DFT Calculation - Articles - Scientific Research Publishing

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 103 Downloads 528 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 70 Downloads 282 Views Citations
Thermodynamic Equilibrium of the Saturated Fluid with a Free Surface Area and the Internal Energy as a Function of the Phase-Specific Volumes and Vapor Pressure (Articles)

Albrecht Elsner

Engineering Vol.7 No.9, September 25, 2015

DOI: 10.4236/eng.2015.79053 2,866 Downloads 4,192 Views Citations
Coulomb Interaction in H₂ Molecule for States beyond the Ground State (Articles)

Haiduke Sarafian

Journal of Modern Physics Vol.7 No.6, March 29, 2016

DOI: 10.4236/jmp.2016.76055 2,109 Downloads 3,429 Views Citations
Algebraic Calculation Method of One-Dimensional Steady Compressible Gas Flow (Articles)

Andrey Tolmachev

Open Journal of Fluid Dynamics Vol.7 No.1, March 23, 2017

DOI: 10.4236/ojfd.2017.71006 1,505 Downloads 2,996 Views Citations
An Improved Method of the Energy Loss Calculation Considering the Volatility of Wind Power Generation (Articles)

Bo Ruan, Tingting Hou, Yu Li, Zhen Mei, Jun Huang

Energy and Power Engineering Vol.9 No.4B, April 6, 2017

DOI: 10.4236/epe.2017.94B033 2,979 Downloads 5,443 Views Citations
A Reanalysis of the Two Swimmers Problem, as Frequent Model of Michelson’s Interferometric Experiment Demonstrating that Transversal Path Is Not an Isosceles but a Right Triangle and the Race Will End in a Tie (Articles)

Ioan Has, Simona Miclaus, Aurelian Has

Journal of Applied Mathematics and Physics Vol.6 No.7, July 27, 2018

DOI: 10.4236/jamp.2018.67127 944 Downloads 2,049 Views Citations
Pseudoscalar Top-Bottom Quark-Antiquark Composite as the Resonance with 28 GeV at the LHC: Hadron Masses and Higgs Boson Masses Based on the Periodic Table of Elementary Particles (Articles)

Ding-Yu Chung

Journal of Modern Physics Vol.9 No.14, December 28, 2018

DOI: 10.4236/jmp.2018.914164 1,002 Downloads 2,038 Views Citations
Effects of Numerical Methods on the Calculation of Developing Plane Channel Flow (Articles)

Ronald M. C. So

Journal of Applied Mathematics and Physics Vol.10 No.6, June 30, 2022

DOI: 10.4236/jamp.2022.106142 290 Downloads 1,065 Views Citations
Improving Costing in the Food Production and Service Industry Supply Chain (A Case Study Based on Activity-Based Costing) (Articles)

Luvsandash Oyuntsetseg, Shurenchuluun Tserendulam, Baljir Khishigtogtokh

Open Journal of Business and Management Vol.14 No.2, March 13, 2026

DOI: 10.4236/ojbm.2026.142064 107 Downloads 658 Views Citations
Standardized Pathways for Sustainability Assessment of Hydrogen Fuel Cell Vehicles and International Comparative Study (Articles)

Jingshu Hao, Ruiyu Lin, Rui Su, Jianing Liu, Wenqing Zhao, Qian Lin, Chonggang Yang

Journal of Power and Energy Engineering Vol.14 No.6, June 30, 2026

DOI: 10.4236/jpee.2026.146005 20 Downloads 104 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 4,801 Downloads 8,129 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 4,043 Downloads 6,899 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 5,026 Downloads 6,228 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 1,486 Downloads 3,035 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 1,309 Downloads 2,938 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 1,467 Downloads 3,390 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 1,209 Downloads 3,096 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 2,060 Downloads 3,790 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 230 Downloads 823 Views Citations

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