DFT Studies - Articles - Scientific Research Publishing

Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy (Articles)

Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov

Computational Chemistry Vol.2 No.1, January 10, 2014

DOI: 10.4236/cc.2014.21001 4,148 Downloads 13,354 Views Citations
DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives (Articles)

Nuha Ahmed Wazzan, Fatma Mohamed Mahgoub

Open Journal of Physical Chemistry Vol.4 No.1, January 29, 2014

DOI: 10.4236/ojpc.2014.41002 6,472 Downloads 11,804 Views Citations
DFT Study of Poly Furfuryl Alcohol-Rhodamine B Blend (Articles)

Aqeel M. Ali, Ali H. Al-Mowali

Advances in Chemical Engineering and Science Vol.4 No.2, April 14, 2014

DOI: 10.4236/aces.2014.42019 5,510 Downloads 7,652 Views Citations
A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives (Articles)

María J. Márquez, María B. Márquez, Pablo G. Cataldo, Silvia A. Brandán

Open Journal of Synthesis Theory and Applications Vol.4 No.1, January 8, 2015

DOI: 10.4236/ojsta.2015.41001 4,526 Downloads 6,388 Views Citations
Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes (Articles)

Saheed A. Popoola, Abdulaziz A. Al-Saadi

Journal of Applied Mathematics and Physics Vol.3 No.2, January 30, 2015

DOI: 10.4236/jamp.2015.32021 3,986 Downloads 5,404 Views Citations
Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory (Articles)

Jyothi Prashanth, Gaddam Ramesh, Jarupula Laxman Naik, Jai Kishan Ojha, Byru Venkatram Reddy, Gandham Ramana Rao

Optics and Photonics Journal Vol.5 No.3, March 25, 2015

DOI: 10.4236/opj.2015.53008 5,611 Downloads 8,444 Views Citations
This article belongs to the Special Issue on Laser Spectroscopy and Sensing
Synthesis, Crystal Structure and Infrared Characterization of Bis(4-dimethylamino-pyridinium) Tetrachlorocuprate (Articles)

Mahjouba Ben Nasr, Frédéric Lefebvre, Chérif Ben Nasr

American Journal of Analytical Chemistry Vol.6 No.5, April 13, 2015

DOI: 10.4236/ajac.2015.65044 5,031 Downloads 7,126 Views Citations
The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets (Articles)

Ahlam A. El-Barbary, Mohamed A. Kamel, Khaled M. Eid, Hayam O. Taha, Rasha A. Mohamed, Mohammed A. Al-Khateeb

Graphene Vol.4 No.4, September 9, 2015

DOI: 10.4236/graphene.2015.44008 3,845 Downloads 5,114 Views Citations
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 3,686 Downloads 4,883 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 4,885 Downloads 6,793 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 4,428 Downloads 6,547 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 3,027 Downloads 5,417 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 1,974 Downloads 3,625 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 1,742 Downloads 3,225 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 1,866 Downloads 4,079 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 1,786 Downloads 3,676 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 1,594 Downloads 2,859 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 1,512 Downloads 3,567 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 1,182 Downloads 3,059 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 1,138 Downloads 2,833 Views Citations

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