Publications

See my Google Scholar Profile for a chronological listing of papers.

Review Articles.

• Blum, Volker, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A. Burns et al. "Roadmap on methods and software for electronic structure based simulations in chemistry and materials." Electronic Structure (2024).

• 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.

• 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.

DFT Packages.

• Dawson, William, Louis Beal, Laura E. Ratcliff, Martina Stella, Takahito Nakajima, and Luigi Genovese. "Exploratory data science on supercomputers for quantum mechanical calculations." Electronic Structure 6, no. 2 (2024): 027003.

• Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das et al. "Roadmap on electronic structure codes in the exascale era." Modelling and Simulation in Materials Science and Engineering 31, no. 6 (2023): 063301.

• 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.

Analysis.

• Chan, Bun, William Dawson, and Takahito Nakajima. "Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective." Journal of Chemical Theory and Computation 20, no. 23 (2024): 10468-10476.

• William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, and Takahito Nakajima. "Complexity reduction in density functional theory: Locality in space and energy." The Journal of chemical physics 158, no. 16 (2023): 164114.

• 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).

• 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.

• Chan, Bun, William Dawson, and Takahito Nakajima. "Sorting drug conformers in enzyme active sites: the XTB way." Physical Chemistry Chemical Physics (2024).

• Zaccaria, Marco, Luigi Genovese, Brigitte E. Lawhorn, William Dawson, Andrew S. Joyal, Jingqing Hu, Patrick Autissier et al. "Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling." Journal of the Royal Society Interface 21, no. 211 (2024): 20230614.

• Genovese, Luigi, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valérie Vallet, and Michel Masella. "Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors." The Journal of Chemical Physics 158, no. 21 (2023).

• Zaccaria, Marco, William Dawson, Darius Russel Kish, Massimo Reverberi, Maria Carmela Bonaccorsi di Patti, Marek Domin, Viviana Cristiglio et al. "Experimental–theoretical study of laccase as a detoxifier of aflatoxins." Scientific Reports 13, no. 1 (2023): 860.

• Zaccaria, Marco, Luigi Genovese, William Dawson, Viviana Cristiglio, Takahito Nakajima, Welkin Johnson, Michael Farzan, and Babak Momeni. "Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures." PNAS Nexus 1, no. 5 (2022): pgac180.

• Fernando, Nathalie K., Martina Stella, William Dawson, Takahito Nakajima, Luigi Genovese, Anna Regoutz, and Laura E. Ratcliff. "Probing disorder in 2CzPN using core and valence states." Physical Chemistry Chemical Physics 24, no. 38 (2022): 23329-23339.

• Chan, Bun, William Dawson, and Takahito Nakajima. "Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP." The Journal of Physical Chemistry A 126, no. 15 (2022): 2397-2406.

• Chan, Bun, William Dawson, and Takahito Nakajima. "Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids." The Journal of Physical Chemistry A 126, no. 13 (2022): 2119-2126.

• 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.

• 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).

• 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.

• Dawson, William, Katsuhisa Ozaki, Jens Domke, and Takahito Nakajima. "Reducing numerical precision requirements in quantum chemistry calculations." Journal of Chemical Theory and Computation 20, no. 24 (2024): 10826-10837.

• Leamer, Jacob M., William Dawson, and Denys I. Bondar. "Positivity preserving density matrix minimization at finite temperatures via square root." The Journal of Chemical Physics 160, no. 7 (2024).

• 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.

• Dawson, William, and Takahito Nakajima. "Massively parallel sparse matrix function calculations with NTPoly." Computer Physics Communications (2017).

• 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.

• Dawson, William, and Francois Gygi. "Performance and accuracy of recursive subspace bisection for hybrid DFT calculations in inhomogeneous systems." Journal of chemical theory and computation 11, no. 10 (2015): 4655-4663.

• Dawson, William, and Francois Gygi. "Optimized scheduling strategies for hybrid density functional theory electronic structure calculations." In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, pp. 685-692. IEEE Press, 2014.