3-DC Efficiency; Binding Constant; Nitrone Selectivity; DFT - Articles

Interaction of Atoms with Grain Surfaces in Steel: Periodic Dependence of Binding Energy on Atomic Number and Influence on Wear Resistance (Articles)

Yuri F. Migal, Vladimir I. Kolesnikov, Vladimir N. Doronkin, Evgeni S. Novikov

Advances in Materials Physics and Chemistry Vol.2 No.4，December 28, 2012

DOI: 10.4236/ampc.2012.24030 5,886 Downloads 8,314 Views Citations
Functional N-Representability in 2-Matrix, 1-Matrix, and Density Functional Theories (Articles)

Eduardo V. Ludeña, F. Javier Torres, Cesar Costa

Journal of Modern Physics Vol.4 No.3A，March 29, 2013

DOI: 10.4236/jmp.2013.43A055 5,853 Downloads 10,250 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor (Articles)

Ngangbam Bedamani Singh, Barnali Bhattacharya, Utpal Sarkar

Soft Nanoscience Letters Vol.3 No.4A，December 4, 2013

DOI: 10.4236/snl.2013.34A003 3,565 Downloads 5,756 Views Citations
This article belongs to the Special Issue on Indo-US International Workshop on Nanosensor Science & Technology
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 4,004 Downloads 12,823 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 6,239 Downloads 11,082 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 5,366 Downloads 7,183 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 4,331 Downloads 5,773 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 3,853 Downloads 4,891 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 5,390 Downloads 7,578 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 4,830 Downloads 6,489 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 3,720 Downloads 4,769 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 3,559 Downloads 4,490 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 6,259 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 4,263 Downloads 5,904 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 4,816 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 1,846 Downloads 3,164 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 3,620 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 3,184 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 2,463 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 1,384 Downloads 3,098 Views Citations

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