Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy-Reference-Cited by-同舟云学术

Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational spectroscopy

Published:2021 Issue:32 Volume:23 Page:17079-17096
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Barone Vincenzo¹^ORCID,Puzzarini Cristina²^ORCID,Mancini Giordano¹^ORCID

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

2. Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, Via F. Selmi 2, I-40126 Bologna, Italy

Abstract

A general “four-pillar strategy” (theory, simulation, machine learning and augemented reality/virtual reality) to integrate computational and experimental spectroscopy.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02507D

Reference193 articles.

1. Birth and Future of Multiscale Modeling for Macromolecular Systems (Nobel Lecture)

2. Development of Multiscale Models for Complex Chemical Systems: From H+H2to Biomolecules (Nobel Lecture)

3. Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

4. The ONIOM Method and Its Applications

5. The Fourth Paradigm: Data-intensive Scientific Discovery , ed. A. J. G. Hey , Microsoft Research , 2009

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