Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone Article Swipe
Lewis Hutton
,
Andrés Moreno Carrascosa
,
Andrew W. Prentice
,
Mats Simmermacher
,
Johan E. Runeson
,
Martin J. Paterson
,
Adam Kirrander
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0203667
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0203667
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cyclobutanone is predicted and analyzed. After excitation into the n-3s Rydberg state (S2), cyclobutanone can relax through two S2/S1 conical intersections, one characterized by compression of the CO bond and the other by dissociation of the α–CC bond. Subsequent transfer into the ground state (S0) is then achieved via two additional S1/S0 conical intersections that lead to three reaction pathways: α ring-opening, ethene/ketene production, and CO liberation. The isotropic gas-phase UED signal is predicted from the multistate MASH simulations, allowing for a direct comparison to the experimental data. This work, which is a contribution to the cyclobutanone prediction challenge, facilitates the identification of the main photoproducts in the UED signal and thereby emphasizes the importance of dynamics simulations for the interpretation of ultrafast experiments.
Related Topics
Concepts
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0203667
- https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdf
- OA Status
- hybrid
- Cited By
- 10
- References
- 99
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4391901280
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4391901280Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1063/5.0203667Digital Object Identifier
- Title
-
Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanoneWork title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-05-28Full publication date if available
- Authors
-
Lewis Hutton, Andrés Moreno Carrascosa, Andrew W. Prentice, Mats Simmermacher, Johan E. Runeson, Martin J. Paterson, Adam KirranderList of authors in order
- Landing page
-
https://doi.org/10.1063/5.0203667Publisher landing page
- PDF URL
-
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdfDirect link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
hybridOpen access status per OpenAlex
- OA URL
-
https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdfDirect OA link when available
- Concepts
-
SIGNAL (programming language), Diffraction, Phase (matter), Gas phase, Ultrashort pulse, Electron diffraction, Surface (topology), Materials science, Physics, Computational physics, Optics, Computer science, Mathematics, Laser, Quantum mechanics, Thermodynamics, Geometry, Programming languageTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
10Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 7, 2024: 3Per-year citation counts (last 5 years)
- References (count)
-
99Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4391901280 |
|---|---|
| doi | https://doi.org/10.1063/5.0203667 |
| ids.doi | https://doi.org/10.1063/5.0203667 |
| ids.mag | 38814011 |
| ids.openalex | https://openalex.org/W4391901280 |
| fwci | 5.50655577 |
| type | preprint |
| title | Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone |
| awards[0].id | https://openalex.org/G4381238999 |
| awards[0].funder_id | https://openalex.org/F4320334627 |
| awards[0].display_name | |
| awards[0].funder_award_id | EP/V006819/2 |
| awards[0].funder_display_name | Engineering and Physical Sciences Research Council |
| awards[1].id | https://openalex.org/G2185056931 |
| awards[1].funder_id | https://openalex.org/F4320334627 |
| awards[1].display_name | |
| awards[1].funder_award_id | EP/V049240/2 |
| awards[1].funder_display_name | Engineering and Physical Sciences Research Council |
| awards[2].id | https://openalex.org/G6486723461 |
| awards[2].funder_id | https://openalex.org/F4320334627 |
| awards[2].display_name | |
| awards[2].funder_award_id | EP/V006746/1 |
| awards[2].funder_display_name | Engineering and Physical Sciences Research Council |
| awards[3].id | https://openalex.org/G7917275431 |
| awards[3].funder_id | https://openalex.org/F4320334627 |
| awards[3].display_name | |
| awards[3].funder_award_id | EP/T021675/1 |
| awards[3].funder_display_name | Engineering and Physical Sciences Research Council |
| awards[4].id | https://openalex.org/G5009280585 |
| awards[4].funder_id | https://openalex.org/F4320334627 |
| awards[4].display_name | |
| awards[4].funder_award_id | EP/X026973/1 |
| awards[4].funder_display_name | Engineering and Physical Sciences Research Council |
