---
_id: '9698'
abstract:
- lang: eng
  text: Machine learning models are poised to make a transformative impact on chemical
    sciences by dramatically accelerating computational algorithms and amplifying
    insights available from computational chemistry methods. However, achieving this
    requires a confluence and coaction of expertise in computer science and physical
    sciences. This review is written for new and experienced researchers working at
    the intersection of both fields. We first provide concise tutorials of computational
    chemistry and machine learning methods, showing how insights involving both can
    be achieved. We then follow with a critical review of noteworthy applications
    that demonstrate how computational chemistry and machine learning can be used
    together to provide insightful (and useful) predictions in molecular and materials
    modeling, retrosyntheses, catalysis, and drug design.
article_processing_charge: No
article_type: review
arxiv: 1
author:
- first_name: John A.
  full_name: Keith, John A.
  last_name: Keith
- first_name: Valentin
  full_name: Valentin Vassilev-Galindo, Valentin
  last_name: Valentin Vassilev-Galindo
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Stefan
  full_name: Chmiela, Stefan
  last_name: Chmiela
- first_name: Michael
  full_name: Gastegger, Michael
  last_name: Gastegger
- first_name: Klaus-Robert
  full_name: Müller, Klaus-Robert
  last_name: Müller
- first_name: Alexandre
  full_name: Tkatchenko, Alexandre
  last_name: Tkatchenko
citation:
  ama: Keith JA, Valentin Vassilev-Galindo V, Cheng B, et al. Combining machine learning
    and computational chemistry for predictive insights into chemical systems. <i>Chemical
    Reviews</i>. 2021;121(16):9816-9872. doi:<a href="https://doi.org/10.1021/acs.chemrev.1c00107">10.1021/acs.chemrev.1c00107</a>
  apa: Keith, J. A., Valentin Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger,
    M., Müller, K.-R., &#38; Tkatchenko, A. (2021). Combining machine learning and
    computational chemistry for predictive insights into chemical systems. <i>Chemical
    Reviews</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.chemrev.1c00107">https://doi.org/10.1021/acs.chemrev.1c00107</a>
  chicago: Keith, John A., Valentin Valentin Vassilev-Galindo, Bingqing Cheng, Stefan
    Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko. “Combining
    Machine Learning and Computational Chemistry for Predictive Insights into Chemical
    Systems.” <i>Chemical Reviews</i>. American Chemical Society, 2021. <a href="https://doi.org/10.1021/acs.chemrev.1c00107">https://doi.org/10.1021/acs.chemrev.1c00107</a>.
  ieee: J. A. Keith <i>et al.</i>, “Combining machine learning and computational chemistry
    for predictive insights into chemical systems,” <i>Chemical Reviews</i>, vol.
    121, no. 16. American Chemical Society, pp. 9816–9872, 2021.
  ista: Keith JA, Valentin Vassilev-Galindo V, Cheng B, Chmiela S, Gastegger M, Müller
    K-R, Tkatchenko A. 2021. Combining machine learning and computational chemistry
    for predictive insights into chemical systems. Chemical Reviews. 121(16), 9816–9872.
  mla: Keith, John A., et al. “Combining Machine Learning and Computational Chemistry
    for Predictive Insights into Chemical Systems.” <i>Chemical Reviews</i>, vol.
    121, no. 16, American Chemical Society, 2021, pp. 9816–72, doi:<a href="https://doi.org/10.1021/acs.chemrev.1c00107">10.1021/acs.chemrev.1c00107</a>.
  short: J.A. Keith, V. Valentin Vassilev-Galindo, B. Cheng, S. Chmiela, M. Gastegger,
    K.-R. Müller, A. Tkatchenko, Chemical Reviews 121 (2021) 9816–9872.
date_created: 2021-07-20T11:18:37Z
date_published: 2021-07-07T00:00:00Z
date_updated: 2023-05-08T11:31:03Z
day: '07'
doi: 10.1021/acs.chemrev.1c00107
extern: '1'
external_id:
  arxiv:
  - '2102.06321'
intvolume: '       121'
issue: '16'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1021/acs.chemrev.1c00107
month: '07'
oa: 1
oa_version: Published Version
page: 9816-9872
publication: Chemical Reviews
publication_identifier:
  eissn:
  - 1520-6890
  issn:
  - 0009-2665
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: Combining machine learning and computational chemistry for predictive insights
  into chemical systems
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 121
year: '2021'
...
