Riera M - Search Results

1

MBX: A many-body energy and force calculator for data-driven many-body simulations.

Riera M, Knight C, Bull-Vulpe EF, Zhu X, Agnew H, Smith DGA, Simmonett AC, Paesani F. Riera M, et al. J Chem Phys. 2023 Aug 7;159(5):054802. doi: 10.1063/5.0156036. J Chem Phys. 2023. PMID: 37526156 Free PMC article.

2

Toward chemical accuracy in the description of ion-water interactions through many-body representations. Alkali-water dimer potential energy surfaces.

Riera M, Mardirossian N, Bajaj P, Götz AW, Paesani F. Riera M, et al. J Chem Phys. 2017 Oct 28;147(16):161715. doi: 10.1063/1.4993213. J Chem Phys. 2017. PMID: 29096469

3

Data-Driven Many-Body Models for Molecular Fluids: CO₂/H₂O Mixtures as a Case Study.

Riera M, Yeh EP, Paesani F. Riera M, et al. J Chem Theory Comput. 2020 Apr 14;16(4):2246-2257. doi: 10.1021/acs.jctc.9b01175. Epub 2020 Mar 16. J Chem Theory Comput. 2020. PMID: 32130003

4

Infrared signatures of isomer selectivity and symmetry breaking in the Cs⁺(H₂O)₃ complex using many-body potential energy functions.

Riera M, Talbot JJ, Steele RP, Paesani F. Riera M, et al. J Chem Phys. 2020 Jul 28;153(4):044306. doi: 10.1063/5.0013101. J Chem Phys. 2020. PMID: 32752679

5

Vapor-liquid equilibrium of water with the MB-pol many-body potential.

Muniz MC, Gartner TE 3rd, Riera M, Knight C, Yue S, Paesani F, Panagiotopoulos AZ. Muniz MC, et al. Among authors: riera m. J Chem Phys. 2021 Jun 7;154(21):211103. doi: 10.1063/5.0050068. J Chem Phys. 2021. PMID: 34240989

6

MB-Fit: Software infrastructure for data-driven many-body potential energy functions.

Bull-Vulpe EF, Riera M, Götz AW, Paesani F. Bull-Vulpe EF, et al. Among authors: riera m. J Chem Phys. 2021 Sep 28;155(12):124801. doi: 10.1063/5.0063198. J Chem Phys. 2021. PMID: 34598567

7

Transferability of data-driven, many-body models for CO₂ simulations in the vapor and liquid phases.

Yue S, Riera M, Ghosh R, Panagiotopoulos AZ, Paesani F. Yue S, et al. Among authors: riera m. J Chem Phys. 2022 Mar 14;156(10):104503. doi: 10.1063/5.0080061. J Chem Phys. 2022. PMID: 35291793

8

The behavior of methane-water mixtures under elevated pressures from simulations using many-body potentials.

Robinson VN, Ghosh R, Egan CK, Riera M, Knight C, Paesani F, Hassanali A. Robinson VN, et al. Among authors: riera m. J Chem Phys. 2022 May 21;156(19):194504. doi: 10.1063/5.0089773. J Chem Phys. 2022. PMID: 35597630

9

Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application.

Bull-Vulpe EF, Riera M, Bore SL, Paesani F. Bull-Vulpe EF, et al. Among authors: riera m. J Chem Theory Comput. 2023 Jul 25;19(14):4494-4509. doi: 10.1021/acs.jctc.2c00645. Epub 2022 Sep 16. J Chem Theory Comput. 2023. PMID: 36113028

10

MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase.

Zhu X, Riera M, Bull-Vulpe EF, Paesani F. Zhu X, et al. Among authors: riera m. J Chem Theory Comput. 2023 Jun 27;19(12):3551-3566. doi: 10.1021/acs.jctc.3c00326. Epub 2023 May 30. J Chem Theory Comput. 2023. PMID: 37249505

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