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 477 Downloads 1,607 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 1,973 Downloads 4,736 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 1,812 Downloads 3,256 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 5,957 Downloads 9,648 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Elastic Stability and Multifunctional Properties of Wurtzite Aluminum Nitride from First Principles (Articles)

Mobisa Kemuma Deborah, Calford Odhiambo Otieno, Ketui Daniel, Otieno Ochieng Victor

Open Journal of Microphysics Vol.16 No.1, March 26, 2026

DOI: 10.4236/ojm.2026.161001 63 Downloads 406 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 5,727 Downloads 11,495 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 4,280 Downloads 6,219 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 886 Downloads 2,840 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 409 Downloads 2,733 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 370 Downloads 1,413 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 236 Downloads 1,157 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 6,506 Downloads 11,887 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 5,622 Downloads 8,234 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 4,329 Downloads 6,601 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 472 Downloads 1,276 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 581 Downloads 2,972 Views Citations
Localized Surface Plasmon Resonance, SERS, and Density of State Characterization of Phenols for Wastewater Remediation
—A DFT Approach (Articles)

Michael Nakitare Waswa, Moses Wabwile Juma, Samwel Muyiyi Mukhekhe

Open Access Library Journal Vol.13 No.3, March 18, 2026

DOI: 10.4236/oalib.1114876 23 Downloads 186 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 852 Downloads 1,736 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 4,760 Downloads 8,363 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 4,682 Downloads 7,573 Views Citations

First <12 3 ...>Last

	[email protected]
	+86 18163351462 (WhatsApp)
	1655362766
	SCIRP WeChat

All	Title	Abstract	Keywords
DOI	Author	Journal	Affiliation
ISSN	Subject

	[email protected]
	+86 18163351462(WhatsApp)
	1655362766

	Paper Publishing WeChat

Browse Subjects

Publish with us

Home

About SCIRP

Service

Policies