Reaction pathways in the solid state and the Hubbard U correction
- Creator: Brown, Joshua J. , Page, Alister J.
- Resource Type: journal article
- Date: 2021
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- Creator: Hourahine, B. , Aradi, B. , Blum, V. , Bonafé, F. , Buccheri, A. , Camacho, C. , Cevallos, C. , Deshaye, M. Y. , Dumitric, T. , Dominguez, A. , Ehlert, S. , Elstner, M. , van der Heide, T. , Hermann, J. , Irle, S. , Kranz, J. J. , Köhler, C. , Kowalczyk, T. , Kubar, T. , Lee, I. S. , Page, A. J. , Lutsker, V. , Maurer, RJ , Min, SK , Mitchell, I , Negre, C , Niehaus, TA , Niklasson, AMN , Pecchia, A , Penazzi, G , Persson, MP , Řezáč, J , Sánchez, CG , Sternberg, M , Stöhr, M , Stuckenberg, F , Tkatchenko, A , Yu, VWZ , Frauenheim, T
- Resource Type: journal article
- Date: 2020
The Hubbard-U correction and optical properties of d⁰ metal oxide photocatalysts
- Creator: Brown, Joshua J. , Page, Alister J.
- Resource Type: journal article
- Date: 2020
Nanostructure of propylammonium nitrate in the presence of poly(ethylene oxide) and halide salts
- Creator: Stefanovic, Ryan , Webber, Grant B. , Page, Alister J.
- Resource Type: journal article
- Date: 2018
A global reaction route mapping-based kinetic Monte Carlo algorithm
- Creator: Mitchell, Izaac , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2016
Reaction paths of phosphine dissociation on silicon (001)
- Creator: Warschkow, O. , Curson, N. J. , Schofield, S. R. , Marks, N. A. , Wilson, H. F. , Radny, M. W. , Smith, P. V. , Reusch, T. C. G. , McKenzie, D. R. , Simmons, M. Y.
- Resource Type: journal article
- Date: 2016
Dimer pinning and the assignment of semiconductor-adsorbate surface structures
- Creator: Smith, Phillip V. , Warschkow, Oliver , Radny, Marian W. , Schofield, Steven R. , Belcher, Daniel R.
- Resource Type: journal article
- Date: 2011
Comparison of hydrogen and deuterium adsorption on Pd(100)
- Creator: Gladys, M. J. , Kambali, I. , Karolewski, M. A. , Soon, A. , Stampfl, C. , O'Connor, D. J.
- Resource Type: journal article
- Date: 2010
Electronic effects of single H atoms on Ge(001) revisited
- Creator: Shah, G. A. , Radny, M. W. , Smith, P. V. , Schofield, S. R. , Curson, N. J.
- Resource Type: journal article
- Date: 2010
A first-principles density functional study of chlorophenol adsorption on Cu₂O(110):CuO
- Creator: Altarawneh, Mohammednoor , Radny, Marian W. , Smith, Phillip V. , Mackie, John C. , Kennedy, Eric M. , Dlugogorski, Bogdan Z. , Soon, Aloysius , Stampfl, Catherine
- Resource Type: journal article
- Date: 2009
Carbonyl mediated attachment to silicon: acetaldehyde on Si(001)
- Creator: Belcher, Daniel R. , Schofield, Steven R. , Warschkow, Oliver , Radny, Marian W. , Smith, Phillip V.
- Resource Type: journal article
- Date: 2009
Collision efficiency factor for heteroaggregation: extension to soft interactions
- Creator: Olsen, Aaron , Franks, George , Biggs, Simon , Jameson, Graeme J.
- Resource Type: journal article
- Date: 2008
Electronic effects induced by single hydrogen atoms on the Ge(001) surface
- Creator: Radny, M. W. , Shah, G. A. , Smith, P. V. , Schofield, S. R. , Curson, N. J.
- Resource Type: journal article
- Date: 2008
Erratum: investigation of the photochemistry of the poly {p-phenylenevinylene} precursor system: implications for nanolithography [J. Chem. Phys. 126, 174703 (2007)]
- Creator: Cotton, D. V. , Fell, C. J. , Belcher, W. J. , Tachiya, M. , Dastoor, P. C.
- Resource Type: journal article
- Date: 2008
Investigation of the photochemistry of the poly{p-phenylenevinylene} precursor system: Implications for nanolithography
- Creator: Cotton, D. V. , Fell, C. J. , Belcher, W. J. , Dastoor, P. C.
- Resource Type: journal article
- Date: 2007
Single P and As dopants in the Si(001) surface
- Creator: Radny, M. W. , Smith, P. V. , Reusch, T. C. G. , Warschkow, O. , Marks, N. A. , Shi, H. Q. , McKenzie, D. R. , Schofield, S. R. , Curson, N. J. , Simmons, M. Y.
- Resource Type: journal article
- Date: 2007
Bi-modal hetro-aggregation rate response to particle dosage
- Creator: Olsen, Aaron , Franks, George , Biggs, Simon , Jameson, Graeme J.
- Resource Type: journal article
- Date: 2005