Pyrazolopyrimidine Derivative; Corrosion Inhibitors; Adsorption; DFT Calculations; Fukui Function - Articles

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 4,541 Downloads 9,126 Views Citations
Raman Optical Activity and Raman Spectra of Amphetamine Species—Quantum Chemical Model Calculations and Experiments (Articles)

Rolf Willestofte Berg, Irene Shim, Peter Cyril White, Salim Abdali

American Journal of Analytical Chemistry Vol.3 No.6，June 21, 2012

DOI: 10.4236/ajac.2012.36054 6,748 Downloads 11,332 Views Citations
Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy Al_xIn_1–xAs (Articles)

Mohammed Ameri, Fatima Boufadi, Amina Touia, Meriem Faudil, Djelloul Hachemane, Keltouma Boudia, Amel Slamani, Adjadj Aze-Eddine

Materials Sciences and Applications Vol.3 No.10，October 22, 2012

DOI: 10.4236/msa.2012.310099 6,271 Downloads 10,235 Views Citations
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 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
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
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
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
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
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
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 965 Downloads 2,568 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 2,190 Views Citations

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