Chemisorption; Density Functional Calculations; Gold; Methoxy; Hydrogen - Articles

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 5,748 Downloads 8,939 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Elucidating the Chemisorption Phenomena in SERS Studies via Computational Modeling (Articles)

Yvonne E. Ejorh, William H. Ilsley, Beng Guat Ooi

Optics and Photonics Journal Vol.8 No.6，June 27, 2018

DOI: 10.4236/opj.2018.86019 1,187 Downloads 3,200 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 5,483 Downloads 10,837 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
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 693 Downloads 2,261 Views Citations
Hydrogen Adsorption Mechanism of SiC Nanocones (Articles)

M. A. Al-Khateeb, A. A. El-Barbary

Graphene Vol.9 No.1，January 31, 2020

DOI: 10.4236/graphene.2020.91001 561 Downloads 1,521 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 1,784 Downloads 4,048 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 1,647 Downloads 2,697 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 667 Downloads 1,324 Views Citations
Molecular Structure, Vibrational Assignments and Non-Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and ab Initio HF Calculations (Articles)

Charef Tabti, Nadia Benhalima

Advances in Materials Physics and Chemistry Vol.5 No.7，July 22, 2015

DOI: 10.4236/ampc.2015.57023 5,566 Downloads 6,878 Views Citations
Investigation of the Antioxidant and UV Absorption Properties of 2-(2’-hydroxy-5’-methylphenyl)-benzotriazole and Its Ortho-Substituted Derivatives via DFT/TD-DFT (Articles)

Numbonui Stanley Tasheh, Aymard Didier Tamafo Fouegue, Julius Numbonui Ghogomu

Computational Chemistry Vol.9 No.3，July 14, 2021

DOI: 10.4236/cc.2021.93010 353 Downloads 1,727 Views Citations
Comparative Study of Hydrogen Electrooxidation on Gold and Platinum in Solutions Containing Perchlorate Ion (Articles)

Alicia E. Von Mengershausen, Norma V. Almeida, Mariela N. Barzola, Jorge O. Zerbino, Sylvia M. Esquenoni, Maria G. Sustersic

Green and Sustainable Chemistry Vol.4 No.2，May 7, 2014

DOI: 10.4236/gsc.2014.42009 4,763 Downloads 6,111 Views Citations
Nanosized Au Catalysts Supported on Mg(OH)₂-CeO₂ for Preferential Oxidation of CO in Hydrogen Stream (Articles)

Yu-Wen Chen, Anton S. Brichkov, Vladmir V. Kozik

Modern Research in Catalysis Vol.8 No.2，April 30, 2019

DOI: 10.4236/mrc.2019.82002 818 Downloads 1,700 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 6,488 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 2,375 Downloads 3,770 Views Citations
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 298 Downloads 1,110 Views Citations
Yb-Decorated Carbon Nanotubes As a Potential Capacity Hydrogen Storage Medium (Articles)

Hong-Wen Lei, Hong Zhang, Wei-Dong Wu

Modeling and Numerical Simulation of Material Science Vol.3 No.1B，January 21, 2013

DOI: 10.4236/mnsms.2013.31B003 3,424 Downloads 6,069 Views Citations
Synthesis, Spectroscopic Investigations, Quantum Chemical Studies (Ab-initio & DFT) and Antimicrobial Activities of 3-(3-Chloro-4,5-dimethoxy-phenyl)-1-(4, 5-dimethoxy-2-methyl-Phenyl) prop-2-en-1-one (Articles)

Urmila H. Patel, Sahaj A. Gandhi, Vijay M. Barot, Mitesh C. Patel

Crystal Structure Theory and Applications Vol.2 No.4，December 24, 2013

DOI: 10.4236/csta.2013.24023 5,188 Downloads 8,912 Views Citations
Investigation for the Response of High Strength Steel 42CrMo4 to in-situ Hydrogen Loading through Tensile Testing (Articles)

Omar Marena

Open Access Library Journal Vol.10 No.9，September 27, 2023

DOI: 10.4236/oalib.1110660 83 Downloads 503 Views Citations
Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP (Articles)

Josette Weinberg, Dan A. Lerner

Computational Chemistry Vol.1 No.1，October 29, 2013

DOI: 10.4236/cc.2013.11001 6,130 Downloads 16,377 Views Citations

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