DFT Calculations - Articles - Scientific Research Publishing

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 40 Downloads 203 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 3,997 Downloads 6,816 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 5,006 Downloads 8,120 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 1,454 Downloads 3,322 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 3,024 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 3,657 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
Assessment of (2E)-1-(4-Methoxyphenyl)-3-(2-Phenyl H-Imidazo [1, 2-a] Pyridine-3-yl) Prop-2-en-1-One Adsorption for Aluminum Corrosion Inhibition in Hydrochloric Acid: Gravimetric, Thermodynamic, and DFT Study (Articles)

Mbouillé Cissé, Souleymane Bamba, Amadou Kouyaté, Mougo André Tigori, Kouadio Achille Yao, Bini Kouamé Dongui, Paulin Marius Niamien

Journal of Materials Science and Chemical Engineering Vol.13 No.10, October 31, 2025

DOI: 10.4236/msce.2025.1310003 44 Downloads 260 Views Citations
A History of the Urban Underground Tunnel (4000 B.C.E. - 1900 C.E.) (Articles)

Robert Steven Diamond, Brian Garret Kassel

Journal of Transportation Technologies Vol.8 No.1, December 5, 2017

DOI: 10.4236/jtts.2018.81002 4,381 Downloads 15,001 Views Citations
One-Electron-Addition to Pentavalent Phosphorus with the Phosphorus-Chlorine Bond as Acceptor Introducing a Fundamental Distinction in Substitution Mechanism between S_N2(P) and S_N2(C) (Articles)

Henk M. Buck

Open Journal of Physical Chemistry Vol.9 No.3, August 30, 2019

DOI: 10.4236/ojpc.2019.93010 793 Downloads 2,082 Views Citations
Exciting News from Indentations onto Silicon, Copper, and Tungsten (Articles)

Gerd Kaupp

Journal of Applied Mathematics and Physics Vol.11 No.12, December 29, 2023

DOI: 10.4236/jamp.2023.1112259 171 Downloads 592 Views Citations
Formation of Hybrid Ring Structure of Cyanurate/Isocyanurate in the Reaction be-tween 2,4,6-Tris(4-Phenyl-Phenoxy)-1, 3,5-Triazine and Phenyl Glycidyl Ether (Articles)

Daisuke Ohno, Kazuya Zenyoji, Youji Kurihara, Kazuyoshi Ueda, Hitoshi Habuka

International Journal of Organic Chemistry Vol.6 No.2, June 3, 2016

DOI: 10.4236/ijoc.2016.62013 3,287 Downloads 5,467 Views Citations

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