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Popelier, Paul L. A.
304
results:
Search for persons
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Online (304)
Mediatypes
E-Books (1)
Articles (Online) (183)
Bookchapter (Online) (1)
OpenAccess-fulltext (119)
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english (277)
french (1)
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1
Probing Non-Covalent Interactions through Molecular Balance..:
Falcioni, Fabio
;
Bennett, Sophie
;
Stroer-Jarvis, Pallas
.
Molecules. 29 (2024) 5 - p. 1043 , 2024
Link:
https://doi.org/10.3390/..
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2
An Unsupervised Machine Learning Approach for the Automatic..:
Gallegos, Miguel
;
Isamura, Bienfait Kabuyaya
;
Popelier, Paul L. A.
.
Journal of Chemical Information and Modeling. 64 (2024) 8 - p. 3059-3079 , 2024
Link:
https://doi.org/10.1021/..
?
3
Transferability of Buckingham Parameters for Short-Range Re..:
Chung, Jaiming J. K.
;
Brown, Matthew L.
;
Popelier, Paul L. A.
The Journal of Physical Chemistry A. 128 (2024) 22 - p. 4561-4572 , 2024
Link:
https://doi.org/10.1021/..
?
4
Determining the Factors Accounting for Reaction Selectivity..:
Cador, Aël
;
Morell, Christophe
;
Tognetti, Vincent
..
ChemPhysChem. , 2024
Link:
https://doi.org/10.1002/..
?
5
Incorporating Noncovalent Interactions in Transfer Learning..:
Brown, Matthew L.
;
Isamura, Bienfait K.
;
Skelton, Jonathan M.
.
Journal of Chemical Theory and Computation. 20 (2024) 14 - p. 5994-6008 , 2024
Link:
https://doi.org/10.1021/..
?
6
FFLUX molecular simulations driven by atomic Gaussian proce..:
Manchev, Yulian T.
;
Popelier, Paul L. A.
Journal of Computational Chemistry. 45 (2024) 15 - p. 1235-1246 , 2024
Link:
https://doi.org/10.1002/..
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7
Calibration of uncertainty in the active learning of machin..:
Thomas-Mitchell, Adam
;
Hawe, Glenn
;
Popelier, Paul L A
Machine Learning: Science and Technology. 4 (2023) 4 - p. 045034 , 2023
Link:
https://doi.org/10.1088/..
?
8
Metaheuristic optimisation of Gaussian process regression m..:
Isamura, Bienfait K.
;
Popelier, Paul L.A.
Artificial Intelligence Chemistry. 1 (2023) 2 - p. 100021 , 2023
Link:
https://doi.org/10.1016/..
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9
IQA analysis of the two-particle density matrix: chemical i..:
Vincent, Mark A.
;
Popelier, Paul L. A.
Theoretical Chemistry Accounts. 142 (2023) 11 - p. , 2023
Link:
https://doi.org/10.1007/..
?
10
Gaussian Process Regression Models for Predicting Atomic En..:
Burn, Matthew J.
;
Popelier, Paul L. A.
Journal of Chemical Theory and Computation. 19 (2023) 4 - p. 1370-1380 , 2023
Link:
https://doi.org/10.1021/..
?
11
Application of the FFLUX Force Field to Molecular Crystals:..:
Brown, Matthew L.
;
Skelton, Jonathan M.
;
Popelier, Paul L. A.
Journal of Chemical Theory and Computation. 19 (2023) 21 - p. 7946-7959 , 2023
Link:
https://doi.org/10.1021/..
?
12
Interacting Quantum Atoms and Multipolar Electrostatic Stud..:
Triestram, Lena
;
Falcioni, Fabio
;
Popelier, Paul L. A.
ACS Omega. 8 (2023) 38 - p. 34844-34851 , 2023
Link:
https://doi.org/10.1021/..
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13
How to Compute Atomistic Insight in DFT Clusters: The REG-I..:
Falcioni, Fabio
;
Popelier, Paul L. A.
Journal of Chemical Information and Modeling. 63 (2023) 14 - p. 4312-4327 , 2023
Link:
https://doi.org/10.1021/..
?
14
FEREBUS: a high-performance modern Gaussian process regress..:
Burn, Matthew J.
;
Popelier, Paul L. A.
Digital Discovery. 2 (2023) 1 - p. 152-164 , 2023
Link:
https://doi.org/10.1039/..
?
15
Construction of a Gaussian Process Regression Model of Form..:
Brown, Matthew L.
;
Skelton, Jonathan M.
;
Popelier, Paul L. A.
The Journal of Physical Chemistry A. 127 (2023) 7 - p. 1702-1714 , 2023
Link:
https://doi.org/10.1021/..
1-15