Chemisorption; Density Functional Calculations; Gold; Methoxy; Hydrogen - 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 5,158 Downloads 8,932 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Theoretical investigation of the dispersion interaction in argon dimer and trimer (Articles)

Abdullah H. Quasti, Walid I. Hassan

Journal of Biophysical Chemistry Vol.4 No.2，May 24, 2013

DOI: 10.4236/jbpc.2013.42013 4,618 Downloads 7,199 Views Citations
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study (Articles)

Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano

Modeling and Numerical Simulation of Material Science Vol.3 No.4，October 15, 2013

DOI: 10.4236/mnsms.2013.34021 5,777 Downloads 8,650 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 4,056 Downloads 5,906 Views Citations
Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin-4-One Derivatives in 1 M H₃PO₄ (Articles)

Kalaiselvi Kathirvel, Brindha Thirumalairaj, Mallika Jaganathan

Open Journal of Metal Vol.4 No.4，October 30, 2014

DOI: 10.4236/ojmetal.2014.44009 4,333 Downloads 6,533 Views Citations
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu₂O Heterojunction (Articles)

Mabrouk Zemzemi, Sahbi Alaya

Materials Sciences and Applications Vol.6 No.7，July 16, 2015

DOI: 10.4236/msa.2015.67068 4,459 Downloads 6,504 Views Citations
A Theoretical Study of β-Amino Acid Conformational Energies and Solvent Effect (Articles)

Victor F. Waingeh, Felix N. Ngassa, Jie Song

Open Journal of Physical Chemistry Vol.5 No.4，November 12, 2015

DOI: 10.4236/ojpc.2015.54013 4,317 Downloads 5,833 Views Citations
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice (Articles)

Diola Bagayoko

Journal of Modern Physics Vol.7 No.9，May 26, 2016

DOI: 10.4236/jmp.2016.79083 2,324 Downloads 4,523 Views Citations
This article belongs to the Special Issue on Density Functional Theory Research
Theoretical Insights Elucidate Novel Active Phosphonate Esters—Cephalosporin Antibiotics’ Intermediate (Articles)

Youmin Sun, Huixue Ren, Xiaofeng Wei, Guiqin Zhang

Open Journal of Inorganic Chemistry Vol.6 No.4，October 17, 2016

DOI: 10.4236/ojic.2016.64017 1,741 Downloads 2,870 Views Citations
This article belongs to the Special Issue on Metal Complexes
Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs) (Articles)

Yacouba Issa Diakite, Sibiri D. Traore, Yuriy Malozovsky, Bethuel Khamala, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4，March 20, 2017

DOI: 10.4236/jmp.2017.84035 1,680 Downloads 3,123 Views Citations
Surface Properties of Novel Surfactant, Dihexadecyl Gemini Phosphate, Monolayers on Water Surface by Dropping Method (Articles)

Yusuke Kobayashi, Takahiko Amano, Keijiro Taga, Yasushi Yamamoto, Zameer Shervani, Masato Yamamoto

Journal of Biophysical Chemistry Vol.8 No.4，November 3, 2017

DOI: 10.4236/jbpc.2017.84004 1,285 Downloads 2,453 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 1,227 Downloads 2,296 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 693 Downloads 1,565 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 586 Downloads 1,273 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 947 Downloads 2,340 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 682 Downloads 1,729 Views Citations
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies (Articles)

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1，January 5, 2021

DOI: 10.4236/cc.2021.91003 525 Downloads 1,661 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 466 Downloads 1,092 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 331 Downloads 1,689 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 256 Downloads 1,020 Views Citations
This article belongs to the Special Issue on Semiconductor Physics

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