Conceptual Density Functional Descriptors - Articles

Modeling of the Chemico-Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors (Articles)

Sandip K. Rajak, Nazmul Islam, Dulal C. Ghosh

Journal of Quantum Information Science Vol.1 No.2, September 30, 2011

DOI: 10.4236/jqis.2011.12012 5,523 Downloads 11,233 Views Citations
Localized Surface Plasmon Resonance, SERS, and Density of State Characterization of Phenols for Wastewater Remediation
—A DFT Approach (Articles)

Michael Nakitare Waswa, Moses Wabwile Juma, Samwel Muyiyi Mukhekhe

Open Access Library Journal Vol.13 No.3, March 18, 2026

DOI: 10.4236/oalib.1114876 25 Downloads 193 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 5,957 Downloads 9,651 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 6,374 Downloads 17,003 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 3,626 Downloads 5,016 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 1,484 Downloads 3,316 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 1,162 Downloads 2,503 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 933 Downloads 2,947 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 493 Downloads 1,707 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 104 Downloads 628 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 917 Downloads 3,137 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 4,531 Downloads 8,075 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 2,907 Downloads 5,094 Views Citations
Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry (Articles)

Wacothon Karime Coulibaly, Jean Stéphane N’dri, Mamadou Guy-Richard Koné, Camille Déliko Dago, Christelle N’ta Ambeu, Jean-Pierre Bazureau, Nahossé Ziao

Computational Molecular Bioscience Vol.9 No.3, August 9, 2019

DOI: 10.4236/cmb.2019.93005 1,261 Downloads 2,943 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 5,730 Downloads 11,501 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 4,153 Downloads 8,803 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 4,020 Downloads 7,256 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 4,813 Downloads 8,939 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 4,640 Downloads 7,385 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 6,161 Downloads 9,226 Views Citations

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