ドーソンウィリアム (William Dawson) - マイポータル

基本情報

所属: 特定国立研究開発法人理化学研究所計算科学研究機構

ORCID iD: https://orcid.org/0000-0003-4480-8565
J-GLOBAL ID: 202101018694404235
researchmap会員ID: R000026187

研究キーワード

研究分野

経歴

2016年 - 現在

特定国立研究開発法人理化学研究所, 計算科学研究機構

学歴

2010年 - 2016年

The University of California - Davis, Computer Science, Doctoral
2006年 - 2010年

Grove City College, Bachelor

論文

Reducing Numerical Precision Requirements in Quantum Chemistry Calculations

William Dawson, Katsuhisa Ozaki, Jens Domke, Takahito Nakajima

Journal of Chemical Theory and Computation 2024年12月24日
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective

Bun Chan, William Dawson, Takahito Nakajima

Journal of Chemical Theory and Computation 2024年12月10日
Roadmap on methods and software for electronic structure based simulations in chemistry and materials

Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, Gustav Bihlmayer, Stefan Blügel, Lori A Burns, T Daniel Crawford, William Dawson, Wibe Albert de Jong …

Electronic Structure 2024年12月1日
Exploratory data science on supercomputers for quantum mechanical calculations

William Dawson, Louis Beal, Laura E Ratcliff, Martina Stella, Takahito Nakajima, Luigi Genovese

Electronic Structure 2024年6月1日
Positivity preserving density matrix minimization at finite temperatures via square root

Jacob M. Leamer, William Dawson, Denys I. Bondar

The Journal of Chemical Physics 2024年2月21日
Roadmap on electronic structure codes in the exascale era

Vikram Gavini, Stefano Baroni, Volker Blum, David R Bowler, Alexander Buccheri, James R Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan …

Modelling and Simulation in Materials Science and Engineering 31(6) 063301-063301 2023年8月7日査読有り
Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with & alpha;-ketoamide inhibitors

Luigi Genovese, William Dawson, Takahito Nakajima, Viviana Cristiglio, Valerie Vallet, Michel Masella

JOURNAL OF CHEMICAL PHYSICS 158(21) 2023年6月査読有り
Complexity reduction in density functional theory: Locality in space and energy

William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima

The Journal of Chemical Physics 158(16) 2023年4月27日査読有り招待有り筆頭著者責任著者
Experimental–theoretical study of laccase as a detoxifier of aflatoxins

Marco Zaccaria, William Dawson, Darius Russel Kish, Massimo Reverberi, Maria Carmela Bonaccorsi di Patti, Marek Domin, Viviana Cristiglio, Bun Chan, Luca Dellafiora, Frank Gabel …

Scientific Reports 13(1) 2023年1月17日査読有り
Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures

Marco Zaccaria, Luigi Genovese, William Dawson, Viviana Cristiglio, Takahito Nakajima, Welkin Johnson, Michael Farzan, Babak Momeni

PNAS Nexus 1(5) 2022年11月1日査読有り
Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP

Bun Chan, William Dawson, Takahito Nakajima

The Journal of Physical Chemistry A 126(15) 2397-2406 2022年4月21日査読有り
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids

Bun Chan, William Dawson, Takahito Nakajima

The Journal of Physical Chemistry A 126(13) 2119-2126 2022年4月7日査読有り
Probing disorder in 2CzPN using core and valence states

Nathalie K. Fernando, Martina Stella, William Dawson, Takahito Nakajima, Luigi Genovese, Anna Regoutz, Laura E. Ratcliff

Physical Chemistry Chemical Physics 24(38) 23329-23339 2022年査読有り
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels

Bun Chan, William Dawson, Takahito Nakajima, Kimihiko Hirao

The Journal of Physical Chemistry A 2021年12月16日査読有り
Mechanistic investigation of SARS-CoV-2 Omicron variant spike mutants via full quantum mechanical modeling

Marco Zaccaria, Luigi Genovese, Brigitte E. Lawhorn, William Dawson, Andrew S. Joyal, Jingqing Hu, Patrick Autissier, Takahito Nakajima, Welkin E. Johnson, Ismael Fofana …

2021年12月3日
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

William Dawson, Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff, Luigi Genovese

WIREs Computational Molecular Science 2021年10月4日査読有り
Mechanistic Insight from Full Quantum Mechanical Modeling: Laccase as a Detoxifier of Aflatoxins

Marco Zaccaria, William Dawson, Darius Russell Kish, Massimo Reverberi, Maria Carmela Bonaccorsi di Patti, Marek Domin, Viviana Cristiglio, Luca Dellafiora, Frank Gabel, Takahito Nakajima …

2021年1月3日
Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding

H. T. Henry Chan, Marc A. Moesser, Rebecca K. Walters, Tika R. Malla, Rebecca M. Twidale, Tobias John, Helen M. Deeks, Tristan Johnston-Wood, Victor Mikhailov, Richard B. Sessions …

Chemical Science 12(41) 13686-13703 2021年査読有り
ELSI — An open infrastructure for electronic structure solvers

Victor Wen-zhe Yu, Carmen Campos, William Dawson, Alberto Garc{\'{\i } }a, Ville Havu, Ben Hourahine, William P. Huhn, Mathias Jacquelin, Weile Jia, Murat Ke{\c{c } }eli …

Computer Physics Communications 256 107459-107459 2020年11月査読有り
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

Laura E. Ratcliff, William Dawson, Giuseppe Fisicaro, Damien Caliste, Stephan Mohr, Augustin Degomme, Brice Videau, Viviana Cristiglio, Martina Stella, Marco D’Alessandro …

The Journal of Chemical Physics 2020年5月21日査読有り

もっとみる

所属学協会

2009年 - 現在

Association for Computing Machinery

ドーソンウィリアム

基本情報

研究キーワード

研究分野

経歴

学歴

論文

所属学協会

メニュー

共著者の一覧