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Alastair J. A. Price
Alastair J. A. Price
Geverifieerd e-mailadres voor utoronto.ca
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Measurement of absolute photoluminescence quantum yields using integrating spheres–Which way to go?
DO Faulkner, JJ McDowell, AJ Price, DD Perovic, NP Kherani, GA Ozin
Laser & Photonics Reviews 6 (6), 802-806, 2012
672012
Requirements for an accurate dispersion-corrected density functional
AJA Price, KR Bryenton, ER Johnson
The Journal of Chemical Physics 154 (23), 2021
642021
XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
AJA Price, A Otero-de-la-Roza, ER Johnson
Chemical Science 14 (5), 1252-1262, 2023
342023
Pure blue emitting poly (3, 6-dimethoxy-9, 9-dialkylsilafluorenes) prepared via nickel-catalyzed cross-coupling of diarylmagnesate monomers
JJ McDowell, I Schick, A Price, D Faulkner, G Ozin
Macromolecules 46 (17), 6794-6805, 2013
222013
The seventh blind test of crystal structure prediction: structure generation methods
LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ...
Structural Science 80 (6), 2024
172024
Comparison of density-functional theory dispersion corrections for the DES15K database
CJ Nickerson, KR Bryenton, AJA Price, ER Johnson
The Journal of Physical Chemistry A 127 (41), 8712-8722, 2023
172023
Theoretical investigation of amino-acid adsorption on hydroxylated quartz surfaces: dispersion can determine enantioselectivity
AJ Price, ER Johnson
Physical Chemistry Chemical Physics 22 (29), 16571-16578, 2020
152020
The seventh blind test of crystal structure prediction: structure ranking methods
LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ...
Structural Science 80 (6), 2024
142024
Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
AJA Price, RA Mayo, A Otero-de-la-Roza, ER Johnson
CrystEngComm 25 (6), 953-960, 2023
132023
Reducing training data needs with minimal multilevel machine learning (M3L)
S Heinen, D Khan, GF von Rudorff, K Karandashev, DJA Arrieta, ...
Machine Learning: Science and Technology 5 (2), 025058, 2024
102024
A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
JA Weatherby, AF Rumson, AJA Price, A Otero de la Roza, ER Johnson
The Journal of Chemical Physics 156 (11), 2022
102022
Small molecule binding to surface-supported single-site transition-metal reaction centres
M DeJong, AJA Price, E Mårsell, G Tom, GD Nguyen, ER Johnson, ...
Nature Communications 13 (1), 7407, 2022
82022
Crash testing machine learning force fields for molecules, materials, and interfaces: model analysis in the TEA Challenge 2023
I Poltavsky, A Charkin-Gorbulin, M Puleva, G Fonseca, I Batatia, ...
Chemical science, 2025
72025
Adaptive hybrid density functionals
D Khan, AJA Price, ML Ach, OA von Lilienfeld
arXiv preprint arXiv:2402.14793, 2024
62024
Adapting hybrid density functionals with machine learning
D Khan, AJA Price, B Huang, ML Ach, OA von Lilienfeld
Science Advances 11 (5), eadt7769, 2025
2025
Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test
RA Mayo, AJA Price, A Otero-de-la-Roza, ER Johnson
Structural Science 80 (6), 2024
2024
NEW IMPLEMENTATION OF THE EXCHANGE-HOLE DIPOLE MOMENT DISPERSION METHOD FOR LARGE-SCALE MATERIALS SIMULATIONS
A Price
2023
Supplementary Information for: XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy
AJA Price, AO de la Roza, ER Johnson
2022
A Density-Functional Benchmark of Vibrational Free-Energy Corrections for Molecular Crystal Polymorphism (Preprint)
JA Weatherby, AF Rumson, AJA Price, A Otero de la Roza, ER Johnson
American Institute of Physics, 2022
2022
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Artikelen 1–19