Search Results - "ROSCIONI, Otello M"

Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics by Jewett, Andrew I., Stelter, David, Lambert, Jason, Saladi, Shyam M., Roscioni, Otello M., Ricci, Matteo, Autin, Ludovic, Maritan, Martina, Bashusqeh, Saeed M., Keyes, Tom, Dame, Remus T., Shea, Joan-Emma, Jensen, Grant J., Goodsell, David S.

“…[Display omitted] •Moltemplate streamlines preparation of coarse-grained molecular dynamics simulations.•Moltemplate is designed to be as general as…”
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Surface-Induced Phase of Tyrian Purple (6,6′-Dibromoindigo): Thin Film Formation and Stability by Truger, Magdalena, Roscioni, Otello M, Röthel, Christian, Kriegner, Dominik, Simbrunner, Clemens, Ahmed, Rizwan, Głowacki, Eric D, Simbrunner, Josef, Salzmann, Ingo, Coclite, Anna Maria, Jones, Andrew O. F, Resel, Roland

“…The appearance of surface-induced phases of molecular crystals is a frequently observed phenomenon in organic electronics. However, despite their fundamental…”
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Time-Resolved, In Situ DRIFTS/EDE/MS Studies on Alumina-Supported Rhodium Catalysts: Effects of Ceriation and Zirconiation on Rhodium-CO Interactions by Kroner, Anna B., Newton, Mark A., Tromp, Moniek, Roscioni, Otello M., Russell, Andrea E., Dent, Andrew J., Prestipino, Carmelo, Evans, John

“…The effects of ceria and zirconia on the structure–function properties of supported rhodium catalysts (1.6 and 4 wt % Rh/γ‐Al2O3) during CO exposure are…”
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Design Rules to Maximize Charge-Carrier Mobility along Conjugated Polymer Chains by Prodhan, Suryoday, Qiu, Jing, Ricci, Matteo, Roscioni, Otello M, Wang, Linjun, Beljonne, David

“…The emergence of polymeric materials displaying high charge-carrier mobility values despite poor interchain structural order has spawned a renewal of interest…”
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Peptoids as a Chiral Stationary Phase for Liquid Chromatography: Insights from Molecular Dynamics Simulations by Hoyas, Sébastien, Roscioni, Otello M, Tonneaux, Corentin, Gerbaux, Pascal, Cornil, Jérôme, Muccioli, Luca

“…Peptoids are peptide regioisomers with attractive structural tunability in terms of sequence and three-dimensional arrangement. Peptoids are foreseen to have a…”
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On the importance of detailed structure in molecular electronics (and why microscopic models cannot see the wood for trees) by Thompson, Ian R, Coe, Mary K, Walker, Alison B, Ricci, Matteo, Roscioni, Otello M, Zannoni, Claudio

“…We study the charge transport properties of a system of liquid crystal discotic molecules in two distinct phases. To differentiate between the two phases, we…”
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Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes by Roscioni, Otello M., Lee, Edmond P. F., Dyke, John M.

“…We present a set of effective core potential (ECP) basis sets for rhodium atoms which are of reasonable size for use in electronic structure calculations. In…”
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Structural Characterization of Supported Rh I (CO) 2 /γ-Al 2 O 3 Catalysts by Periodic DFT Calculations by Roscioni, Otello M., Dyke, John M., Evans, John

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Structural Characterization of Supported Rh1(CO)2/γ-Al2O3 Catalysts by Periodic DFT Calculations by ROSCIONI, Otello M, DYKE, John M, EVANS, John

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Structural Characterization of Supported RhI(CO)2/γ-Al2O3 Catalysts by Periodic DFT Calculations by Roscioni, Otello M, Dyke, John M, Evans, John

“…Microscopic structures of monodispersed rhodium dicarbonyl species chemisorbed on a ceramic metal-oxide support (γ-alumina) have been obtained by density…”
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