Reaction pathways in the solid state and the Hubbard U correction
- Brown, Joshua J., Page, Alister J.
- Creator: Brown, Joshua J. , Page, Alister J.
- Resource Type: journal article
- Date: 2021
- 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
- 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
- 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
- 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
- Brown, Joshua J., Page, Alister J.
- Creator: Brown, Joshua J. , Page, Alister J.
- Resource Type: journal article
- Date: 2020
- 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
- Stefanovic, Ryan, Webber, Grant B., Page, Alister J.
- Creator: Stefanovic, Ryan , Webber, Grant B. , Page, Alister J.
- Resource Type: journal article
- Date: 2018
- 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
- Mitchell, Izaac, Irle, Stephan, Page, Alister J.
- Creator: Mitchell, Izaac , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2016
- Creator: Mitchell, Izaac , Irle, Stephan , Page, Alister J.
- Resource Type: journal article
- Date: 2016
Reaction paths of phosphine dissociation on silicon (001)
- 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.
- 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
- 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
- Smith, Phillip V., Warschkow, Oliver, Radny, Marian W., Schofield, Steven R., Belcher, Daniel R.
- 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)
- Gladys, M. J., Kambali, I., Karolewski, M. A., Soon, A., Stampfl, C., O'Connor, D. J.
- 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
- Shah, G. A., Radny, M. W., Smith, P. V., Schofield, S. R., Curson, N. J.
- 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
- Altarawneh, Mohammednoor, Radny, Marian W., Smith, Phillip V., Mackie, John C., Kennedy, Eric M., Dlugogorski, Bogdan Z., Soon, Aloysius, Stampfl, Catherine
- 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
- 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)
- Belcher, Daniel R., Schofield, Steven R., Warschkow, Oliver, Radny, Marian W., Smith, Phillip V.
- 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
- Olsen, Aaron, Franks, George, Biggs, Simon, Jameson, Graeme J.
- Creator: Olsen, Aaron , Franks, George , Biggs, Simon , Jameson, Graeme J.
- Resource Type: journal article
- Date: 2008
- 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
- Radny, M. W., Shah, G. A., Smith, P. V., Schofield, S. R., Curson, N. J.
- Creator: Radny, M. W. , Shah, G. A. , Smith, P. V. , Schofield, S. R. , Curson, N. J.
- Resource Type: journal article
- Date: 2008
- 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)]
- Cotton, D. V., Fell, C. J., Belcher, W. J., Tachiya, M., Dastoor, P. C.
- Creator: Cotton, D. V. , Fell, C. J. , Belcher, W. J. , Tachiya, M. , Dastoor, P. C.
- Resource Type: journal article
- Date: 2008
- 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
- Cotton, D. V., Fell, C. J., Belcher, W. J., Dastoor, P. C.
- Creator: Cotton, D. V. , Fell, C. J. , Belcher, W. J. , Dastoor, P. C.
- Resource Type: journal article
- Date: 2007
- 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
- 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.
- 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
- 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
- Olsen, Aaron, Franks, George, Biggs, Simon, Jameson, Graeme J.
- Creator: Olsen, Aaron , Franks, George , Biggs, Simon , Jameson, Graeme J.
- Resource Type: journal article
- Date: 2005
- Creator: Olsen, Aaron , Franks, George , Biggs, Simon , Jameson, Graeme J.
- Resource Type: journal article
- Date: 2005
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