Molecular Simulation, Volume 43, Issue 10-11 (2017)

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Molecular Simulation, Volume 43, Issue 10-11 (2017)

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Energy Applications

Guest Editorial

Editorial
Energy applications
Jerome Delhommelle
Page: 729
Published online: 04 May 2017
CitationforEnergy applications | Full Text | PDF (146.5 KB)
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Energy Applications

Article
Modeling organic electronic materials: bridging length and time scales
Thomas F. Harrelson, Adam J. Moulé & Roland Faller
Pages: 730-742
Published online: 02 Mar 2017
AbstractforModeling organic electronic materials: bridging length and time scales | Full Text | References | PDF (2.6 MB)
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Article
Factors affecting tacticity and aggregation of P3HT polymers in P3HT:PCBM blends
Binit Lukose, Sai Vineeth Bobbili & Paulette Clancy
Pages: 743-755
Published online: 21 Mar 2017
AbstractforFactors affecting tacticity and aggregation of P3HT polymers in P3HT:PCBM blends | Full Text | References | PDF (3.1 MB)
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Article
Computationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology
Matthew L. Jones & Eric Jankowski
Pages: 756-773
Published online: 09 Mar 2017
AbstractforComputationally connecting organic photovoltaic performance to atomistic arrangements and bulk morphology | Full Text | References | PDF (2.7 MB) | Supplemental
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Article
Atomistic modelling – impact and opportunities in thin-film photovoltaic solar cell technologies
S. M. Mortuza & Soumik Banerjee
Pages: 774-796
Published online: 06 Mar 2017
AbstractforAtomistic modelling – impact and opportunities in thin-film photovoltaic solar cell technologies | Full Text | References | PDF (3.4 MB)
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Article
Computer simulations of self-assembled energy materials
E. Tuca & I. Paci
Pages: 797-807
Published online: 10 Apr 2017
AbstractforComputer simulations of self-assembled energy materials | Full Text | References | PDF (2.2 MB)
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Article
Simulations of hydrogen gas in clathrate hydrates
Saman Alavi & John A. Ripmeester
Pages: 808-820
Published online: 09 Mar 2017
AbstractforSimulations of hydrogen gas in clathrate hydrates | Full Text | References | PDF (2.1 MB) | Supplemental
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Article
Screening the activity of Lewis pairs for hydrogenation of CO2
Jingyun Ye, Benjamin Y. Yeh, Ronald A. Reynolds & J. Karl Johnson
Pages: 821-827
Published online: 09 Mar 2017
AbstractforScreening the activity of Lewis pairs for hydrogenation of CO2 | Full Text | References | PDF (1.3 MB) | Supplemental
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Article
The right isotherms for the right reasons? Validation of generic force fields for prediction of methane adsorption in metal-organic frameworks
Matthew J. Lennox, Michelle Bound, Alice Henley & Elena Besley
Pages: 828-837
Published online: 15 Mar 2017
AbstractforThe right isotherms for the right reasons? Validation of generic force fields for prediction of methane adsorption in metal-organic frameworks | Full Text | References | PDF (1.9 MB) | Supplemental
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Article
On the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers
Jenel Vatamanu, Dmitry Bedrov & Oleg Borodin
Pages: 838-849
Published online: 03 Mar 2017
AbstractforOn the application of constant electrode potential simulation techniques in atomistic modelling of electric double layers | Full Text | References | PDF (5.2 MB)
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Article
The electronic structure of nanoscale interfaces
I. Tamblyn
Pages: 850-860
Published online: 04 May 2017
AbstractforThe electronic structure of nanoscale interfaces | Full Text | References | PDF (2 MB)
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Article
Practical principles of density functional theory for catalytic reaction simulations on metal surfaces – from theory to applications
Nannan Shan, Mingxia Zhou, Mary K. Hanchett, Josephine Chen & Bin Liu
Pages: 861-885
Published online: 24 Mar 2017
AbstractforPractical principles of density functional theory for catalytic reaction simulations on metal surfaces – from theory to applications | Full Text | References | PDF (3.4 MB)
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