TD-DFT - Articles - Scientific Research Publishing

Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses (Articles)

Konaté Abdoulaye, Bédé Affoué Lucie, Ouattara Lamoussa, Koné Soleymane, Bamba Kafoumba

Journal of Materials Science and Chemical Engineering Vol.12 No.3，March 29, 2024

DOI: 10.4236/msce.2024.123004 125 Downloads 666 Views Citations
Theoretical Study of Dibenzothiophene Based Electron Transport Materials (Articles)

Asanga B. Padmaperuma

Advances in Materials Physics and Chemistry Vol.2 No.4，December 31, 2012

DOI: 10.4236/ampc.2012.24033 6,134 Downloads 9,029 Views Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses (Articles)

Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre

Computational Chemistry Vol.3 No.3，October 28, 2015

DOI: 10.4236/cc.2015.33005 4,240 Downloads 6,538 Views Citations
DFT-Comparison of Anti-Cancer Effect of Ibuprofen Drug Anions and Breast Cancer Treatment by Ethanolic Solution of Nitrobenzaldehyde in Two Hours (Articles)

Anwar El-Shahawy

Computational Chemistry Vol.5 No.1，December 15, 2016

DOI: 10.4236/cc.2017.51002 1,729 Downloads 3,620 Views Citations
Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application (Articles)

Nyanda Madili, Alexander Pogrebnoi, Tatiana Pogrebnaya

Computational Chemistry Vol.6 No.4，October 31, 2018

DOI: 10.4236/cc.2018.64007 942 Downloads 2,092 Views Citations
Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes (Articles)

Bamba Kafoumba, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N’guessan, Ehouman Ahissan Donatien, Ziao Nahossé

Computational Chemistry Vol.9 No.2，April 30, 2021

DOI: 10.4236/cc.2021.92006 410 Downloads 1,426 Views Citations
Theoretical Investigation of Ru(II) Complexes as Photosensitizer for Photodynamic Therapy (Articles)

Bamba Kafoumba, Ouattara Lamoussa, Massapihanhoro Pierre Ouattara, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, N’guessan Kouakou Nobel, Ehouman Ahissan Donatien, Ziao Nahossé

Computational Molecular Bioscience Vol.12 No.2，June 29, 2022

DOI: 10.4236/cmb.2022.122007 145 Downloads 736 Views Citations
Investigation of Structural and Electronic Properties of [Tris(Benzene-1,2-Dithiolato)M]^3- (M = V, Cr, Mn, Fe and Co) Complexes: A Spectroscopic and Density Functional Theoretical Study (Articles)

Mohammad A. Matin, Md. Abdur Rahman

Advances in Chemical Engineering and Science Vol.9 No.4，October 9, 2019

DOI: 10.4236/aces.2019.94023 713 Downloads 2,150 Views Citations
Redshift of Excitation Wavelength Caused by the Concentration of L-Tryptophan in Water: A Theoretical and Experimental Study (Articles)

Diana Milena Uriza-Prias, Antonio Méndez-Blas, Juan Francisco Rivas-Silva

Open Journal of Physical Chemistry Vol.11 No.2，May 26, 2021

DOI: 10.4236/ojpc.2021.112005 421 Downloads 2,194 Views Citations

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