Browsing by Author English, Niall J.

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Published DateTitleAuthor(s)
13-Nov-2018Ab Initio Molecular Dynamics Studies of the Effect of Solvation by Room-Temperature Ionic Liquids on the Vibrational Properties of a N719-Chromophore/Titania InterfaceByrne, AaronKrishnan, YogeshwaranEnglish, Niall J.
29-Jul-2009Band gap engineering of (N, Ta)-codoped TiO2 : a first-principles calculationLong, RunEnglish, Niall J.
Jun-2013Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methodsEl-Hendawy, Morad M.English, Niall J.Mooney, Damian A.
28-Dec-2009Density functional theory description of the mechanism of ferromagnetism in nitrogen-doped SnO2Long, RunEnglish, Niall J.
Jun-2010Density functional theory studies of doping in TitaniaLong, RunEnglish, Niall J.
7-Mar-2013Diffusive hydrogen inter-cage migration in hydrogen and hydrogen-tetrahydrofuran clathrate hydratesCao, HuayuEnglish, Niall J.MacElroy, J. M. Don
14-Jan-2016Dispersion and Solvation Effects on the Structure and Dynamics of N719 Adsorbed to Anatase Titania (101) Surfaces in Room-Temperature Ionic Liquids: An ab Initio Molecular Simulation StudyByrne, AaronEnglish, Niall J.Schwingenschlögl, UdoCoker, David F.
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
8-Oct-2010Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculationsLong, RunEnglish, Niall J.
19-Aug-2010Electronic structure and origin of visible-light activity of C-doped cubic In2O3 from first-principles calculationsLong, RunEnglish, Niall J.
15-Feb-2010Electronic structures of N- and C-doped NiO from first-principles calculationsLong, RunEnglish, Niall J.Mooney, Damian A.
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
20-Apr-2009Energetic and electronic properties of P Doping at the rutile TiO2 (110) Surface from First PrinciplesLong, RunEnglish, Niall J.
Oct-2009Estimation of zeta potentials of titania nanoparticles by molecular simulationEnglish, Niall J.Long, William F.
Jun-2013Fabrication of nano-structured TiO2 coatings using a microblast deposition techniqueMcDonnell, KevinEnglish, Niall J.Stallard, Charlie al.
23-Aug-2010First-principles calculation of electronic structure of V-doped anatase TiO2Long, RunEnglish, Niall J.
2-Apr-2009First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titaniaLong, RunEnglish, Niall J.
15-Sep-2009First-principles study of S doping at the rutile TiO2 (110) surfaceLong, RunEnglish, Niall J.Dai, Ying
23-Jun-2011First-principles study of the excited-state properties of coumarin-derived dyes in dye-sensitized solar cellsAgrawal, SaurabhDev, PratibhaEnglish, Niall J.Thampi, RavindranathanMacElroy, J. M. Don