Meuwly M - Search Results

1

Correction to "Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals, toward Size-Tunable Syntheses".

Pokratath R, Van den Eynden D, Cooper SR, Mathiesen JK, Waser V, Devereux M, Billinge SJL, Meuwly M, Jensen KMØ, De Roo J. Pokratath R, et al. Among authors: meuwly m. JACS Au. 2022 Apr 28;2(5):1232. doi: 10.1021/jacsau.2c00231. eCollection 2022 May 23. JACS Au. 2022. PMID: 35647597 Free PMC article.

2

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

Unke OT, Devereux M, Meuwly M. Unke OT, et al. Among authors: meuwly m. J Chem Phys. 2017 Oct 28;147(16):161712. doi: 10.1063/1.4993424. J Chem Phys. 2017. PMID: 29096479

3

Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals; towards Size-Tunable Syntheses.

Pokratath R, Van den Eynden D, Cooper SR, Mathiesen JK, Waser V, Devereux M, Billinge SJL, Meuwly M, Jensen KMØ, De Roo J. Pokratath R, et al. Among authors: meuwly m. JACS Au. 2022 Mar 9;2(4):827-838. doi: 10.1021/jacsau.1c00568. eCollection 2022 Apr 25. JACS Au. 2022. PMID: 35557760 Free PMC article.

4

Molecular Dynamics with Conformationally Dependent, Distributed Charges.

Boittier ED, Devereux M, Meuwly M. Boittier ED, et al. Among authors: meuwly m. J Chem Theory Comput. 2022 Dec 13;18(12):7544-7554. doi: 10.1021/acs.jctc.2c00693. Epub 2022 Nov 8. J Chem Theory Comput. 2022. PMID: 36346403

5

Systematic improvement of empirical energy functions in the era of machine learning.

Devereux M, Boittier ED, Meuwly M. Devereux M, et al. Among authors: meuwly m. J Comput Chem. 2024 Aug 15;45(22):1899-1913. doi: 10.1002/jcc.27367. Epub 2024 May 2. J Comput Chem. 2024. PMID: 38695412

6

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

Devereux M, Gresh N, Piquemal JP, Meuwly M. Devereux M, et al. Among authors: meuwly m. J Comput Chem. 2014 Aug 5;35(21):1577-91. doi: 10.1002/jcc.23661. J Comput Chem. 2014. PMID: 24965869

7

Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

Dudev T, Devereux M, Meuwly M, Lim C, Piquemal JP, Gresh N. Dudev T, et al. Among authors: meuwly m. J Comput Chem. 2015 Feb 15;36(5):285-302. doi: 10.1002/jcc.23801. Epub 2014 Dec 24. J Comput Chem. 2015. PMID: 25545371

8

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations.

Devereux M, Raghunathan S, Fedorov DG, Meuwly M. Devereux M, et al. Among authors: meuwly m. J Chem Theory Comput. 2014 Oct 14;10(10):4229-41. doi: 10.1021/ct500511t. Epub 2014 Sep 16. J Chem Theory Comput. 2014. PMID: 26588121

9

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges.

Devereux M, Pezzella M, Raghunathan S, Meuwly M. Devereux M, et al. Among authors: meuwly m. J Chem Theory Comput. 2020 Dec 8;16(12):7267-7280. doi: 10.1021/acs.jctc.0c00883. Epub 2020 Nov 27. J Chem Theory Comput. 2020. PMID: 33245239

10

Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations.

Boittier E, Töpfer K, Devereux M, Meuwly M. Boittier E, et al. Among authors: meuwly m. J Chem Theory Comput. 2024 Sep 4. doi: 10.1021/acs.jctc.4c00759. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39230188

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