vol.3 No.3，September 5, 2013

DOI: 10.4236/wjnse.2013.33011 4,495 Downloads 6,814 Views Citations
Comparison of Functionals for Metal Hexaboride Band Structure Calculations (Articles)

Jose A. Alarco, Peter C. Talbot, Ian D. R. Mackinnon

Modeling and Numerical Simulation of Material Science Vol.4 No.2，March 28, 2014

DOI: 10.4236/mnsms.2014.42008 5,905 Downloads 8,465 Views Citations
Variational Principle in the Quantum Statistical Theory (Articles)

Eduard A. Arinshteyn

Journal of Modern Physics Vol.5 No.14，August 22, 2014

DOI: 10.4236/jmp.2014.514128 2,711 Downloads 3,842 Views Citations
The Bowing Parameters of Ca_χMg_1-χO Ternary Alloys (Articles)

Sinem Erden Gulebaglan, Emel Kilit Dogan, Murat Aycibin, Mehmet Nurullah Secuk, Bahattin Erdinc, Harun Akkus

Journal of Modern Physics Vol.5 No.15，September 30, 2014

DOI: 10.4236/jmp.2014.515155 4,362 Downloads 5,233 Views Citations
Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study (Articles)

Sebastián Amaya-Roncancio, Daniel Humberto Linares, Hélio Anderson Duarte, Germán Lener, Karim Sapag

American Journal of Analytical Chemistry Vol.6 No.1，January 9, 2015

DOI: 10.4236/ajac.2015.61004 4,074 Downloads 5,443 Views Citations
This article belongs to the Special Issue on Adsorption Science and Technology

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