FP-LMTO; DFT - Articles - Scientific Research Publishing

Dyeing Thermodynamics and Supramolecular Structure of Lac Red on Protein Fibers (Articles)

Kewen Fu, Jian Li, Dongkai Qin, Luwei Shi, Xiangyu Ni, Kaikai Zhao, Dequan Xu, Ailin Yuan, Chunling Zheng

Journal of Textile Science and Technology Vol.8 No.2, May 26, 2022

DOI: 10.4236/jtst.2022.82008 330 Downloads 1,350 Views Citations
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy

International Journal of Organic Chemistry Vol.12 No.2, June 9, 2022

DOI: 10.4236/ijoc.2022.122008 318 Downloads 1,236 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 230 Downloads 1,121 Views Citations
Electronic Aspects of the Synergistic Antioxidant Interaction of Various Pairs “Phenolic Food Acid and Glutathione” in Their Reactions with the Stable Radical Cation ABTS^+· (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy, Iolanta I. Balan

International Journal of Organic Chemistry Vol.13 No.3, September 26, 2023

DOI: 10.4236/ijoc.2023.133008 301 Downloads 1,128 Views Citations
Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory (Articles)

Camara Tchambaga Etienne, Sangare Kassoum, Dosso Ouehi, Ablo Evrard, Sekou Diomande, Souleymane Coulibaly, Siomenan Coulibali

Computational Chemistry Vol.12 No.1, January 31, 2024

DOI: 10.4236/cc.2024.121001 223 Downloads 847 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 930 Views Citations
Hybrid Singular Parameter Phasor Measurement Based on the Discrete Fourier Transform (DFT)-Adaptive Artificial Neural Network (ADALINE) Algorithm (Articles)

Gabriel Musonda, Charles Lubobya, Ackim Zulu

Journal of Power and Energy Engineering Vol.13 No.9, September 24, 2025

DOI: 10.4236/jpee.2025.139019 52 Downloads 331 Views Citations
New oxorhenium (V) complex with an imidazol [NN] /hydantoin [SN] mixed ligand system, and radiochemical behavior of its oxotechnetium (V) complex analog (Articles)

N. S. Al-Hokbany, R. M. Mahfouz, I. J. Al-Jammaz

Journal of Biophysical Chemistry Vol.2 No.2, June 1, 2011

DOI: 10.4236/jbpc.2011.22012 4,887 Downloads 9,321 Views Citations
Spectroscopic investigation and density functional theory calculations of mercaptobenzothiazole and mercaptobenzimidazole ligands and their rhenium complexes (Articles)

Noura AlHokbany, Ibrahim AlJammaz

Open Journal of Inorganic Chemistry Vol.1 No.2, July 29, 2011

DOI: 10.4236/ojic.2011.12004 5,774 Downloads 12,755 Views Citations
Surface Photografting of Novel Sulfobetaine Copolymers on Silica (Articles)

Abhishek Kumar, Nazia Tarannum, Meenakshi Singh

Materials Sciences and Applications Vol.3 No.7, July 19, 2012

DOI: 10.4236/msa.2012.37066 5,092 Downloads 8,008 Views Citations
Computational Performances of OFDM Using Different FFT Algorithms (Articles)

Anwarul Azim

International Journal of Communications, Network and System Sciences Vol.6 No.7, July 16, 2013

DOI: 10.4236/ijcns.2013.67037 5,355 Downloads 8,224 Views Citations
Photophysical, Electrochemical and Photovoltaic Properties of Porphyrin-Based Dye Sensitized Solar Cell (Articles)

William Ghann, Tulio Chavez-Gil, Carentxa I. Goede, Hyeonggon Kang, Shamsuddin Khan, Hany Sobhi, Fred Nesbitt, Jamal Uddin

Advances in Materials Physics and Chemistry Vol.7 No.5, May 17, 2017

DOI: 10.4236/ampc.2017.75013 2,673 Downloads 6,379 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 871 Downloads 2,816 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 554 Downloads 2,857 Views Citations
Adaptive Artificial Neural Network (ADALINE) Dynamic Phase Error Estimation Based on the Average Correlation Coefficient (Articles)

Gabriel Musonda, Charles Lubobya, Ackim Zulu

World Journal of Engineering and Technology Vol.13 No.3, July 3, 2025

DOI: 10.4236/wjet.2025.133028 80 Downloads 465 Views Citations
In Vitro Antischistosomal Potentials of 1-(quinolin-2-yl)-N-(quinolin-8-yl)methanimine, 2-((quinolin-8-ylimino)methyl)quinolin-8-ol and N-(pyridin-2-ylmethyl)-1-(quinolin-2-yl)methanimine] Heteroaryl Schiff Bases and Their Zn(II) Complexes: Synthesis, Characterisation, Density Functional Theory Studies, Molecular Docking and in Silico Pharmacokinetics Properties (Articles)

Celine Kekwi Ngwang, Mireille Sylviane Dongmo Nguepi, Jean Hubert Nono, Marius Belmondo Tincho, Mirabel Akongwi, Domiriane Ornela Madjougne Foudjo, Darline Dize, Diana Sandra Wendji Monkam, David Woutouoba Ntieche, Alvine Kengne, Felicite Majoumo-Mbe

Open Journal of Inorganic Chemistry Vol.16 No.2, April 14, 2026

DOI: 10.4236/ojic.2026.162002 41 Downloads 206 Views Citations
A First Principles Simulation Framework for the Interactions between a Si(001) Surface and a Scanning Probe (Articles)

Dung Q. Ly, Charalampos Makatsoris

Journal of Surface Engineered Materials and Advanced Technology Vol.2 No.3A, July 27, 2012

DOI: 10.4236/jsemat.2012.223030 4,770 Downloads 8,050 Views Citations
This article belongs to the Special Issue on
Theoretical Study on the Optical and Electrical Properties of Al_xGa_1-xN Crystals (Articles)

Xuewen Wang, Yuzhou Jing, Xinkang Zhu, Chan Liu, Jiangni Yun, Zhiyong Zhang

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A063 3,999 Downloads 6,818 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Regioselective Direct Carboxylation of 2-Naphthol with Supercritical CO₂ in the Presence of K₂CO₃ (Articles)

Shigeki Furukawa, Kensuke Otokawa, Osamu Sasaki, Ken Nakayasu, Tatsuaki Yamaguchi

International Journal of Organic Chemistry Vol.3 No.3, September 24, 2013

DOI: 10.4236/ijoc.2013.33028 5,007 Downloads 8,122 Views Citations
The Effective Chiral Model of Quantum Hadrodynamics Applied to Nuclear Matter and Neutron Stars (Articles)

Hiroshi Uechi

Journal of Applied Mathematics and Physics Vol.3 No.2, January 30, 2015

DOI: 10.4236/jamp.2015.32017 4,975 Downloads 6,131 Views Citations

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