Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes-Reference-Cited by-同舟云学术

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Machine-Learning-Accelerated DFT Conformal Sampling of Catalytic Processes

Published:2024-08-30 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Roongcharoen Thantip¹,Conter Giorgio¹²^ORCID,Sementa Luca³,Melani Giacomo¹,Fortunelli Alessandro¹^ORCID

Affiliation:

1. CNR-ICCOM, Consiglio Nazionale delle Ricerche, via Giuseppe Moruzzi 1, Pisa 56124, Italy

2. Scuola Normale Superiore, piazza dei Cavalieri 7, Pisa, 56125, Italy

3. CNR-IPCF, Consiglio Nazionale delle Ricerche, via Giuseppe Moruzzi 1, Pisa 56124, Italy

Funder

Scuola Normale Superiore

Italian Ministry of Environment and Energy Security

Italian CINECA supercomputing center

ICSC

Italian Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00643

Reference54 articles.

1. Ertl, G.; Knözinger, H.; Weitkamp, J. Handbook of heterogeneous catalysis; Weinheim: VCH, 1997; Vol. 2, pp 427–440.

2. Activation of Small Molecules

3. Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

4. Challenges in large scale quantum mechanical calculations

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