Commonality between Density Functional Descriptors and Proton Affinity - 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
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 2,441 Views Citations
Protonation Sites in Benzimidazolyl-Chalcones Molecules: An ab Initio and DFT Investigation (Articles)

Mamadou Guy-Richard Kone, Sopi Thomas Affi, Nahossé Ziao, Kafoumba Bamba, Edja Florentin Assanvo

Computational Chemistry Vol.4 No.3, June 2, 2016

DOI: 10.4236/cc.2016.43006 1,988 Downloads 3,375 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
Chemical Affinity and the Density of Energy Levels (Articles)

M. B. Saikhanov

Journal of Modern Physics Vol.6 No.11, September 11, 2015

DOI: 10.4236/jmp.2015.611149 3,678 Downloads 4,962 Views Citations
This article belongs to the Special Issue on High Energy Physics
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 1,485 Downloads 3,317 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
Quantitative Evaluation of Fat Composition in Lumbar Vertebral Body and Paraspinal Muscle by Proton Density Fat Fraction with MRI (Articles)

Yuji Kasukawa, Michio Hongo, Toshihito Ebina, Taishi Chiba, Daisuke Kudo, Ryota Kimura, Yoichi Shimada, Naohisa Miyakoshi

Open Journal of Orthopedics Vol.12 No.3, March 11, 2022

DOI: 10.4236/ojo.2022.123010 406 Downloads 1,669 Views Citations
Dependence of the Yield of Alfalfa on Plant Density and Diet (Articles)

Alizade Alibala, Zamanov Pasha, Zamanova Azada, Iskenderov Subaxat

American Journal of Plant Sciences Vol.8 No.11, October 20, 2017

DOI: 10.4236/ajps.2017.811183 942 Downloads 2,086 Views Citations
Statistical Analysis on Gender Difference in Neural Activity for Spatial Ability Tasks (Articles)

Sung-Ho Kim, Namgil Lee, Chang-Hyun Park

Open Journal of Biophysics Vol.13 No.1, November 10, 2022

DOI: 10.4236/ojbiphy.2023.131002 292 Downloads 1,538 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
Adaptability of High-Yielding Rice Cultivars in Relation to Biomass Productivity under Moderately Water Stressed Upland Conditions (Articles)

Tomohiro Hyoda, Koki Homma, Tatsuhiko Shiraiwa, Keisuke Katsura, Takeshi Horie

Agricultural Sciences Vol.6 No.3, March 20, 2015

DOI: 10.4236/as.2015.63036 3,942 Downloads 5,687 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 5,095 Views Citations

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