DFT - Articles - Scientific Research Publishing

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 6,090 Downloads 8,818 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 6,052 Downloads 10,903 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 3,717 Downloads 6,195 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 4,148 Downloads 13,355 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 6,389 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 5,032 Downloads 7,127 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 6,794 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 4,429 Downloads 6,549 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

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