DFT - Articles - Scientific Research Publishing

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 12,753 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
Synthesis, Structural Characterization and DFT Studies of Silver(I) Complex Salt of Bis(4,5-dihydro-1H-benzo[g]indazole) (Articles)

Tanyi Rogers Fomuta, Golngar Djimassingar, Jean Ngoune, Nana Odette Ngnabeuye, Jean Jacques Anguile, Justin Nenwa

Crystal Structure Theory and Applications Vol.6 No.2, May 28, 2017

DOI: 10.4236/csta.2017.62002 1,469 Downloads 2,980 Views Citations
Synthesis, Rietveld Refinement and DFT Studies of Bis(4,5-dihydro-1H-benzo[g]indazole)silver(I) Hexafluorophosphate Complex Salt (Articles)

Tanyi Rogers Fomuta, Jean Ngoune, Golngar Djimassingar, Tayo Alain Djampouo, Junior Ma Ntep Tobie Matemb, Jean Jacques Anguile, Justin Nenwa

Open Journal of Inorganic Chemistry Vol.7 No.4, October 30, 2017

DOI: 10.4236/ojic.2017.74007 1,281 Downloads 2,878 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 1,455 Downloads 3,324 Views Citations
Synthesis, Characterization and DFT Studies of Two Zinc(II) Complexes Based on 2-Isopropylimidazole (Articles)

Jean Jacques Anguile, Odette Nana Ngnabeuye, Ndosiri Ndoye Bridget, Tanyi Rogers Fomuta, Alvine Loris Djoumbissie, Alain Charly Kuate Tagne, Jean Ngoune

Open Journal of Inorganic Chemistry Vol.8 No.4, October 30, 2018

DOI: 10.4236/ojic.2018.84009 1,175 Downloads 3,026 Views Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,003 Downloads 3,658 Views Citations
First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH₃ (Articles)

Tao Liu, Tao Gao

Journal of Applied Mathematics and Physics Vol.11 No.4, April 28, 2023

DOI: 10.4236/jamp.2023.114073 215 Downloads 777 Views Citations
DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study (Articles)

Nour Elyakine Amraoui, Dalila Hammoutène

Computational Chemistry Vol.12 No.4, October 31, 2024

DOI: 10.4236/cc.2024.124004 143 Downloads 916 Views Citations

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