DFT Studies - Articles - Scientific Research Publishing

Challenges to the Undertaking and Growth of Security and Strategic Studies in Africa (Articles)

Katongole Badhul, Solomom Muchwa Asiimwe, John Paul Kasujja

Open Journal of Social Sciences Vol.13 No.7, July 11, 2025

DOI: 10.4236/jss.2025.137002 105 Downloads 617 Views Citations
Introduction to Advances Historical Studies—Newton Special Issue. History and Historical Epistemology of Science (Articles)

Raffaele Pisano

Advances in Historical Studies Vol.3 No.1, February 28, 2014

DOI: 10.4236/ahs.2014.31001 2,997 Downloads 5,740 Views Citations
This article belongs to the Special Issue on Newton: History and Historical Epistemology of Science
Social Entrepreneurship, An International Perspective (Articles)

Jol Stoffers, Agus Gunawan, Anne Kleefstra

Open Journal of Social Sciences Vol.6 No.10, October 10, 2018

DOI: 10.4236/jss.2018.610002 2,673 Downloads 8,528 Views Citations
Research on Access Network Intrusion Detection System Based on DMT Technology (Articles)

Lingxi Wu, Jie Zhan, Qiange He, Shuiyan He

International Journal of Communications, Network and System Sciences Vol.3 No.5, May 31, 2010

DOI: 10.4236/ijcns.2010.35064 4,625 Downloads 8,755 Views Citations
Solvatochromism and Molecular Selectivity of C-(4-chlorophenyl)-N-phenylnitrone: A Photophysical Study (Articles)

Sneha Salampuria, Tandrima Chaudhuri, Manas Banerjee

Optics and Photonics Journal Vol.2 No.1, March 28, 2012

DOI: 10.4236/opj.2012.21005 4,533 Downloads 8,516 Views Citations
Effect of Monovacancy Defects on Adsorbing of CO, CO₂, NO and NO₂ on Carbon Nanotubes: First Principle Calculations (Articles)

Ahlam A. EL-Barbary, Gehan H. Ismail, Afaf M. Babeer

Journal of Surface Engineered Materials and Advanced Technology Vol.3 No.4, October 21, 2013

DOI: 10.4236/jsemat.2013.34039 3,919 Downloads 5,889 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1, October 29, 2013

DOI: 10.4236/cc.2013.11001 6,299 Downloads 16,893 Views Citations
DFT Study of Monochlorinated Pyrene Compounds (Articles)

Ehab AlShamaileh

Computational Chemistry Vol.2 No.3, July 28, 2014

DOI: 10.4236/cc.2014.23006 5,698 Downloads 8,272 Views Citations
Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond (Articles)

Jumber Kereselidze, Marine Kvaraia, George Mikuchadze

Computational Molecular Bioscience Vol.4 No.2, September 17, 2014

DOI: 10.4236/cmb.2014.42004 3,686 Downloads 5,011 Views Citations
A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer (Articles)

Sohail Ahmad, Sugata Mukherjee

Graphene Vol.3 No.4, October 20, 2014

DOI: 10.4236/graphene.2014.34008 15,666 Downloads 24,664 Views Citations
Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation (Articles)

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

Computational Chemistry Vol.3 No.1, January 16, 2015

DOI: 10.4236/cc.2015.31003 3,612 Downloads 4,967 Views Citations
Adsorption of CO, CO₂, NO and NO₂ on Carbon Boron Nitride Hetero Junction: DFT Study (Articles)

A. A. El-Barbary, Kh. M. Eid, M. A. Kamel, H. O. Taha, G. H. Ismail

Journal of Surface Engineered Materials and Advanced Technology Vol.5 No.4, July 16, 2015

DOI: 10.4236/jsemat.2015.54019 4,923 Downloads 6,649 Views Citations
Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase (Articles)

Rita John, S. Padmavathi

Crystal Structure Theory and Applications Vol.5 No.2, May 13, 2016

DOI: 10.4236/csta.2016.52003 5,096 Downloads 8,639 Views Citations
Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study (Articles)

Ludovid Ngouo Nogheu, Julius Numbonui Ghogomu, Desire Bikele Mama, Nyiang Kennet Nkungli, Elie Younang, Shridhar Ramachandra Gadre

Computational Chemistry Vol.4 No.4, October 25, 2016

DOI: 10.4236/cc.2016.44011 2,285 Downloads 4,666 Views Citations
Extended Koopmans’ Approximation for CASDFT Exchange-Correlation Functional (Articles)

Sergey Gusarov, Yurii Dmitriev

Journal of Applied Mathematics and Physics Vol.6 No.6, June 21, 2018

DOI: 10.4236/jamp.2018.66104 944 Downloads 2,771 Views Citations
Theoretical Study of N-Methyl-3-Phenyl-3-(4-(Trifluoromethyl) Phenoxy) Propan as a Drug and Its Five Derivatives (Articles)

Qabas M. Abdul Hussein AL-Makhzumi, Hussein I. Abdullah, Ramzie R. AL-Ani

Journal of Biosciences and Medicines Vol.6 No.8, August 29, 2018

DOI: 10.4236/jbm.2018.68007 1,259 Downloads 2,859 Views Citations
Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study (Articles)

Assoma Amon Benjamine, Bede Affoué Lucie, Yapo Kicho Denis, Bamba El Hadji Sawaliho

Computational Chemistry Vol.7 No.4, September 30, 2019

DOI: 10.4236/cc.2019.74007 938 Downloads 3,185 Views Citations
DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors (Articles)

Anil Kumar Soni, Pratibha Singh, Vishnu Kumar Sahu

Advances in Biological Chemistry Vol.10 No.1, February 6, 2020

DOI: 10.4236/abc.2020.101001 769 Downloads 2,077 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 670 Downloads 4,233 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 310 Downloads 1,452 Views Citations

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