DFT Calculation - Articles - Scientific Research Publishing

Starting Point of Cluster-Derived Silicon Nanowires (Articles)

Aijiang Lu

Journal of Modern Physics Vol.4 No.4, April 24, 2013

DOI: 10.4236/jmp.2013.44071 5,692 Downloads 8,025 Views Citations
Computational Model of Successful Mobilization of Voluntary Firefighters (Articles)

Joze Srekl

Open Journal of Safety Science and Technology Vol.4 No.1, March 11, 2014

DOI: 10.4236/ojsst.2014.41006 2,748 Downloads 4,363 Views Citations
Geodetic Datum Transformation Parameters towards WGS84 Applicable to the 1/50k Topographical Map (1981) of Burundi (Articles)

Johan Lavreau

International Journal of Geosciences Vol.7 No.5, May 17, 2016

DOI: 10.4236/ijg.2016.75048 3,150 Downloads 4,976 Views Citations
This article belongs to the Special Issue on Surveying, Mapping and Geodesy
Analytical Calculation of the Energy in a Permanent Magnet (Articles)

Jean-Paul Yonnet, Christian Chillet, Hicham Allag, Lotfi Chouikhi

Journal of Modern Physics Vol.7 No.16, December 5, 2016

DOI: 10.4236/jmp.2016.716196 1,921 Downloads 4,713 Views Citations
This article belongs to the Special Issue on Magnetic Field and Magnetic Theory Research
What Physicians Know about Statistics in Saudi Arabia (Articles)

Hella O. Alothman, Emad Masuadi, Tariq Alothman, Samiah Almehmadi, Mohammed H. Alenazi, Raghad Alothman, Mazen S. Ferwana

Open Journal of Social Sciences Vol.8 No.1, January 17, 2020

DOI: 10.4236/jss.2020.81021 1,520 Downloads 2,741 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 4,649 Downloads 8,817 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 4,551 Downloads 8,576 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 3,966 Downloads 5,981 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 6,376 Downloads 17,006 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 5,761 Downloads 8,398 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 3,711 Downloads 5,064 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 15,733 Downloads 24,900 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 3,627 Downloads 5,019 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 4,958 Downloads 6,724 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 5,174 Downloads 8,792 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 2,304 Downloads 4,738 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 966 Downloads 2,829 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 1,299 Downloads 2,941 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 978 Downloads 3,308 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 804 Downloads 2,160 Views Citations

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