---
_id: '7985'
abstract:
- lang: eng
  text: The goal of limiting global warming to 1.5 °C requires a drastic reduction
    in CO2 emissions across many sectors of the world economy. Batteries are vital
    to this endeavor, whether used in electric vehicles, to store renewable electricity,
    or in aviation. Present lithium-ion technologies are preparing the public for
    this inevitable change, but their maximum theoretical specific capacity presents
    a limitation. Their high cost is another concern for commercial viability. Metal–air
    batteries have the highest theoretical energy density of all possible secondary
    battery technologies and could yield step changes in energy storage, if their
    practical difficulties could be overcome. The scope of this review is to provide
    an objective, comprehensive, and authoritative assessment of the intensive work
    invested in nonaqueous rechargeable metal–air batteries over the past few years,
    which identified the key problems and guides directions to solve them. We focus
    primarily on the challenges and outlook for Li–O2 cells but include Na–O2, K–O2,
    and Mg–O2 cells for comparison. Our review highlights the interdisciplinary nature
    of this field that involves a combination of materials chemistry, electrochemistry,
    computation, microscopy, spectroscopy, and surface science. The mechanisms of
    O2 reduction and evolution are considered in the light of recent findings, along
    with developments in positive and negative electrodes, electrolytes, electrocatalysis
    on surfaces and in solution, and the degradative effect of singlet oxygen, which
    is typically formed in Li–O2 cells.
acknowledgement: "S.A.F. is indebted to the European Research Council (ERC) under
  the European Union’s\r\nHorizon 2020 research and innovation programme (grant agreement
  No 636069)."
article_processing_charge: No
article_type: review
author:
- first_name: WJ
  full_name: Kwak, WJ
  last_name: Kwak
- first_name: D
  full_name: Sharon, D
  last_name: Sharon
- first_name: C
  full_name: Xia, C
  last_name: Xia
- first_name: H
  full_name: Kim, H
  last_name: Kim
- first_name: LR
  full_name: Johnson, LR
  last_name: Johnson
- first_name: PG
  full_name: Bruce, PG
  last_name: Bruce
- first_name: LF
  full_name: Nazar, LF
  last_name: Nazar
- first_name: YK
  full_name: Sun, YK
  last_name: Sun
- first_name: AA
  full_name: Frimer, AA
  last_name: Frimer
- first_name: M
  full_name: Noked, M
  last_name: Noked
- first_name: Stefan Alexander
  full_name: Freunberger, Stefan Alexander
  id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425
  last_name: Freunberger
  orcid: 0000-0003-2902-5319
- first_name: D
  full_name: Aurbach, D
  last_name: Aurbach
citation:
  ama: 'Kwak W, Sharon D, Xia C, et al. Lithium-oxygen batteries and related systems:
    Potential, status, and future. <i>Chemical Reviews</i>. 2020;120(14):6626-6683.
    doi:<a href="https://doi.org/10.1021/acs.chemrev.9b00609">10.1021/acs.chemrev.9b00609</a>'
  apa: 'Kwak, W., Sharon, D., Xia, C., Kim, H., Johnson, L., Bruce, P., … Aurbach,
    D. (2020). Lithium-oxygen batteries and related systems: Potential, status, and
    future. <i>Chemical Reviews</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.chemrev.9b00609">https://doi.org/10.1021/acs.chemrev.9b00609</a>'
  chicago: 'Kwak, WJ, D Sharon, C Xia, H Kim, LR Johnson, PG Bruce, LF Nazar, et al.
    “Lithium-Oxygen Batteries and Related Systems: Potential, Status, and Future.”
