Density Functional Theory; DNA; Hydroxyl Radical; Base Pair; Reaction Mechanism; Dehydrogenation - Articles

DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical (Articles)

Eisuke Shimizu, Ryota Hoshino, Kazuya Nomura, Victor I. Danilov, Noriyuki Kurita

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A062 5,339 Downloads 9,465 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT (Articles)

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Computational Chemistry Vol.6 No.3, July 23, 2018

DOI: 10.4236/cc.2018.63004 1,401 Downloads 2,907 Views Citations
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12, December 18, 2013

DOI: 10.4236/health.2013.512273 4,249 Downloads 6,415 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 22 Downloads 159 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 5,095 Downloads 8,013 Views Citations
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 6,300 Downloads 16,897 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 3,612 Downloads 4,967 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 1,433 Downloads 3,218 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 1,130 Downloads 2,436 Views Citations
Electrochemical Advanced Oxidation Processes (EAOPs) for Disinfecting Water—Fresh Perspectives (Articles)

Djame Ghernaout, Noureddine Elboughdiri, Saad Ghareba, Alsamani Salih

Open Access Library Journal Vol.7 No.4, April 9, 2020

DOI: 10.4236/oalib.1106257 1,442 Downloads 4,246 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 902 Downloads 2,866 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 472 Downloads 1,649 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 96 Downloads 561 Views Citations
Stability Studies of Lysine Acetylsalicylate (Aspirin Derivative): Mechanisms of Hydrolysis (Articles)

Oussama Kamal, Abderazzak Benlyamani, Farid Serdaoui, Mohammed Riri, Abdelmjid Cherif, Miloudi Hlaïbi

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

DOI: 10.4236/ojpc.2012.22011 14,272 Downloads 23,869 Views Citations
Time-Effect Relationship of Toxicity Induced by Roundup® and Its Main Constituents in Liver of Carassius Auratus (Articles)

Jinyu Fan, Jinju Geng, Hongqiang Ren, Xiaorong Wang

Computational Water, Energy, and Environmental Engineering Vol.2 No.2B, June 11, 2013

DOI: 10.4236/cweee.2013.22B004 3,544 Downloads 6,155 Views Citations
Comparative Study of Experimental Enhancement in Free Radical Generation against Monte Carlo Modeled Enhancement in Radiation Dose Deposition Due to the Presence of High Z Materials during Irradiation of Aqueous Media (Articles)

Nava Paudel, Diana Shvydka, E. Ishmael Parsai

International Journal of Medical Physics, Clinical Engineering and Radiation Oncology Vol.4 No.4, November 10, 2015

DOI: 10.4236/ijmpcero.2015.44036 3,798 Downloads 5,076 Views Citations
Effects of Advanced Oxidation Processes on the Decomposition Properties of Organic Compounds with Different Molecular Structures in Water (Articles)

Harufumi Suzuki, Shoichi Yamagiwa, Sadao Araki, Hideki Yamamoto

Journal of Water Resource and Protection Vol.8 No.9, July 27, 2016

DOI: 10.4236/jwarp.2016.89067 2,612 Downloads 5,055 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 270 Downloads 1,451 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 2,886 Downloads 5,030 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 853 Downloads 2,980 Views Citations

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