Density Functional Calculations - Articles - Scientific Research Publishing

Photoionization Study of the 2s²2p² (¹D)ns(²D), 2s²2p² (¹D)nd(²P), 2s²2p² (¹D)nd(²S), 2s²2p² (¹S)nd²D, and 2s²2p³ (³P)np(²D) Rydberg Series of O+ Ions via the Modified Atomic Orbital Theory (Articles)

Malick Sow, Fatou Ndoye, Alassane Traoré, Abdou Diouf, Boubacar Sow, Youssou Gning, Papa Amadou Lamine Diagne

Journal of Modern Physics Vol.12 No.10, August 18, 2021

DOI: 10.4236/jmp.2021.1210086 339 Downloads 1,310 Views Citations
Modified Atomic Orbital Theory of the O⁺ Ion Originating from 2D⁰ and 4S⁰ Metastable States (Articles)

Malick Sow, Fatou Ndoye, Babou Diop, Alassane Traoré, Abdou Diouf, Boubacar Sow

Journal of Applied Mathematics and Physics Vol.10 No.6, June 7, 2022

DOI: 10.4236/jamp.2022.106128 223 Downloads 1,101 Views Citations
The Confinement of Electromagnetic Radiation of Nanoemitters in a Multilayered Microsphere with Left-Handed Layers (Articles)

Gennadiy Burlak, Alfredo Díaz-de-Anda

Journal of Electromagnetic Analysis and Applications Vol.2 No.12, December 29, 2010

DOI: 10.4236/jemaa.2010.212086 4,883 Downloads 8,591 Views Citations
Structure and Bonding of Nanolayered Ternary Phosphides (Articles)

Abdelkader Yakoubi, Hanane Mebtouche, Mohamed Ameri, Bachir Bouhafs

Materials Sciences and Applications Vol.2 No.10, October 17, 2011

DOI: 10.4236/msa.2011.210187 5,635 Downloads 9,576 Views Citations
Analysis of Ringing and Noise in FE and FDTD Calculated Acoustic Pulse Profiles (Articles)

Arthur Every, Laurent Aebi, Jurg Dual

Applied Mathematics Vol.3 No.10A, November 1, 2012

DOI: 10.4236/am.2012.330191 4,676 Downloads 7,355 Views Citations
This article belongs to the Special Issue on Optimization
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO₃ Rhombohedral Perovskite (Articles)

Abdelkader Boudali, Fatiha Saadaoui, Mostefa Zemouli, Mohamed Driss Khodja, Kadda Amara

Advances in Materials Physics and Chemistry Vol.3 No.2, June 5, 2013

DOI: 10.4236/ampc.2013.32020 5,331 Downloads 9,269 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 6,470 Downloads 11,800 Views Citations
Radioecology: Why Bother? (Articles)

Emily Amanda Caffrey, Mary Elizabeth Leonard, Jonathan Bamberger Napier, Delvan Reed Neville, Kathryn Ann Higley

Journal of Environmental Protection Vol.5 No.3, February 28, 2014

DOI: 10.4236/jep.2014.53022 4,585 Downloads 7,527 Views Citations
This article belongs to the Special Issue on Radioactive Contamination
On the Accuracy of the Complete Basis Set Extrapolation for Anionic Systems: A Case Study of the Electron Affinity of Methane (Articles)

Alejandro Ramírez-Solís

Computational Chemistry Vol.2 No.2, April 29, 2014

DOI: 10.4236/cc.2014.22005 6,863 Downloads 11,739 Views Citations
Chemical Degradation of Indigo Potassium Tetrasulfonate Dye by Advanced Oxidation Processes (Articles)

Veronica Camargo, Elba Ortiz, Hugo Solis, Carlos M. Cortes-Romero, Sandra Loera-Serna, Carlos J. Perez

Journal of Environmental Protection Vol.5 No.13, October 30, 2014

DOI: 10.4236/jep.2014.513128 5,458 Downloads 7,275 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
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 7,125 Views Citations
Modern Ab-Initio Calculations on Modified Tomas-Fermi-Dirac Theory (Articles)

Sergey Seriy

Open Journal of Modelling and Simulation Vol.3 No.3, June 24, 2015

DOI: 10.4236/ojmsi.2015.33010 5,566 Downloads 8,121 Views Citations
Application of GC/EIMS in Combination with Semi-Empirical Calculations for Identification and Investigation of Some Volatile Components in Basil Essential Oil (Articles)

Mamoun S. M. Abd El-Kareem, Mohamed Abd El Fattah Rabbih, Ezzat Taha Mohamed Selim, Elsherbiny Abd El-monem Elsherbiny, Ayman Yasen El-Khateeb

International Journal of Analytical Mass Spectrometry and Chromatography Vol.4 No.1, March 30, 2016

DOI: 10.4236/ijamsc.2016.41002 5,398 Downloads 10,002 Views Citations
Comparative Molecular Mechanics and Quantum Mechanics Study of Monohydration of Nucleic Acid Bases (Articles)

Job Lino-Pérez, Eduardo González-Jiménez, Alexandra Deriabina, Martha Velasco, Valery I. Poltev

Journal of Biophysical Chemistry Vol.7 No.2, May 17, 2016

DOI: 10.4236/jbpc.2016.72005 2,488 Downloads 4,171 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
Influence of Nitro Group Substitutes to the Stability and Energetic Properties of N-(2,4,6-trinitrophenyl)-1H- 1,2,4-triazol-3-amine (Articles)

Jelena Tamuliene, Jonas Sarlauskas, Svajone Bekesiene

American Journal of Analytical Chemistry Vol.8 No.2, February 4, 2017

DOI: 10.4236/ajac.2017.82010 2,096 Downloads 3,757 Views Citations
This article belongs to the Special Issue on Chemical Structure Analysis
Calculation of Aerodynamic Characteristics of Hypersonic Vehicles Based on the Surface Element Method (Articles)

Tianqiang Huang, Guoyi He, Qi Wang

Advances in Aerospace Science and Technology Vol.7 No.2, May 27, 2022

DOI: 10.4236/aast.2022.72007 496 Downloads 2,386 Views Citations

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