    <i>Chemical Reviews</i>. American Chemical Society, 2020. <a href="https://doi.org/10.1021/acs.chemrev.9b00609">https://doi.org/10.1021/acs.chemrev.9b00609</a>.'
  ieee: 'W. Kwak <i>et al.</i>, “Lithium-oxygen batteries and related systems: Potential,
    status, and future,” <i>Chemical Reviews</i>, vol. 120, no. 14. American Chemical
    Society, pp. 6626–6683, 2020.'
  ista: 'Kwak W, Sharon D, Xia C, Kim H, Johnson L, Bruce P, Nazar L, Sun Y, Frimer
    A, Noked M, Freunberger SA, Aurbach D. 2020. Lithium-oxygen batteries and related
    systems: Potential, status, and future. Chemical Reviews. 120(14), 6626–6683.'
  mla: 'Kwak, WJ, et al. “Lithium-Oxygen Batteries and Related Systems: Potential,
    Status, and Future.” <i>Chemical Reviews</i>, vol. 120, no. 14, American Chemical
    Society, 2020, pp. 6626–83, doi:<a href="https://doi.org/10.1021/acs.chemrev.9b00609">10.1021/acs.chemrev.9b00609</a>.'
  short: W. Kwak, D. Sharon, C. Xia, H. Kim, L. Johnson, P. Bruce, L. Nazar, Y. Sun,
    A. Frimer, M. Noked, S.A. Freunberger, D. Aurbach, Chemical Reviews 120 (2020)
    6626–6683.
date_created: 2020-06-19T08:42:47Z
date_published: 2020-03-05T00:00:00Z
date_updated: 2023-09-05T12:04:28Z
day: '05'
ddc:
- '540'
department:
- _id: StFr
doi: 10.1021/acs.chemrev.9b00609
external_id:
  isi:
  - '000555413600008'
  pmid:
  - '32134255'
file:
- access_level: open_access
  checksum: 1a683353d46c5841c8bb2ee0a56ac7be
  content_type: application/pdf
  creator: sfreunbe
  date_created: 2020-06-29T16:36:01Z
  date_updated: 2020-07-14T12:48:06Z
  file_id: '8060'
  file_name: ChemRev_final.pdf
  file_size: 8525678
  relation: main_file
file_date_updated: 2020-07-14T12:48:06Z
has_accepted_license: '1'
intvolume: '       120'
isi: 1
issue: '14'
language:
- iso: eng
month: '03'
oa: 1
oa_version: Submitted Version
page: 6626-6683
pmid: 1
publication: Chemical Reviews
publication_identifier:
  eissn:
  - 1520-6890
  issn:
  - 0009-2665
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'Lithium-oxygen batteries and related systems: Potential, status, and future'
type: journal_article
user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1
volume: 120
year: '2020'
...
---
_id: '11961'
abstract:
- lang: eng
  text: Flow chemistry involves the use of channels or tubing to conduct a reaction
    in a continuous stream rather than in a flask. Flow equipment provides chemists
    with unique control over reaction parameters enhancing reactivity or in some cases
    enabling new reactions. This relatively young technology has received a remarkable
    amount of attention in the past decade with many reports on what can be done in
    flow. Until recently, however, the question, “Should we do this in flow?” has
    merely been an afterthought. This review introduces readers to the basic principles
    and fundamentals of flow chemistry and critically discusses recent flow chemistry
    accounts.
article_processing_charge: No
article_type: original
author:
- first_name: Matthew B.
  full_name: Plutschack, Matthew B.
  last_name: Plutschack
- first_name: Bartholomäus
  full_name: Pieber, Bartholomäus
  id: 93e5e5b2-0da6-11ed-8a41-af589a024726
  last_name: Pieber
  orcid: 0000-0001-8689-388X
- first_name: Kerry
  full_name: Gilmore, Kerry
  last_name: Gilmore
- first_name: Peter H.
  full_name: Seeberger, Peter H.
  last_name: Seeberger
citation:
  ama: Plutschack MB, Pieber B, Gilmore K, Seeberger PH. The Hitchhiker’s Guide to
    flow chemistry. <i>Chemical Reviews</i>. 2017;117(18):11796-11893. doi:<a href="https://doi.org/10.1021/acs.chemrev.7b00183">10.1021/acs.chemrev.7b00183</a>
  apa: Plutschack, M. B., Pieber, B., Gilmore, K., &#38; Seeberger, P. H. (2017).
