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

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 1,461 Downloads 4,326 Views Citations
Different Interaction Mechanisms of Evaporated Porphyrin Films Exposed to NO₂ (Articles)

M. Rivera, M. Rivera, J. M. Rivera, O. Amelines-Sarria, Y. A. Wang

Advances in Materials Physics and Chemistry Vol.8 No.11, November 16, 2018

DOI: 10.4236/ampc.2018.811030 1,362 Downloads 2,738 Views Citations
Ab-Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi₂) (Articles)

Shaibu Onuche Mathias, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.14, December 20, 2018

DOI: 10.4236/jmp.2018.914158 792 Downloads 1,971 Views Citations
Quantum-Chemical Estimating Interaction of sp²-Carbon Nanoclusters with PE and PP Oligomers (Articles)

Mykola Kartel, Euvgeniy Demianenko, Оksana Сherniuk, Mariya Terets, Yurii Sementsov, Bo Wang

Journal of Materials Science and Chemical Engineering Vol.7 No.7, July 10, 2019

DOI: 10.4236/msce.2019.77001 719 Downloads 1,745 Views Citations
A Density Functional Theory (DFT) Investigation on the Structure and Spectroscopic Behavior of 2-Aminoterephthalic Acid and Its Sodium Salts (Articles)

Mohammad A. Matin, Samiran Bhattacharjee, Md. Aftab Ali Shaikh, Tapas Debnath, Mohammed Abdul Aziz

Green and Sustainable Chemistry Vol.10 No.2, March 11, 2020

DOI: 10.4236/gsc.2020.102004 1,151 Downloads 3,003 Views Citations
Ab-Initio Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe) (Articles)

Blaise Awola Ayirizia, Yuriy Malozovsky, Lashounda Franklin, Uttam Bhandari, Diola Bagayoko

Materials Sciences and Applications Vol.11 No.7, June 30, 2020

DOI: 10.4236/msa.2020.117027 902 Downloads 2,355 Views Citations
Theoretical Studies of Photodynamic Therapy Properties of Azopyridine δ-OsCl₂(Azpy)₂ Complex as a Photosensitizer by a TDDFT Method (Articles)

Wawohinlin Patrice Ouattara, Kafoumba Bamba, Affi Sopi Thomas, Fatogoma Diarrassouba, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N'guessan, Mamadou Guy Richard Kone, Charles Guillaume Kodjo, Nahossé Ziao

Computational Chemistry Vol.9 No.1, January 22, 2021

DOI: 10.4236/cc.2021.91004 623 Downloads 1,617 Views Citations
The Effects of Oxidation States and Spin States of Chromium Interaction with Sargassum Sp.: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad Abdul Matin, Md. Aftab Ali Shaikh, Md. Anwar Hossain, Md. Alauddin, Tapas Debnath, Mohammed Abdul Aziz

Green and Sustainable Chemistry Vol.11 No.4, November 17, 2021

DOI: 10.4236/gsc.2021.114011 464 Downloads 2,288 Views Citations
Ab Initio Calculation of Accurate Electronic and Transport Properties of Zinc Blende Gallium Antimonide (zb-GaSb) (Articles)

Yacouba Issa Diakite, Yuriy Malozovsky, Cheick Oumar Bamba, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.13 No.4, April 19, 2022

DOI: 10.4236/jmp.2022.134029 374 Downloads 1,565 Views Citations
This article belongs to the Special Issue on Semiconductor Physics
Molecular Modeling and Antimicrobial Screening Studies on Some 3-Aminopyridine Transition Metal Complexes (Articles)

Islam M. I. Moustafa, Naglaa M. Mohamed, Sahar M. Ibrahim

Open Journal of Inorganic Chemistry Vol.12 No.3, July 29, 2022

DOI: 10.4236/ojic.2022.123003 391 Downloads 1,764 Views Citations
Combining Experimental and Quantum Chemical Study of 2-(5-Nitro-1,3-Dihydro Benzimidazol-2-Ylidene)-3-Oxo-3-(2-Oxo-2H-Chromen-3-yl) Propanenitrile as Copper Corrosion Inhibitor in Nitric Acid Solution (Articles)

