MP2 and DFT - Articles - Scientific Research Publishing

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 6,379 Downloads 17,012 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 5,764 Downloads 8,406 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 3,712 Downloads 5,068 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 15,741 Downloads 24,920 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 4,960 Downloads 6,729 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 5,175 Downloads 8,802 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 2,305 Downloads 4,743 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 2,832 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 2,944 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 979 Downloads 3,318 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 805 Downloads 2,169 Views Citations
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 592 Downloads 2,257 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 4,373 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 335 Downloads 1,528 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 1,086 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 1,724 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 2,476 Downloads 5,136 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 1,106 Downloads 2,665 Views Citations
Electronic and Structural Properties of Li₃AlP₂ and Li₃AlAs₂ from First Principles (Articles)

Mehrdad Dadsetani, Shirin Namjoo

Journal of Modern Physics Vol.2 No.9, September 16, 2011

DOI: 10.4236/jmp.2011.29110 4,766 Downloads 9,641 Views Citations

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