    The Hitchhiker’s Guide to flow chemistry. <i>Chemical Reviews</i>. American Chemical
    Society. <a href="https://doi.org/10.1021/acs.chemrev.7b00183">https://doi.org/10.1021/acs.chemrev.7b00183</a>
  chicago: Plutschack, Matthew B., Bartholomäus Pieber, Kerry Gilmore, and Peter H.
    Seeberger. “The Hitchhiker’s Guide to Flow Chemistry.” <i>Chemical Reviews</i>.
    American Chemical Society, 2017. <a href="https://doi.org/10.1021/acs.chemrev.7b00183">https://doi.org/10.1021/acs.chemrev.7b00183</a>.
  ieee: M. B. Plutschack, B. Pieber, K. Gilmore, and P. H. Seeberger, “The Hitchhiker’s
    Guide to flow chemistry,” <i>Chemical Reviews</i>, vol. 117, no. 18. American
    Chemical Society, pp. 11796–11893, 2017.
  ista: Plutschack MB, Pieber B, Gilmore K, Seeberger PH. 2017. The Hitchhiker’s Guide
    to flow chemistry. Chemical Reviews. 117(18), 11796–11893.
  mla: Plutschack, Matthew B., et al. “The Hitchhiker’s Guide to Flow Chemistry.”
    <i>Chemical Reviews</i>, vol. 117, no. 18, American Chemical Society, 2017, pp.
    11796–893, doi:<a href="https://doi.org/10.1021/acs.chemrev.7b00183">10.1021/acs.chemrev.7b00183</a>.
  short: M.B. Plutschack, B. Pieber, K. Gilmore, P.H. Seeberger, Chemical Reviews
    117 (2017) 11796–11893.
date_created: 2022-08-24T11:07:46Z
date_published: 2017-06-01T00:00:00Z
date_updated: 2023-02-21T10:09:28Z
day: '01'
doi: 10.1021/acs.chemrev.7b00183
extern: '1'
external_id:
  pmid:
  - '28570059'
intvolume: '       117'
issue: '18'
language:
- iso: eng
month: '06'
oa_version: None
page: 11796-11893
pmid: 1
publication: Chemical Reviews
publication_identifier:
  eissn:
  - 1520-6890
  issn:
  - 0009-2665
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: The Hitchhiker’s Guide to flow chemistry
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 117
year: '2017'
...
---
_id: '373'
abstract:
- lang: eng
  text: 'This review captures the synthesis, assembly, properties, and applications
    of copper chalcogenide NCs, which have achieved significant research interest
    in the last decade due to their compositional and structural versatility. The
    outstanding functional properties of these materials stems from the relationship
    between their band structure and defect concentration, including charge carrier
    concentration and electronic conductivity character, which consequently affects
    their optoelectronic, optical, and plasmonic properties. This, combined with several
    metastable crystal phases and stoichiometries and the low energy of formation
    of defects, makes the reproducible synthesis of these materials, with tunable
    parameters, remarkable. Further to this, the review captures the progress of the
    hierarchical assembly of these NCs, which bridges the link between their discrete
    and collective properties. Their ubiquitous application set has cross-cut energy
    conversion (photovoltaics, photocatalysis, thermoelectrics), energy storage (lithium-ion
    batteries, hydrogen generation), emissive materials (plasmonics, LEDs, biolabelling),
    sensors (electrochemical, biochemical), biomedical devices (magnetic resonance
    imaging, X-ray computer tomography), and medical therapies (photochemothermal
    therapies, immunotherapy, radiotherapy, and drug delivery). The confluence of
    advances in the synthesis, assembly, and application of these NCs in the past
    decade has the potential to significantly impact society, both economically and
    environmentally. '
acknowledgement: C.C. and K.M.R. gratefully acknowledge support from Science Foundation
  Ireland (SFI) under the Principal Investigator Program under Contract No. 11PI-1148.
  This work was conducted under the framework of the Irish Government’s Programme
  for Research in Third Level Institutions Cycle 5, National Development Plan 2007−2013
  with the assistance of the European Regional Development Fund. A.S. gratefully acknowledges
  Director’s Postdoctoral Fellowship support from the Los Alamos National Laboratory.
