About: A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS

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About: A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS Goto Sponge NotDistinct Permalink

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description	article (en) wetenschappelijk artikel (nl) article scientifique publié en 2015 (fr) наукова стаття, опублікована у 2015 (uk) im Januar 2015 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q57893185-8FDD1F11-03A5-4303-94AC-8DB08983FCB8
publication date	2015-11-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57893185-C78EEB1A-2B3F-4C09-894B-1181D3CCCC2D
language of work or name	English
cites work	wds:Q57893185-07563264-AE44-4150-99E3-4AFEB8550A55 wds:Q57893185-0D9C1486-B40B-4804-9A24-6289B7A6B1B6 wds:Q57893185-1747A889-9F2E-4B20-B106-55580729EEFD wds:Q57893185-2BCFDD2C-BBCA-4BE3-BEAA-E2BF5D3044CD wds:Q57893185-2E9757A9-6649-45B1-A1CE-AB6D425058E7 wds:Q57893185-41E06F32-60AA-467A-9AD9-8D4049C156ED wds:Q57893185-597CFE27-A0A2-4386-80AF-AE8972AAB8AE wds:Q57893185-601D4083-8451-46C9-B3CC-A1AC6267B7FB wds:Q57893185-63EB22F9-36B4-4263-9F1E-17693022DBE7 wds:Q57893185-7B25471D-6F92-4508-93DB-1DEC601D4897 wds:Q57893185-ABB0125B-2DF8-45E0-A542-213F9056CBC0 wds:Q57893185-B534FA2A-F75F-4918-852B-8CEC388B9E54 wds:Q57893185-BF12A289-5B73-4DE6-9832-D72C45C2741E wds:Q57893185-CF8721EF-5C11-4511-81C5-AD21E13181BC wds:Q57893185-D0E85983-CCF6-4427-BADB-4413294B197A wds:Q57893185-D23B4D14-3193-49A4-8307-C7207ABAA8FC wds:Q57893185-D9FD33F0-1506-44EC-AFA1-E16A6A29E247 wds:Q57893185-DE1E5977-0A39-4C19-BB8D-B6EE6FB12F84 wds:Q57893185-E5A2EEFF-7377-4E05-89B3-648A5364D372 wds:Q57893185-FFDEF16F-7333-4D4C-B9E0-BA38F7D4C704
cites work	Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. Generalized Gradient Approximation Made Simple Special points for Brillouin-zone integrations Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Structure and energetics of azobenzene on Ag(111): benchmarking semiempirical dispersion correction approaches. Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases XCrySDen--a new program for displaying crystalline structures and electron densities. Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects. DFT Study of Interaction of Azoles with Cu(111) and Al(111) Surfaces: Role of Azole Nitrogen Atoms and Dipole–Dipole Interactions What determines the inhibition effectiveness of ATA, BTAH, and BTAOH corrosion inhibitors on copper? Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors: adsorption onto Cu(111) from gas phase The Effect of Surface Geometry of Copper on Adsorption of Benzotriazole and Cl. Part I DFT study of gas-phase adsorption of benzotriazole on Cu(111), Cu(100), Cu(110), and low coordinated defects thereon The Effect of Surface Geometry of Copper on Dehydrogenation of Benzotriazole. Part II Density Functional Theory Study of Adsorption of Benzotriazole on Cu2O Surfaces Electrostatic model for treating long-range lateral interactions between polar molecules adsorbed on metal surfaces Determination of the Cu[sub 2]O Thickness on BTAH-Inhibited Copper by Reconstruction of Auger Electron Spectra Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film
author name string	wds:Q57893185-83167A7E-213A-4E5B-A0F8-110332021062 wds:Q57893185-C114B172-7ABF-4E4A-BDC3-058C0897DE75
author name string	Anton Kokalj Dunja Gustinčič
rdfs:label	A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS (en) A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS (nl)
skos:prefLabel	A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS (en) A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS (nl)
name	A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS (en) A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS (nl)
author	wds:Q57893185-54C7A2AB-82F8-4F1C-A5CD-716EB391C02D wds:Q57893185-88698B41-BE51-42F8-B2A4-F12896207CC0
author	Anton Kokalj Dunja Gustinčič
title	wds:Q57893185-CB7AAC21-E1DC-45E6-8B72-9C49624BDE90
title	A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu₂O(111) and Cu₂O(111)-w/o-CuCUS (en)
page(s)	wds:Q57893185-D5E090E0-B573-4C68-9523-2AAD13FBF59C
page(s)	28602-28615
instance of	wds:Q57893185-E6A70922-2ACE-4508-A000-1E062CEB7A87
instance of	scholarly article
PubMed ID	wds:Q57893185-26199DEE-1344-4E6B-8FE3-E8A55EC539D6
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/26443103
PubMed ID	26443103
published in	wds:Q57893185-55D462BA-33F3-4C2A-ACB7-DF3A3B0D99D2
published in	Physical Chemistry Chemical Physics
issue	wds:Q57893185-D7B744D7-1ACC-4643-A714-D943AC735B4B
volume	wds:Q57893185-68A663E9-B8FB-496B-A822-AB9E1C0D4368
issue	43
volume	17
DOI	wds:Q57893185-4208CD1D-93BF-4080-B702-775F0508FF8F
DOI	http://dx.doi.org/10.1039/C5CP03647J
DOI	10.1039/C5CP03647J
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57893185
is cites work of	Mechanism of C-C and C-H bond cleavage in ethanol oxidation reaction on Cu2O(111): a DFT-D and DFT+U study
is cites work of	wds:Q46303644-9195182F-92EF-4E77-9755-BD7C620CD659

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