First-Principles Calculations - Articles - Scientific Research Publishing

Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes (Articles)

Insa Seck, Mohamed Lamine Sall, Atoumane Ndiaye, Samba Fama Ndoye, Lalla Aïcha Ba, Matar Seck

International Journal of Organic Chemistry Vol.13 No.4，December 6, 2023

DOI: 10.4236/ijoc.2023.134009 162 Downloads 671 Views Citations
Statistical Change Detection in Water Cycle over Two Decades and Assessment of Impact of Urbanization on Surface and Sub-Surface Water Flows (Articles)

Sheetal Sharma, Alka Bharat, Vinay Mohan Das

Open Journal of Modern Hydrology Vol.3 No.4，October 7, 2013

DOI: 10.4236/ojmh.2013.34020 5,696 Downloads 9,947 Views Citations
Revisiting Euler’s Orbital Calculations for the Comet of 1742 (Articles)

Sylvio R. Bistafa

Advances in Historical Studies Vol.10 No.1，March 25, 2021

DOI: 10.4236/ahs.2021.101007 621 Downloads 2,350 Views Citations
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 235 Downloads 747 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 142 Downloads 588 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 4,685 Downloads 8,133 Views Citations
Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes (Articles)

Shahriare Ghammamy, Kheyrollah Mehrani, Somayyeh Rostamzadehmansor, Hajar Sahebalzamani

Natural Science Vol.3 No.8，August 3, 2011

DOI: 10.4236/ns.2011.38091 5,484 Downloads 10,840 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 5,402 Downloads 9,027 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 4,530 Downloads 6,885 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 5,183 Downloads 8,696 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 6,238 Downloads 11,079 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 4,433 Downloads 6,970 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 6,723 Downloads 11,072 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 5,289 Downloads 6,766 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 5,768 Views Citations
Effect of Hydrogen in Adsorption and Direct Dissociation of CO on Fe (100) Surface: A DFT Study (Articles)

Sebastián Amaya-Roncancio, Daniel Humberto Linares, Hélio Anderson Duarte, Germán Lener, Karim Sapag

American Journal of Analytical Chemistry Vol.6 No.1，January 9, 2015

DOI: 10.4236/ajac.2015.61004 4,074 Downloads 5,440 Views Citations
This article belongs to the Special Issue on Adsorption Science and Technology
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 4,889 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 4,830 Downloads 6,489 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 5,362 Downloads 7,207 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

Int'l J. of Analytical Mass Spectrometry and Chromatography Vol.4 No.1，March 30, 2016

DOI: 10.4236/ijamsc.2016.41002 5,066 Downloads 8,904 Views Citations

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