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W

William Harbutt Dawson

RIKEN

21H指数
220论文数
1.4K被引数
收录论文 23
发表时间
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XTB Nano-Reactor for Essential Organic ReactionsXTB Nano-Reactor 用于重要有机反应
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-12-05
err0
PREAI
errChan, Bun; Atarashi, Tomohiro; Ito, Kiko; Mizuochi, Shiki; Yamashiro, Masafumi; Dawson, William; Nakajima, Takahito
err分享
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Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-12-07
err1
PREAI
errDawson, William; Ozaki, Katsuhisa; Domke, Jens; Nakajima, Takahito
err分享
err收藏
Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-18
err1
PREAI
errChan, Bun; Dawson, William; Nakajima, Takahito
err分享
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Positivity preserving density matrix minimization at finite temperatures via square root
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-02-20
err1
errOAAI
errLeamer, Jacob M.; Dawson, William; Bondar, Denys I.
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Predicting potential SARS-CoV-2 mutations of concern via full quantum mechanical modelling
errJOURNAL OF THE ROYAL SOCIETY INTERFACE
IF3.5
err2024-02-07
err0
errOAAI
errZaccaria, Marco; Genovese, Luigi; Lawhorn, Brigitte E.; Dawson, William; Joyal, Andrew S.; Hu, Jingqing; Autissier, Patrick; Nakajima, Takahito; Johnson, Welkin E.; Fofana, Ismael; Farzan, Michael; Momeni, Babak
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Protein-ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-06-05
err2
errOAAI
errGenovese, Luigi; Dawson, William; Nakajima, Takahito; Cristiglio, Viviana; Vallet, Valerie; Masella, Michel
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Complexity reduction in density functional theory: Locality in space and energy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-04-27
err3
errOAAI
errDawson, William; Kawashima, Eisuke; Ratcliff, Laura E.; Kamiya, Muneaki; Genovese, Luigi; Nakajima, Takahito
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Experimental-theoretical study of laccase as a detoxifier of aflatoxins漆酶作为黄曲霉毒素解毒剂的实验理论研究
errSCIENTIFIC REPORTS
IF3.9
err2023-01-17
err15
errOAAI
errZaccaria, Marco; Dawson, William; Russel Kish, Darius; Reverberi, Massimo; Bonaccorsi di Patti, Maria Carmela; Domin, Marek; Cristiglio, Viviana; Chan, Bun; Dellafiora, Luca; Gabel, Frank; Nakajima, Takahito; Genovese, Luigi; Momeni, Babak
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Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures
errPNAS NEXUS
IF3.8
err2022-09-01
err4
errOAAI
errZaccaria, Marco; Genovese, Luigi; Dawson, William; Cristiglio, Viviana; Nakajima, Takahito; Johnson, Welkin; Farzan, Michael; Momeni, Babak
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Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity大型系统的密度泛函理论计算: 碎片，可观察物和计算复杂性之间的相互作用
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2021-10-04
err21
PREAI
errDawson, William; Degomme, Augustin; Stella, Martina; Nakajima, Takahito; Ratcliff, Laura E.; Genovese, Luigi
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Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding
errCHEMICAL SCIENCE
IF7.4
err2021-01-01
err55
errOAAI
errChan, H. T. Henry; Moesser, Marc A.; Walters, Rebecca K.; Malla, Tika R.; Twidale, Rebecca M.; John, Tobias; Deeks, Helen M.; Johnston-Wood, Tristan; Mikhailov, Victor; Sessions, Richard B.; Dawson, William; Salah, Eidarus; Lukacik, Petra; Strain-Damerell, Claire; Owen, C. David; Nakajima, Takahito; Swiderek, Katarzyna; Lodola, Alessio; Moliner, Vicent; Glowacki, David R.; Spencer, James; Walsh, Martin A.; Schofield, Christopher J.; Genovese, Luigi; Shoemark, Deborah K.; Mulholland, Adrian J.; Duarte, Fernanda; Morris, Garrett M.
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ELSI - An open infrastructure for electronic structure solversELSI-电子结构求解器的开放式基础设施
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2020-11-01
err28
errOAAI
errYu, Victor Wen-zhe; Campos, Carmen; Dawson, William; Garcia, Alberto; Havu, Ville; Hourahine, Ben; Huhn, William P.; Jacquelin, Mathias; Jia, Weile; Keceli, Murat; Laasner, Raul; Li, Yingzhou; Lin, Lin; Lu, Jianfeng; Moussa, Jonathan; Roman, Jose E.; Vazquez-Mayagoitia, Alvaro; Yang, Chao; Blum, Volker
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Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-20
err73
errOAAI
errRatcliff, Laura; Dawson, William; Fisicaro, Giuseppe; Caliste, Damien; Mohr, Stephan; Degomme, Augustin; Videau, Brice; Cristiglio, Viviana; Stella, Martina; D'Alessandro, Marco; Goedecker, Stefan; Nakajima, Takahito; Deutsch, Thierry; Genovese, Luigi
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Designing a bioremediator: mechanistic models guide cellular and molecular specialization
errCURRENT OPINION IN BIOTECHNOLOGY
IF7
err2020-04-01
err11
PREAI
errZaccaria, Marco; Dawson, William; Cristiglio, Viviana; Reverberi, Massimo; Ratcliff, Laura E.; Nakajima, Takahito; Genovese, Luigi; Momeni, Babak
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Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-03-27
err15
errOAAI
errDawson, William; Mohr, Stephan; Ratcliff, Laura E.; Nakajima, Takahito; Genovese, Luigi
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A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-01-31
err17
PREAI
errChan, Bun; Kawashima, Yukio; Dawson, William; Katouda, Michio; Nakajima, Takahito; Hirao, Kimihiko
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Massively parallel sparse matrix function calculations with NTPoly
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2018-04-01
err28
PREAI
errDawson, William; Nakajima, Takahito
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Equilibration and analysis of first-principles molecular dynamics simulations of water
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2018-03-22
err50
errOAAI
errDawson, William; Gygi, Francois
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Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CHESS Library
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-09-27
err26
errOAAI
errMohr, Stephan; Dawson, William; Wagner, Michael; Caliste, Damien; Nakajima, Takahito; Genovese, Luigi
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Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-09-29
err33
PREAI
errDawson, William; Gygi, Francois
err分享
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研究方向

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合作学者
合作期刊
C
Christopher J. Schofield
H 指数: 112 · 论文数: 1.3K
M
Michael Farzan
H 指数: 90 · 论文数: 248
K
Kimihiko Hirao
H 指数: 81 · 论文数: 735
A
Adrian J. Mulholland
H 指数: 71 · 论文数: 475
R
Richard B. Sessions
H 指数: 65 · 论文数: 364
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