Browsing by Subject Molecular dynamics

Showing results 1 to 13 of 13
Published DateTitleAuthor(s)
7-Mar-2013Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydratesCao, HuayuEnglish, Niall J.MacElroy, J. M. Don
3-Oct-2011Dynamical and energetic properties of hydrogen and hydrogen–tetrahydrofuran clathrate hydratesGorman, Paul D.English, Niall J.MacElroy, J. M. Don
24-Jan-2012Dynamical cage behaviour and hydrogen migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydratesGorman, Paul D.English, Niall J.MacElroy, J. M. Don
21-Sep-2011Electrophoretic deposition of poly(3-decylthiophene) onto gold-mounted cadmium selenide nanorodsGarate, Jose-AntonioEnglish, Niall J.Singh, AjayRyan, Kevin M.Mooney, Damian A.MacElroy, J. M. Don
Oct-2009Estimation of zeta potentials of titania nanoparticles by molecular simulationEnglish, Niall J.Long, William F.
12-Apr-2012Hydrogen bond dynamical properties of adsorbed liquid water monolayers with various TiO2 interfacesEnglish, Niall J.Kavathekar, Ritwik S.MacElroy, J. M. Don
Apr-2014Implicit and explicit solvent models for modelling a bifunctional arene ruthenium hydrogen-storage catalyst: a classical and ab initio molecular simulation studyBandaru, SateeshEnglish, Niall J.MacElroy, J. M. Don
23-Jan-2012Mechanisms for thermal conduction in hydrogen hydrateEnglish, Niall J.Gorman, Paul D.MacElroy, J. M. Don
19-May-2011Molecular dynamics study of water in contact with TiO2 rutile-110, 100, 101, 001 and anatase-101, 001 surfaceKavathekar, Ritwik S.Dev, PratibhaEnglish, Niall J.MacElroy, J. M. Don
8-Dec-2015Phosphorylation of RAF Kinase Dimers Drives Conformational Changes that Facilitate TransactivationJambrina, Pablo G.Rauch, NoraPilkington, RuthRybakova, KatjaNguyen, Lan K.Kholodenko, Boris N.Buchete, Nicolae-ViorelKolch, WalterRosta, Edina
Feb-2014Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: An experimental and theoretical studyEnglish, Niall J.Rahman, MahfujurWadnerkar, NitinMacElroy, J. M. Don
7-Oct-2016SARAH Domain-mediated MST2-RASSF Dimeric InteractionsSánchez-Sanz, GoarTywoniuk, BartłomiejMatallanas, DavidRomano, DavidNguyen, Lan K.Kholodenko, Boris N.Rosta, EdinaKolch, WalterBuchete, Nicolae-Viorel
19-Oct-2011Study of translational, librational and intra-molecular motion of adsorbed liquid water monolayers at various TiO2 interfacesKavathekar, Ritwik S.English, Niall J.MacElroy, J. M. Don