Density Functional Theory - Articles - Scientific Research Publishing

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 4,248 Downloads 6,410 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 4,474 Downloads 7,097 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 4,627 Downloads 7,156 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 4,486 Downloads 6,512 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 2,440 Downloads 5,056 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 1,888 Downloads 3,364 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 1,879 Downloads 3,831 Views Citations
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

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

DOI: 10.4236/jmp.2017.84037 1,776 Downloads 3,187 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 1,428 Downloads 2,878 Views Citations
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 1,459 Downloads 4,308 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 1,361 Downloads 2,732 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 791 Downloads 1,964 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 717 Downloads 1,742 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 1,149 Downloads 2,996 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 897 Downloads 2,339 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 622 Downloads 1,607 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 2,279 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 373 Downloads 1,549 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 390 Downloads 1,752 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 296 Downloads 1,246 Views Citations

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