See my Google Scholar Profile
for a chronological listing of papers.
Review Articles.
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Ratcliff, Laura E., William Dawson, Giuseppe Fisicaro, Damien Caliste,
Stephan Mohr, Augustin Degomme, Brice Videau et al. "Flexibilities of
wavelets as a computational basis set for large-scale electronic structure
calculations." The Journal of Chemical Physics 152, no. 19 (2020):
194110.
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Zaccaria, Marco, William Dawson, Viviana Cristiglio, Massimo Reverberi,
Laura E. Ratcliff, Takahito Nakajima, Luigi Genovese, and Babak Momeni.
"Designing a bioremediator: mechanistic models guide cellular and molecular
specialization." Current Opinion in Biotechnology 62 (2020): 98-105.
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Dawson, William, Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff, and Luigi Genovese. "Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity." Wiley Interdisciplinary Reviews: Computational Molecular Science (2021): e1574.
Analysis.
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Chan, Bun, William Dawson, Takahito Nakajima, and Kimihiko Hirao. "Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels." The Journal of Physical Chemistry A (2021).
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Dawson, William, Stephan Mohr, Laura E. Ratcliff, Takahito Nakajima,
and Luigi Genovese. "Complexity Reduction in Density Functional Theory
Calculations of Large Systems: System Partitioning and Fragment
Embedding." Journal of Chemical Theory and Computation 16, no. 5 (2020):
2952-2964.
Applications.
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Chan, H. T. H.; Moesser, M. A.; Walters, R. K.; Malla, T. R.; Twidale, R. M.; John, T.; Deeks, H. M.; Johnston-Wood, T.; Mikhailov, V.; Sessions, R. B.; Dawson, W.; Salah, E.; Lukacik, P.; Strain-Damerell, C.; Owen, C. D.; Nakajima, T.; Świderek, K.; Lodola, A.; Moliner, V.; Glowacki, D. R.; Walsh, M. A.; Schofield, C. J.; Genovese, L.; Shoemark, D. K.; Mulholland, A. J.; Duarte, F.; Morris, G. M. Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding. Chem. Sci. 2021, 12, 13686.
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Chan, Bun, Yukio Kawashima, William Dawson, Michio Katouda,
Takahito Nakajima, and Kimihiko Hirao. "A Simple Model for Relative Energies of
All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural
Deformation Effects in Medium-Sized Fullerenes." Journal of chemical theory and
computation (2019).
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Dawson, William, and François Gygi. "Equilibration and analysis of
first-principles molecular dynamics simulations of water." The Journal of
chemical physics 148, no. 12 (2018): 124501.
Matrix Functions.
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Yu, Victor Wen-zhe, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P. Huhn et al. "ELSI—An open infrastructure for electronic structure solvers." Computer Physics Communications 256 (2020): 107459.
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Dawson, William, and Takahito Nakajima. "Massively parallel sparse matrix
function calculations with NTPoly." Computer Physics Communications (2017).
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Mohr, Stephan, William Dawson, Michael Wagner, Damien Caliste, Takahito
Nakajima, and Luigi Genovese. "Efficient Computation of Sparse Matrix Functions
for Large-Scale Electronic Structure Calculations: The CheSS Library." Journal
of chemical theory and computation 13, no. 10 (2017): 4684-4698.
Hybrid Density Functional Theory.