Correct Applications of DFT - Articles - Scientific Research Publishing

Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices (Articles)

Ahlam A. El-Barbary, Mohamed A. Kamel, Khaled M. Eid, Hayam O. Taha, Mohamed M. Hassan

Graphene Vol.4 No.4，September 9, 2015

DOI: 10.4236/graphene.2015.44009 3,559 Downloads 4,489 Views Citations
High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study (Articles)

S. Abdel Aal, A. S. Shalabi, K. A. Soliman

Journal of Quantum Information Science Vol.5 No.4，December 30, 2015

DOI: 10.4236/jqis.2015.54016 4,751 Downloads 6,256 Views Citations
Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation (Articles)

Masoud Karimi

Computational Chemistry Vol.4 No.1，January 13, 2016

DOI: 10.4236/cc.2016.41002 4,260 Downloads 5,896 Views Citations
Density Functional Theory Study of Exohedral Carbon Atoms Effect on Electrophilicity of Nicotine: Comparative Analysis (Articles)

S. Dheivamalar, L. Sugi, K. Ambigai

Computational Chemistry Vol.4 No.1，January 29, 2016

DOI: 10.4236/cc.2016.41003 2,885 Downloads 4,811 Views Citations
Photochemical Reactions of Microcystin-LR Following Irradiation with UV Light (Articles)

Yoshihiro Mizukami

Open Journal of Physical Chemistry Vol.6 No.4，October 25, 2016

DOI: 10.4236/ojpc.2016.64008 1,845 Downloads 3,160 Views Citations
Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube (Articles)

Afshin Abbasi, Hossein Mostaanzadeh, Reza Safari, Ebrahim Honarmand

Computational Chemistry Vol.5 No.1，December 6, 2016

DOI: 10.4236/cc.2017.51001 1,613 Downloads 2,777 Views Citations
DFT-Comparison of Anti-Cancer Effect of Ibuprofen Drug Anions and Breast Cancer Treatment by Ethanolic Solution of Nitrobenzaldehyde in Two Hours (Articles)

Anwar El-Shahawy

Computational Chemistry Vol.5 No.1，December 15, 2016

DOI: 10.4236/cc.2017.51002 1,729 Downloads 3,619 Views Citations
A Proposed Orthogonal Chirp Division Multiplexing (OCDM) Multicarrier Transceiver Based on the Discrete Fractional Cosine Transform (Articles)

Hani Attar, Ahmed Solyman

Journal of Computer and Communications Vol.5 No.2，February 24, 2017

DOI: 10.4236/jcc.2017.52005 1,653 Downloads 3,183 Views Citations
Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method (Articles)

Fatma Sevin, Mostafa Asghari Dilmani, Kübra Sarıkavak, Samira Farshbaf Jeddi

Computational Chemistry Vol.5 No.2，April 30, 2017

DOI: 10.4236/cc.2017.52007 1,464 Downloads 2,460 Views Citations
Quantitative Structure Anti-Cancer Activity Relationship (QSAR) of a Series of Ruthenium Complex Azopyridine by the Density Functional Theory (DFT) Method (Articles)

Kouakou Nobel N’guessan, Mamadou Guy-Richard Koné, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao

Computational Molecular Bioscience Vol.7 No.2，June 29, 2017

DOI: 10.4236/cmb.2017.72002 1,383 Downloads 3,094 Views Citations
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study (Articles)

Yeddu Sushma Priya, Kokkiripati Ramachandra Rao, Pallavajhula Venkata Chalapathi, Adamilli Veeraiah

Journal of Modern Physics Vol.9 No.4，March 30, 2018

DOI: 10.4236/jmp.2018.94049 996 Downloads 2,317 Views Citations
This article belongs to the Special Issue on Advances in Density Functional Theory
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors (Articles)

Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.8 No.2，June 7, 2018

DOI: 10.4236/cmb.2018.82004 1,017 Downloads 2,335 Views Citations
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl₂(4,6-Dimethyl-Phenylazopyridine)₂ as Potential Cancer Drugs: DFT and TD-DFT Investigations (Articles)

Nobel Kouakou N’Guessan, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao

Computational Chemistry Vol.6 No.3，July 4, 2018

DOI: 10.4236/cc.2018.63003 963 Downloads 2,563 Views Citations
7-(2-Ethyltiophenyl) Theophylline as Copper Corrosion Inhibitor in 1M HNO₃ (Articles)

Ouédraogo Augustin, Akpa Sagne Jacques, Diki N’guessan Yao Silvère, Diomande Gbe Gondo Didier, Coulibaly Nagnonta Hippolyte, Trokourey Albert

Journal of Materials Science and Chemical Engineering Vol.6 No.8，August 31, 2018

DOI: 10.4236/msce.2018.68004 1,031 Downloads 2,118 Views Citations
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter (Articles)

Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.9 No.1，March 18, 2019

DOI: 10.4236/cmb.2019.91002 847 Downloads 2,188 Views Citations
Analysis of Iron, Scandium, Samarium, and Zinc in Commercial Fertilizers and the Chemistry behind the Stability of These Metals in the Fertilizers (Articles)

Md Sajjadur Rahman, Syed Mohammod Hossain, Mir Tamzid Rahman, Mahbub Kabir

Journal of Agricultural Chemistry and Environment Vol.8 No.3，August 16, 2019

DOI: 10.4236/jacen.2019.83013 810 Downloads 1,639 Views Citations
DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids (Articles)

Doh Soro, Lynda Ekou, Bafétigué Ouattara, Mamadou Guy-Richard Kone, Tchirioua Ekou, Nahossé Ziao

Computational Molecular Bioscience Vol.9 No.3，September 2, 2019

DOI: 10.4236/cmb.2019.93006 725 Downloads 1,699 Views Citations
Dipole Moments of the Bioactive Constituents Present in Flutab Drug by Ab-Initio Calculations (Articles)

Raghad Alajlani, Amal Alssadi

Open Journal of Physical Chemistry Vol.9 No.4，November 8, 2019

DOI: 10.4236/ojpc.2019.94013 968 Downloads 2,791 Views Citations
Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory (Articles)

Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.9 No.4，November 25, 2019

DOI: 10.4236/cmb.2019.94008 604 Downloads 1,647 Views Citations
Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone (Articles)

Ouattara Mahama, Koné Aboudramane, Koné Soleymane, Collet Sylvain, Diomandé Sekou, Sissouma Drissa

Open Journal of Medicinal Chemistry Vol.10 No.3，August 17, 2020

DOI: 10.4236/ojmc.2020.103006 635 Downloads 2,044 Views Citations

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