  M.I., O.D., and A.C. gratefully acknowledge support from the European Regional Development
  Funds and the Spanish MINECO Project BOOSTER (ENE2013-46624-C4-3-R). M.I. and O.D.
  thank AGAUR for their Beatriu de Pinós postdoctoral grant (2013 BP-A00344) and Ph.D.
  grant (2015 FI-B00810, 2016 FI-B100067), respectively.
article_processing_charge: No
article_type: review
author:
- first_name: Claudia
  full_name: Coughlan, Claudia
  last_name: Coughlan
- first_name: Maria
  full_name: Ibanez Sabate, Maria
  id: 43C61214-F248-11E8-B48F-1D18A9856A87
  last_name: Ibanez Sabate
  orcid: 0000-0001-5013-2843
- first_name: Oleksandr
  full_name: Dobrozhan, Oleksandr
  last_name: Dobrozhan
- first_name: Ajay
  full_name: Singh, Ajay
  last_name: Singh
- first_name: Andreu
  full_name: Cabot, Andreu
  last_name: Cabot
- first_name: Kevin
  full_name: Ryan, Kevin
  last_name: Ryan
citation:
  ama: Coughlan C, Ibáñez M, Dobrozhan O, Singh A, Cabot A, Ryan K. Compound copper
    chalcogenide nanocrystals. <i>Chemical Reviews</i>. 2017;117(9):5865-6109. doi:<a
    href="https://doi.org/10.1021/acs.chemrev.6b00376">10.1021/acs.chemrev.6b00376</a>
  apa: Coughlan, C., Ibáñez, M., Dobrozhan, O., Singh, A., Cabot, A., &#38; Ryan,
    K. (2017). Compound copper chalcogenide nanocrystals. <i>Chemical Reviews</i>.
    American Chemical Society. <a href="https://doi.org/10.1021/acs.chemrev.6b00376">https://doi.org/10.1021/acs.chemrev.6b00376</a>
  chicago: Coughlan, Claudia, Maria Ibáñez, Oleksandr Dobrozhan, Ajay Singh, Andreu
    Cabot, and Kevin Ryan. “Compound Copper Chalcogenide Nanocrystals.” <i>Chemical
    Reviews</i>. American Chemical Society, 2017. <a href="https://doi.org/10.1021/acs.chemrev.6b00376">https://doi.org/10.1021/acs.chemrev.6b00376</a>.
  ieee: C. Coughlan, M. Ibáñez, O. Dobrozhan, A. Singh, A. Cabot, and K. Ryan, “Compound
    copper chalcogenide nanocrystals,” <i>Chemical Reviews</i>, vol. 117, no. 9. American
    Chemical Society, pp. 5865–6109, 2017.
  ista: Coughlan C, Ibáñez M, Dobrozhan O, Singh A, Cabot A, Ryan K. 2017. Compound
    copper chalcogenide nanocrystals. Chemical Reviews. 117(9), 5865–6109.
  mla: Coughlan, Claudia, et al. “Compound Copper Chalcogenide Nanocrystals.” <i>Chemical
    Reviews</i>, vol. 117, no. 9, American Chemical Society, 2017, pp. 5865–6109,
    doi:<a href="https://doi.org/10.1021/acs.chemrev.6b00376">10.1021/acs.chemrev.6b00376</a>.
  short: C. Coughlan, M. Ibáñez, O. Dobrozhan, A. Singh, A. Cabot, K. Ryan, Chemical
    Reviews 117 (2017) 5865–6109.
date_created: 2018-12-11T11:46:06Z
date_published: 2017-04-10T00:00:00Z
date_updated: 2024-03-05T12:17:59Z
day: '10'
doi: 10.1021/acs.chemrev.6b00376
extern: '1'
external_id:
  pmid:
  - '28394585'
intvolume: '       117'
issue: '9'
language:
- iso: eng
month: '04'
oa_version: None
page: 5865 - 6109
pmid: 1
publication: Chemical Reviews
publication_identifier:
  eissn:
  - 1520-6890
  issn:
  - 0009-2665
publication_status: published
publisher: American Chemical Society
publist_id: '7456'
quality_controlled: '1'
status: public
title: Compound copper chalcogenide nanocrystals
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 117
year: '2017'
...