Machine learning in catalysis

Nature Catalysis - Tập 1 Số 4 - Trang 230-232
John R. Kitchin1
1Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, USA

Tóm tắt

Từ khóa


Tài liệu tham khảo

Klanner, C. et al. Angew. Chem. Int. Ed. 43, 5347–5349 (2004).

Corma, A., Serra, J., Serna, P. & Moliner, M. J. Catal. 232, 335–341 (2005).

Behler, J. Int. J. Quantum Chem. 115, 1032–1050 (2015).

Khorshidi, A. & Peterson, A. Comput. Phys. Commun. 207, 310–324 (2016).

Artrith, N. & Urban, A. Comput. Mater. Sci. 114, 135–150 (2016).

Kolb, B., Lentz, L. C. & Kolpak, A. M. Sci. Rep. 7, 1192 (2017).

Bartók, A. P., Payne, M. C., Kondor, R. & Csányi, G. Phys. Rev. Lett. 104, 136403 (2010).

Huan, T. D. et al. npj Comput. Mater. 3, 37 (2017).

Shakouri, K., Behler, J., Meyer, J. & Kroes, G.-J. J. Phys. Chem. Lett. 8, 2131–2136 (2017).

Gastegger, M., Behler, J. & Marquetand, P. Chem. Sci. 8, 6924–6935 (2017).

Artrith, N. & Kolpak, A. M. Nano Lett. 14, 2670–2676 (2014).

Artrith, N. & Kolpak, A. M. Comput. Mater. Sci. 110, 20–28 (2015).

Takigawa, I., Shimizu, K.-i, Tsuda, K. & Takakusagi, S. RSC Adv. 6, 52587–52595 (2016).

İnoğlu, N. & Kitchin, J. R. Mol. Simul. 36, 633–638 (2010).

Li, Z., Ma, X. & Xin, H. Catal. Today 280, 232–238 (2017).

Li, Z., Wang, S., Chin, W. S., Achenie, L. & Xin, H. J. Mater. Chem. A 5, 24131–24138 (2017).

Jinnouchi, R. & Asahi, R. J. Phys. Chem. Lett. 8, 4279–4283 (2017).

Fernandez, M., Barron, H. & Barnard, A. S. RSC Adv. 7, 48962–48971 (2017).

Ulissi, Z. W., Medford, A. J., Bligaard, T. & Nørskov, J. K. Nat. Commun. 8, 14621 (2017).

Janet, J. P. & Kulik, H. J. Chem. Sci. 8, 5137–5152 (2017).

Timoshenko, J., Lu, D., Lin, Y. & Frenkel, A. I. J. Phys. Chem. Lett. 8, 5091–5098 (2017).

Kim, E. et al. Sci. Data 4, 170127 (2017).

Park, S. et al. J. Chem. Inf. Model. 58, 244–251 (2018).

Gulshan, V. et al. JAMA 316, 2402–2410 (2016).

Shallue, C. J. & Vanderburg, A. Astron. J. 155, 94–115 (2018).

Gómez-Bombarelli, R. et al. ACS Central Sci. 4, 268–276 (2018).

Brockherde, F. et al. Nat. Commun. 8, 872 (2017).