Molecular Simulation, Volume 43, Issue 5-6 (2017)

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Molecular Simulation, Volume 43, Issue 5-6 (2017)

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Surface Chemistry

Editorial

Editorial
Surface Chemistry
Jerome Delhommelle
Page: 326
Published online: 17 Feb 2017
CitationforSurface Chemistry | Full Text | PDF (105.2 KB)
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Surface Chemistry

Article
Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example
Jon Paul Janet, Qing Zhao, Efthymios I. Ioannidis & Heather J. Kulik
Pages: 327-345
Published online: 29 Nov 2016
AbstractforDensity functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example | Full Text | References | PDF (2.8 MB) | Supplemental
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Article
Neural network predictions of oxygen interactions on a dynamic Pd surface
Jacob R. Boes & John R. Kitchin
Pages: 346-354
Published online: 31 Jan 2017
AbstractforNeural network predictions of oxygen interactions on a dynamic Pd surface | Full Text | References | PDF (1.4 MB) | Supplemental
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Article
Structure of oxidised silver (1 1 1) and (1 1 0) surfaces
Sara B. Isbill, Sharani Roy & David J. Keffer
Pages: 355-369
Published online: 24 Jan 2017
AbstractforStructure of oxidised silver (1 1 1) and (1 1 0) surfaces | Full Text | References | PDF (3.2 MB) | Supplemental
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Article
A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies
Tianjun Xie, Sapna Sarupria & Rachel B. Getman
Pages: 370-378
Published online: 13 Feb 2017
AbstractforA DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies | Full Text | References | PDF (1.2 MB) | Supplemental
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Article
Hydrogen functionalisation of transition metal dichalcogenide monolayers from first principles
Wilberth Narvaez, Chad Priest, Qing Tang & De-en Jiang
Pages: 379-383
Published online: 20 Jan 2017
AbstractforHydrogen functionalisation of transition metal dichalcogenide monolayers from first principles | Full Text | References | PDF (1.1 MB)
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Article
Interfacial engineering of phthalocyanine molecules on graphitic and metal substrates
Bin Wang
Pages: 384-393
Published online: 20 Dec 2016
AbstractforInterfacial engineering of phthalocyanine molecules on graphitic and metal substrates | Full Text | References | PDF (1.9 MB)
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Article
Strong correlation in surface chemistry
Benjamin G. Janesko
Pages: 394-405
Published online: 07 Feb 2017
AbstractforStrong correlation in surface chemistry | Full Text | References | PDF (3.3 MB)
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Article
Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite
Katie W. Corum, Xu Huang, J. W. Bennett & S. E. Mason
Pages: 406-419
Published online: 14 Feb 2017
AbstractforSystematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite | Full Text | References | PDF (2.6 MB) | Supplemental
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Article
Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods
Corinne M. Gray, Karthikeyan Saravanan, Guofeng Wang & John A. Keith
Pages: 420-427
Published online: 27 Jan 2017
AbstractforQuantifying solvation energies at solid/liquid interfaces using continuum solvation methods | Full Text | References | PDF (1.3 MB)
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Article
Density-functional based tight-binding for the study of CO2/MOF interactions: the case of Zn(ADC)·DMSO
Jie Li, Michael E. Foster & Karl Sohlberg
Pages: 428-438
Published online: 25 Jan 2017
AbstractforDensity-functional based tight-binding for the study of CO2/MOF interactions: the case of Zn(ADC)·DMSO | Full Text | References | PDF (2.6 MB) | Supplemental
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Articles

Article
Molecular dynamics simulations reveal how characteristics of surface and permeant affect permeation events at the surface of soft matter
Priyanka Oroskar, Cynthia J. Jameson & Sohail Murad
Pages: 439-466
Published online: 20 Jan 2017
AbstractforMolecular dynamics simulations reveal how characteristics of surface and permeant affect permeation events at the surface of soft matter | Full Text | References | PDF (7.9 MB)
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Surface Chemistry

Article
Driving forces in MD simulations of transition and ‘Free’ flows
Guy W. Dayhoff II & David M. Rogers
Pages: 467-477
Published online: 24 Jan 2017
AbstractforDriving forces in MD simulations of transition and ‘Free’ flows | Full Text | References | PDF (1.4 MB)
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