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11 |
Material Type: Artigo
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Reduced wear and friction enabled by graphene layers on sliding steel surfaces in dry nitrogenBerman, Diana ; Erdemir, Ali ; Sumant, Anirudha V.Carbon (New York), 2013-08, Vol.59, p.167-175 [Periódico revisado por pares]Kidlington: Elsevier LtdTexto completo disponível |
12 |
Material Type: Artigo
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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactionsGOERIGK, Lars ; GRIMME, StefanPhysical chemistry chemical physics : PCCP, 2011-01, Vol.13 (14), p.6670-6688 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
13 |
Material Type: Artigo
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Alkylimidazolium Based Ionic Liquids: Impact of Cation Symmetry on Their Nanoscale Structural OrganizationRocha, Marisa A. A ; Neves, Catarina M. S. S ; Freire, Mara G ; Russina, Olga ; Triolo, Alessandro ; Coutinho, João A. P ; Santos, Luís M. N. B. FThe journal of physical chemistry. B, 2013-09, Vol.117 (37), p.10889-10897 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
14 |
Material Type: Artigo
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Tuning the Adsorption Properties of UiO-66 via Ligand FunctionalizationCmarik, Gregory E ; Kim, Min ; Cohen, Seth M ; Walton, Krista SLangmuir, 2012-11, Vol.28 (44), p.15606-15613 [Periódico revisado por pares]Washington, DC: American Chemical SocietyTexto completo disponível |
15 |
Material Type: Artigo
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Screened-exchange density functionals with broad accuracy for chemistry and solid-state physicsPEVERATI, Roberto ; TRUHLAR, Donald GPhysical chemistry chemical physics : PCCP, 2012-12, Vol.14 (47), p.16187-16191 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
16 |
Material Type: Artigo
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Dispersion behaviour of graphene oxide and reduced graphene oxideKonios, Dimitrios ; Stylianakis, Minas M. ; Stratakis, Emmanuel ; Kymakis, EmmanuelJournal of colloid and interface science, 2014-09, Vol.430 (430), p.108-112 [Periódico revisado por pares]Amsterdam: Elsevier IncTexto completo disponível |
17 |
Material Type: Artigo
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Simulating water with rigid non-polarizable models: a general perspectiveVEGA, Carlos ; ABASCAL, Jose L. FPhysical chemistry chemical physics : PCCP, 2011-11, Vol.13 (44), p.19663-19688 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
18 |
Material Type: Artigo
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Halogen Bonding: An Interim DiscussionPolitzer, Peter ; Murray, Jane S.Chemphyschem, 2013-02, Vol.14 (2), p.278-294 [Periódico revisado por pares]Weinheim: WILEY-VCH VerlagTexto completo disponível |
19 |
Material Type: Artigo
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Computing vibrational spectra from ab initio molecular dynamicsThomas, Martin ; Brehm, Martin ; Fligg, Reinhold ; Vöhringer, Peter ; Kirchner, BarbaraPhysical chemistry chemical physics : PCCP, 2013-05, Vol.15 (18), p.668-6622 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |
20 |
Material Type: Artigo
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The Kohn-Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn-Sham orbital energiesBaerends, E. J ; Gritsenko, O. V ; van Meer, RPhysical chemistry chemical physics : PCCP, 2013-10, Vol.15 (39), p.1648-16425 [Periódico revisado por pares]Cambridge: Royal Society of ChemistryTexto completo disponível |