Density Function Theory Calculations - Articles - Scientific Research Publishing

Structural, Theoretical and Biological Studies of (Z)-3-Amino-N-(3-Amino Pyrazine-2-Carbonyl) Pyrazine-2-Carbohydrazonic Acid (APA; L) and Its Cu²⁺, Co²⁺, Pt⁴⁺ and Pd²⁺ Chelates (Articles)

Mosaad R. Mlahi, Mohsen M. Mostafa

Open Journal of Inorganic Chemistry Vol.11 No.4, October 27, 2021

DOI: 10.4236/ojic.2021.114010 417 Downloads 1,425 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9, September 29, 2016

DOI: 10.4236/msa.2016.79047 1,868 Downloads 4,394 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4, March 20, 2017

DOI: 10.4236/jmp.2017.84037 1,721 Downloads 2,978 Views Citations
This article belongs to the Special Issue on Density Functional Theory
A Density Functional Theory Study of Methoxy and Atomic Hydrogen Chemisorption on Au(100) Surface (Articles)

M. N’dollo, P. S. Moussounda, T. Dintzer, F. Garin

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

DOI: 10.4236/jmp.2013.43A057 5,851 Downloads 9,320 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 5,581 Downloads 11,160 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 4,158 Downloads 5,835 Views Citations
This article belongs to the Special Issue on Adsorption Science and Technology
Synthesis and Evaluation of Corrosion Inhibiting Activity of New Molecular Hybrids Containing the Morpholine, 1,4-Naphthoquinone, 7-Chloroquinoline and 1,3,5-Triazine Cores (Articles)

Regina Westphal, Jorge Welton de Souza Pina, Juliana Panceri Franco, Josimar Ribeiro, Maicon Delarmelina, Rodolfo Goetze Fiorot, José Walkimar de Mesquita Carneiro, Sandro José Greco

Advances in Chemical Engineering and Science Vol.10 No.4, September 22, 2020

DOI: 10.4236/aces.2020.104024 807 Downloads 2,571 Views Citations
Explanation of Relation between Wave Function and Probability Density Based on Quantum Mechanics in Phase Space (Articles)

Chol Jong, Jin-Sim Kim, Shin-Hyok Jon, Son-Il Jo

World Journal of Mechanics Vol.13 No.1, January 19, 2023

DOI: 10.4236/wjm.2023.131002 309 Downloads 2,206 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 300 Downloads 1,013 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 196 Downloads 899 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 6,358 Downloads 11,493 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 5,460 Downloads 7,730 Views Citations
A Stochastic Optimal Control Theory to Model Spontaneous Breathing (Articles)

Kyongyob Min

Applied Mathematics Vol.4 No.11, November 5, 2013

DOI: 10.4236/am.2013.411208 4,213 Downloads 6,357 Views Citations
Evaluate College Students’ Learning Situation Based on Test Results (Articles)

Yaming Ren

Open Access Library Journal Vol.6 No.6, June 25, 2019

DOI: 10.4236/oalib.1105542 431 Downloads 1,114 Views Citations
Proton and Neutron Electromagnetic Form Factors Based on Bound System in 3 + 1 Dimensional QCD (Articles)

Teruo Kurai

Journal of Modern Physics Vol.11 No.5, May 21, 2020

DOI: 10.4236/jmp.2020.115048 517 Downloads 2,596 Views Citations
Gas Phase Activation of Methane Molecule with Lead Benzene Dication Complex Ion, [Pb(Benzene)₂]²⁺ (Articles)

Joseph K. Koka

Materials Sciences and Applications Vol.10 No.2, January 29, 2019

DOI: 10.4236/msa.2019.102009 735 Downloads 1,515 Views Citations
Modified atomic orbital theory applied to the calculation of high-lying ₂(K,T)_n^±1,3P° rydberg series of he-like ions (Articles)

Ibrahima Sakho

Natural Science Vol.4 No.1, December 31, 2011

DOI: 10.4236/ns.2012.41011 4,675 Downloads 8,092 Views Citations
The Many-on-One Stochastic Duel Model with Information-Sharing (Articles)

Jianjun Li, Liwei Liu

Applied Mathematics Vol.3 No.6, June 27, 2012

DOI: 10.4236/am.2012.36097 4,579 Downloads 7,331 Views Citations
An Error Controlled Method to Determine the Stellar Density Function in a Region of the Sky (Articles)

Mohammed Adel Sharaf, Zainab Ahmed Mominkhan

Applied Mathematics Vol.5 No.13, July 22, 2014

DOI: 10.4236/am.2014.513202 2,993 Downloads 4,034 Views Citations
Problems with Mathematically Real Quantum Wave Functions (Articles)

E. Comay

Open Access Library Journal Vol.3 No.8, August 26, 2016

DOI: 10.4236/oalib.1102921 1,761 Downloads 3,842 Views Citations

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