| Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model C Duan, Y Du, H Jia, HJ Kulik Nature Computational Science 3 (12), 1045-1055, 2023 | 31 | 2023 |
| Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene HJ Jia, HM Mu, JP Li, YZ Zhao, YX Wu, XC Wang Physical Chemistry Chemical Physics 20 (41), 26288-26296, 2018 | 31 | 2018 |
| Phosphonated graphene oxide-modified polyacrylamide hydrogel electrolytes for solid-state zinc-ion batteries A Abbasi, Y Xu, E Abouzari-Lotf, M Etesami, R Khezri, S Risse, ... Electrochimica Acta 435, 141365, 2022 | 24 | 2022 |
| Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts H Jia, A Nandy, M Liu, HJ Kulik Journal of Materials Chemistry A 10 (11), 6193-6203, 2022 | 24 | 2022 |
| Progress and Perspectives on the Development of Pouch‐Type Lithium Metal Batteries Y Jie, C Tang, Y Xu, Y Guo, W Li, Y Chen, H Jia, J Zhang, M Yang, R Cao, ... Angewandte Chemie 136 (7), e202307802, 2024 | 20 | 2024 |
| Piezoelectricity and dipolar polarization of group V-IV-III-VI sheets: A first-principles study JP Li, HJ Jia, DR Zhu, XC Wang, FC Liu, YJ Yang Applied Surface Science 463, 918-922, 2019 | 20 | 2019 |
| Janus structure derivatives SnP–InS, GeP-GaS and SiP–AlS monolayers with in-plane and out-of-plane piezoelectric performance YZ Zhao, HJ Jia, SN Zhao, YB Wang, HY Li, ZL Zhao, YX Wu, XC Wang Physica E: Low-dimensional Systems and Nanostructures 117, 113817, 2020 | 9 | 2020 |
| Efficient and Homogenous Precipitation of Sulfur Within a 3D Electrospun Heterocatalytic Rutile/Anatase TiO2-x Framework in Lithium–Sulfur Batteries P Feng, K Dong, Y Xu, X Zhang, H Jia, H Prell, M Tovar, I Manke, F Liu, ... Advanced Fiber Materials 6 (3), 810-824, 2024 | 8 | 2024 |
| Ternary hypervalent silicon hydrides via lithium at high pressure T Liang, Z Zhang, X Feng, H Jia, CJ Pickard, SAT Redfern, D Duan Physical Review Materials 4 (11), 113607, 2020 | 8 | 2020 |
| Noise-induced quasiperiod and period switching Y Wu, Y Jiao, Y Zhao, H Jia, L Xu Physical Review E 105 (1), 014419, 2022 | 6 | 2022 |
| Benchmarking nitrous oxide adsorption and activation in metal–organic frameworks bearing coordinatively unsaturated metal centers TA Pitt, H Jia, TJ Azbell, ME Zick, A Nandy, HJ Kulik, PJ Milner Journal of Materials Chemistry C 12 (9), 3164-3174, 2024 | 3 | 2024 |
| Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion H Jia, C Duan, I Kevlishvili, A Nandy, M Liu, HJ Kulik ACS Catalysis 14 (5), 2992-3005, 2024 | 2 | 2024 |
| React-OT: Optimal Transport for Generating Transition State in Chemical Reactions C Duan, GH Liu, Y Du, T Chen, Q Zhao, H Jia, CP Gomes, EA Theodorou, ... arXiv preprint arXiv:2404.13430, 2024 | 1 | 2024 |
| Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes I Kevlishvili, RGS Michel, AG Garrison, JW Toney, H Adamji, H Jia, ... Faraday Discussions, 2024 | 1 | 2024 |
| Mutual Influence of Different Hydrogen Concentration in {\alpha}-Zirconium System with Vacancies HY Li, HJ Jia, YZ Zhao, LA Svyatkin, IP Chernov arXiv preprint arXiv:1811.09856, 2018 | 1 | 2018 |
| Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models J Lu, Z Song, Q Zhao, Y Du, Y Cao, H Jia, C Duan arXiv preprint arXiv:2410.18136, 2024 | | 2024 |
| The Critical Metallization of Hydrogen in Pressurized LaBeH8 Hydride Z Zhang, T Cui, Y Yao, T Ma, Q Jiang, H Jia, B Monserrat, CJ Pickard, ... arXiv preprint arXiv:2408.12297, 2024 | | 2024 |
| Revealing Structural and Spin-state Dependent Reactivity of Single Atom Catalysts (SACs) with Systematically Improvable Computational Tools H Jia Massachusetts Institute of Technology, 2024 | | 2024 |
| Efficient and Homogenous Precipitation of Sulfur Within a 3D Electrospun Heterocatalytic Rutile/Anatase TiO P Feng, K Dong, Y Xu, X Zhang, H Jia, H Prell, M Tovar, I Manke, F Liu, ... | | 2024 |
| Yuanqi Du, Haojun Jia, and Heather J Kulik. Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model C Duan arXiv preprint arXiv:2304.06174, 2023 | | 2023 |
Heather J. KulikChemical Engineering and Chemistry, Massachusetts Institute of Technology在 mit.edu 的电子邮件经过验证
