Functional Derivatives with Respect to Density - 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 1,515 Downloads 4,500 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 1,422 Downloads 2,840 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 819 Downloads 2,042 Views Citations
Gas Phase Activation of Methane Molecule with Lead Benzene Dication Complex Ion, [Pb(Benzene)₂]²⁺ (Articles)

Joseph K. Koka

Materials Sciences and Applications Vol.10 No.2, January 29, 2019

DOI: 10.4236/msa.2019.102009 855 Downloads 1,749 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 737 Downloads 1,794 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 1,188 Downloads 3,097 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 922 Downloads 2,387 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 748 Downloads 2,353 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 651 Downloads 1,680 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 504 Downloads 2,381 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 396 Downloads 1,646 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 411 Downloads 1,834 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 321 Downloads 1,313 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 261 Downloads 894 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 155 Downloads 1,002 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 80 Downloads 428 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 35 Downloads 167 Views Citations
The Updated Commentary on the Third Geneva Convention: A New Tool for Generating Respect for International Humanitarian Law (Articles)

Theresa U. Akpoghome, Chukwudumebi O. Joseph-Asoh

Beijing Law Review Vol.13 No.4, December 26, 2022

DOI: 10.4236/blr.2022.134059 338 Downloads 3,212 Views Citations
Students’ Attitudes and Behaviors towards Fair Play in Sport (Articles)

Chenyu Wang

Open Journal of Social Sciences Vol.11 No.5, May 19, 2023

DOI: 10.4236/jss.2023.115008 391 Downloads 2,494 Views Citations
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure (Articles)

Uttam Bhandari, Cheick Oumar Bamba, Yuriy Malozovsky, La Shounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.9, August 8, 2018

DOI: 10.4236/jmp.2018.99111 1,468 Downloads 3,393 Views Citations

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