DFT Calculation - Articles - Scientific Research Publishing

Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand (Articles)

Divine Mbom Yufanyi, Hubert Jean Nono, Amah Colette Benedicta Yuoh, Che Dieudonne Tabong, Wirsiy Judith, Agwara Moise Ondoh

Open Journal of Inorganic Chemistry Vol.11 No.3, July 8, 2021

DOI: 10.4236/ojic.2021.113005 591 Downloads 2,252 Views Citations
Catechin and Epicatechin. What’s the More Reactive? (Articles)

Essoh Akpa Eugène, N’guessan Boka Robert, Adenidji Ganiyou, Yapo Kicho Denis, Adjou Ané, Bamba El Hadji Sawaliho

Computational Chemistry Vol.10 No.2, March 11, 2022

DOI: 10.4236/cc.2022.102003 696 Downloads 4,367 Views Citations
Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes (Articles)

Insa Seck, Mohamed Lamine Sall, Atoumane Ndiaye, Samba Fama Ndoye, Lalla Aïcha Ba, Matar Seck

International Journal of Organic Chemistry Vol.13 No.4, December 6, 2023

DOI: 10.4236/ijoc.2023.134009 334 Downloads 1,521 Views Citations
A Computational Study of Microhydrated N-Acetyl-Phenylalaninylamide (NAPA): Kinetics and Thermodynamics (Articles)

Mohammad Alauddin, Mohammad Masud Parvez, Mohammad Abdul Matin

Computational Molecular Bioscience Vol.13 No.4, December 13, 2023

DOI: 10.4236/cmb.2023.134005 285 Downloads 1,084 Views Citations
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 341 Downloads 1,718 Views Citations
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice (Articles)

Diola Bagayoko

Journal of Modern Physics Vol.7 No.9, May 26, 2016

DOI: 10.4236/jmp.2016.79083 2,475 Downloads 5,130 Views Citations
This article belongs to the Special Issue on Density Functional Theory Research
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 1,102 Downloads 2,655 Views Citations
Wavelet Entropy Based Algorithm for Fault Detection and Classification in FACTS Compensated Transmission Line (Articles)

Amany M. El-Zonkoly, Hussein Desouki

Energy and Power Engineering Vol.3 No.1, February 25, 2011

DOI: 10.4236/epe.2011.31006 6,750 Downloads 13,012 Views Citations
New components of the mercury’s perihelion precession (Articles)

J. J. Smulsky

Natural Science Vol.3 No.4, April 20, 2011

DOI: 10.4236/ns.2011.34034 10,523 Downloads 16,672 Views Citations
Theoretical Study of Kaolinite Structure; Energy Minimization and Crystal Properties (Articles)

Mohamed Salah Karmous

World Journal of Nano Science and Engineering Vol.1 No.2, June 29, 2011

DOI: 10.4236/wjnse.2011.12009 9,161 Downloads 19,650 Views Citations
Performance Improvement of GPS GDOP Approximation Using Recurrent Wavelet Neural Network (Articles)

S. Tafazoli, M. R. Mosavi

Journal of Geographic Information System Vol.3 No.4, October 19, 2011

DOI: 10.4236/jgis.2011.34029 6,334 Downloads 10,411 Views Citations
Theoretical DFT(B3LYP)/6-31+G(d) study on the prediction of the preferred interaction site of 3-methyl-4-pyrimidone with different proton donors (Articles)

Mayaliwa Muzomwe, Guido Maes, Okuma Emile Kasende

Natural Science Vol.4 No.5, May 18, 2012

DOI: 10.4236/ns.2012.45041 7,687 Downloads 13,149 Views Citations
Accuracy of the Small Field Dosimetry Using the Acuros XB Dose Calculation Algorithm within and beyond Heterogeneous Media for 6 MV Photon Beams (Articles)

Sotirios Stathakis, Carlos Esquivel, Luis Vazquez Quino, Pamela Myers, Oscar Calvo, Panayiotis Mavroidis, Alonso N. Gutiérrez, Niko Papanikolaou

International Journal of Medical Physics, Clinical Engineering and Radiation Oncology Vol.1 No.3, November 23, 2012

DOI: 10.4236/ijmpcero.2012.13011 11,656 Downloads 19,333 Views Citations
A method to calculate the acetabular cup anteversion after total hip replacement based on 3D coordinate system (Articles)

Zhenhua Zhang, Fujie Sun, Jie Li, Hongbiao Li, Yiqi Deng, Guodong Yin

Journal of Biomedical Science and Engineering Vol.6 No.10, October 21, 2013

DOI: 10.4236/jbise.2013.610119 4,312 Downloads 6,947 Views Citations
The Optimal Power Flow Calculation of Power System Based on the Annealing Algorithm (Articles)

Xiaodong Yu

Energy and Power Engineering Vol.5 No.4B, November 11, 2013

DOI: 10.4236/epe.2013.54B153 7,570 Downloads 9,360 Views Citations
Date Conversion in BPA and PSS/E Based on China Southern Power Grid (Articles)

Kezhen Liu, Kezhen Liu, Qinzhi Wang, Hongchun Shu, Hao Hu

Energy and Power Engineering Vol.5 No.4B, November 20, 2013

DOI: 10.4236/epe.2013.54B269 5,637 Downloads 7,176 Views Citations
Static Reservoir Modeling Using Well Log and 3-D Seismic Data in a KN Field, Offshore Niger Delta, Nigeria (Articles)

Lukumon Adeoti, Njoku Onyekachi, Olawale Olatinsu, Julius Fatoba, Musa Bello

International Journal of Geosciences Vol.5 No.1, January 23, 2014

DOI: 10.4236/ijg.2014.51011 9,755 Downloads 15,350 Views Citations
Research of Integration of Setting Calculation System (Articles)

Juan Wang, Xuedong Li, Ruiqin Si, Jinlan Cui, Tao Fu, Li Chen

Journal of Power and Energy Engineering Vol.2 No.9, September 17, 2014

DOI: 10.4236/jpee.2014.29024 5,335 Downloads 6,269 Views Citations
A Novel Profit Potential Calculation Method Applied to Web Manufacturing (Articles)

Riku Pihko

Modern Economy Vol.6 No.4, April 3, 2015

DOI: 10.4236/me.2015.64040 2,693 Downloads 4,017 Views Citations
Theoretical Study on Pd-Catalyzed Acylation of Allylic Esters with Acylsilanes and Acylstannanes (Articles)

Shohei Sanada, Michinori Sumimoto, Kenji Hori

International Journal of Organic Chemistry Vol.5 No.4, December 9, 2015

DOI: 10.4236/ijoc.2015.54024 3,987 Downloads 5,520 Views Citations

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