Mougo André Tigori, Aboudramane Koné, Bamba Souleymane, Doumadé Zon, Drissa Sissouma, Paulin Marius Niamien

Open Journal of Physical Chemistry Vol.12 No.4, November 29, 2022

DOI: 10.4236/ojpc.2022.124004 299 Downloads 1,253 Views Citations
Insight of Natural Compounds Halimane Diterpenoids against Mycobacterium tuberculosis: Virtual Screening, DFT, Drug-Likeness, and Molecular Dynamics Approach (Articles)

Laurent Gael Eyia Andiga, Boris Davy Bekono, Désiré Mama Bikele, Pie Pascal Onguéné Amoa, Luc Calvin Owono Owono, Luc Léonard Mbaze Meva’a

Computational Molecular Bioscience Vol.14 No.2, May 7, 2024

DOI: 10.4236/cmb.2024.142003 229 Downloads 840 Views Citations
Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT) (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Sayedul Hasan, Shariful Islam, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.9, September 11, 2024

DOI: 10.4236/msa.2024.159021 141 Downloads 935 Views Citations
Multiscale Investigation of Hydrogen Adsorption in Vacancy-Engineered CNCs: A Combined DFT and PHITS Monte Carlo Study (Articles)

Mohammed Ahmed Al-Khateeb, Ahlam El-Barbary

Open Journal of Composite Materials Vol.16 No.2, February 25, 2026

DOI: 10.4236/ojcm.2026.162004 59 Downloads 363 Views Citations
Electronic Structure Properties of Rb₂YCuCl₆ for Lead-Free Solar Absorbing Materials (Articles)

Calford Odhiambo Otieno, Willis Otieno Gor Odongo, Hezron Ogutu, Benard Maake

Open Journal of Microphysics Vol.16 No.2, April 16, 2026

DOI: 10.4236/ojm.2026.162002 13 Downloads 114 Views Citations
Symmetrical Palladium (II) N,N,O,O-Schiff Base Complex: Efficient Catalyst for Heck and Suzuki Reactions (Articles)

Wan Nazihah Wan Ibrahim, Mustaffa Shamsuddin

Crystal Structure Theory and Applications Vol.1 No.3, December 20, 2012

DOI: 10.4236/csta.2012.13005 6,676 Downloads 13,572 Views Citations
DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study (Articles)

Nour Elyakine Amraoui, Dalila Hammoutène

Computational Chemistry Vol.12 No.4, October 31, 2024

DOI: 10.4236/cc.2024.124004 147 Downloads 928 Views Citations
Continuous Contact Model of Metamorphic Groove Pin Pair with Clearance (Articles)

Jiangxue Hu, Liang He, Yaping Wang, Lihua Yang, Ganwei Cai

Applied Mathematics Vol.16 No.1, January 22, 2025

DOI: 10.4236/am.2025.161002 63 Downloads 408 Views Citations
Physicochemical Properties and Biological Activities of Novel Hydrazonate Copper Complexes (Articles)

Sommai Patitungkho, Kingkaew Patitungkho

Open Journal of Medicinal Chemistry Vol.13 No.1, March 31, 2023

DOI: 10.4236/ojmc.2023.131001 245 Downloads 998 Views Citations
Development of Preparation Method for Microencapsulating Uycalyptus Oil Containing Fine Aqueous Droplets by Use of Interfacial Condensation Reaction between Hydroxy Propyl Methyl Cellulose and Tannic Acid (Articles)

Hiroyuki Sato, Yoshinari Taguchi, Masato Tanaka

Journal of Cosmetics, Dermatological Sciences and Applications Vol.4 No.4, July 18, 2014

DOI: 10.4236/jcdsa.2014.44030 3,898 Downloads 5,563 Views Citations

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