Guidelines to Achieving High Selectivity for the Hydrogenation of α,β-Unsaturated Aldehydes with Bimetallic and Dilute Alloy Catalysts: A Review M Luneau, JS Lim, DA Patel, ECH Sykes, CM Friend, P Sautet
Chemical Reviews 120 (23), 12834-12872, 2020
189 2020 Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt J Vandermause, Y Xie, JS Lim, CJ Owen, B Kozinsky
Nature Communications 13 (1), 5183, 2022
92 2022 Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics JS Lim, J Vandermause, MA van Spronsen, A Musaelian, Y Xie, L Sun, ...
Journal of the American Chemical Society 142 (37), 15907-15916, 2020
67 2020 Decoding reactive structures in dilute alloy catalysts N Marcella, JS Lim, AM Płonka, G Yan, CJ Owen, JES van der Hoeven, ...
Nature communications 13 (1), 832, 2022
54 2022 Improved pseudopotential transferability for magnetic and electronic properties of binary manganese oxides from JS Lim, D Saldana-Greco, AM Rappe
Physical Review B 94 (16), 165151, 2016
46 2016 Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System C Zhou, HT Ngan, JS Lim, Z Darbari, A Lewandowski, DJ Stacchiola, ...
Journal of the American Chemical Society 144 (33), 15132-15142, 2022
24 2022 First-principles modeling of water permeation through periodically porous graphene derivatives JS Lim, G Kim
Journal of colloid and interface science 538, 367-376, 2019
18 2019 Improper magnetic ferroelectricity of nearly pure electronic nature in helicoidal spiral JS Lim, D Saldana-Greco, AM Rappe
Physical Review B 97 (4), 045115, 2018
18 2018 Automated Detection and Characterization of Surface Restructuring Events in Bimetallic Catalysts JS Lim, N Molinari, K Duanmu, P Sautet, B Kozinsky
Journal of Physical Chemistry C 123 (26), 16332-16344, 2019
16 2019 Micron-scale heterogeneous catalysis with Bayesian force fields from first principles and active learning A Johansson, Y Xie, CJ Owen, JS Lim, L Sun, J Vandermause, ...
arXiv preprint arXiv:2204.12573, 2022
15 2022 Electronic transition above room temperature in CaMn7O12 films A Huon, AC Lang, D Saldana-Greco, JS Lim, EJ Moon, AM Rappe, ...
Applied Physics Letters 107 (14), 2015
13 2015 Dynamic Evolution of Nanoparticle Heterogeneous Catalysts Using Machine Learned Force Fields from First Principles CJ Owen, N Marcella, Y Xie, A Johansson, JS Lim, L Sun, A Frenkel, ...
The 28th North American Catalysis Society Meeting, 2023
2023 Nanoparticle Heterogeneous Catalysis Dynamics Simulations with Machine Learned Force Fields C Owen, Y Xie, JS Lim, B Kozinsky
APS March Meeting Abstracts 2023, Q53. 010, 2023
2023 Billions of Atoms with Machine Learning Interatomic Potentials: Application to Direct Heterogeneous Reactive Dynamics A Johansson, Y Xie, C Owen, JS Lim, L Sun, J Vandermause, B Kozinsky
APS March Meeting Abstracts 2023, D60. 005, 2023
2023 Dynamics of surfaces and interfaces: From first-principles modeling to machine-learning molecular dynamics JS Lim
Harvard University Graduate School of Arts and Sciences, 2022
2022 Featurization and Regression Analysis of Stability of Dilute Bimetallic Catalyst Surfaces I Diersen, C Owen, S Torrisi, JS Lim, L Sun, B Kozinsky
APS March Meeting Abstracts 2022, T32. 002, 2022
2022 Benchmarking Descriptors, Models, and Systems for Many-Body Machine Learned Force Fields in Molten Transition Metals C Owen, S Torrisi, I Diersen, L Sun, JS Lim, Y Xie, J Vandermause, ...
APS March Meeting Abstracts 2022, Z32. 004, 2022
2022 Two-tier machine learning acceleration of molecular dynamics with enhanced sampling: surface reactions and restructuring on metal catalysts L Sun, S Batzner, W Che, JS Lim, Y Xie, S Torrisi, J Vandermause, ...
Bulletin of the American Physical Society, 2021
2021 Neural network-assisted search for active site ensembles in dilute bimetallic nanoparticle catalysts N Marcella, S Torrisi, JS Lim, B Kozinsky, A Frenkel, I Team
APS March Meeting Abstracts 2021, A60. 002, 2021
2021 Insights on Bimetallic Surface Dynamics via Automatically Trained Gaussian Process Machine Learning Potentials S Torrisi, JS Lim, L Sun, Y Xie, J Vandermause, B Kozinsky
APS March Meeting Abstracts 2021, P22. 006, 2021
2021 
Boris KozinskyHarvard University, Bosch ResearchEmail verificata su seas.harvard.edu