| biblio.issue | 20 |
| biblio.volume | 160 |
| biblio.last_page | |
| biblio.first_page | 20 |
| topics[0].id | https://openalex.org/T10002 |
| topics[0].field.id | https://openalex.org/fields/31 |
| topics[0].field.display_name | Physics and Astronomy |
| topics[0].score | 0.9986000061035156 |
| topics[0].domain.id | https://openalex.org/domains/3 |
| topics[0].domain.display_name | Physical Sciences |
| topics[0].subfield.id | https://openalex.org/subfields/3107 |
| topics[0].subfield.display_name | Atomic and Molecular Physics, and Optics |
| topics[0].display_name | Advanced Chemical Physics Studies |
| topics[1].id | https://openalex.org/T11177 |
| topics[1].field.id | https://openalex.org/fields/31 |
| topics[1].field.display_name | Physics and Astronomy |
| topics[1].score | 0.9977999925613403 |
| topics[1].domain.id | https://openalex.org/domains/3 |
| topics[1].domain.display_name | Physical Sciences |
| topics[1].subfield.id | https://openalex.org/subfields/3107 |
| topics[1].subfield.display_name | Atomic and Molecular Physics, and Optics |
| topics[1].display_name | Spectroscopy and Quantum Chemical Studies |
| topics[2].id | https://openalex.org/T11129 |
| topics[2].field.id | https://openalex.org/fields/16 |
| topics[2].field.display_name | Chemistry |
| topics[2].score | 0.9926999807357788 |
| topics[2].domain.id | https://openalex.org/domains/3 |
| topics[2].domain.display_name | Physical Sciences |
| topics[2].subfield.id | https://openalex.org/subfields/1606 |
| topics[2].subfield.display_name | Physical and Theoretical Chemistry |
| topics[2].display_name | Photochemistry and Electron Transfer Studies |
| funders[0].id | https://openalex.org/F4320334627 |
| funders[0].ror | https://ror.org/0439y7842 |
| funders[0].display_name | Engineering and Physical Sciences Research Council |
| is_xpac | False |
| apc_list.value | 3500 |
| apc_list.currency | USD |
| apc_list.value_usd | 3500 |
| apc_paid.value | 3500 |
| apc_paid.currency | USD |
| apc_paid.value_usd | 3500 |
| concepts[0].id | https://openalex.org/C2779843651 |
| concepts[0].level | 2 |
| concepts[0].score | 0.5106731057167053 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q7390335 |
| concepts[0].display_name | SIGNAL (programming language) |
| concepts[1].id | https://openalex.org/C207114421 |
| concepts[1].level | 2 |
| concepts[1].score | 0.49662142992019653 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q133900 |
| concepts[1].display_name | Diffraction |
| concepts[2].id | https://openalex.org/C44280652 |
| concepts[2].level | 2 |
| concepts[2].score | 0.4952615797519684 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q104837 |
| concepts[2].display_name | Phase (matter) |
| concepts[3].id | https://openalex.org/C3020013744 |
| concepts[3].level | 2 |
| concepts[3].score | 0.4946844279766083 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q104837 |
| concepts[3].display_name | Gas phase |
| concepts[4].id | https://openalex.org/C178596936 |
| concepts[4].level | 3 |
| concepts[4].score | 0.4170333743095398 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q844471 |
| concepts[4].display_name | Ultrashort pulse |
| concepts[5].id | https://openalex.org/C77557913 |
| concepts[5].level | 3 |
| concepts[5].score | 0.41605040431022644 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q864822 |
| concepts[5].display_name | Electron diffraction |
| concepts[6].id | https://openalex.org/C2776799497 |
| concepts[6].level | 2 |
| concepts[6].score | 0.41481366753578186 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q484298 |
| concepts[6].display_name | Surface (topology) |
| concepts[7].id | https://openalex.org/C192562407 |
| concepts[7].level | 0 |
| concepts[7].score | 0.3989160656929016 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q228736 |
| concepts[7].display_name | Materials science |
| concepts[8].id | https://openalex.org/C121332964 |
| concepts[8].level | 0 |
| concepts[8].score | 0.34263986349105835 |
| concepts[8].wikidata | https://www.wikidata.org/wiki/Q413 |
| concepts[8].display_name | Physics |
| concepts[9].id | https://openalex.org/C30475298 |
| concepts[9].level | 1 |
| concepts[9].score | 0.325761616230011 |
| concepts[9].wikidata | https://www.wikidata.org/wiki/Q909554 |
| concepts[9].display_name | Computational physics |
| concepts[10].id | https://openalex.org/C120665830 |
| concepts[10].level | 1 |
| concepts[10].score | 0.22715240716934204 |
| concepts[10].wikidata | https://www.wikidata.org/wiki/Q14620 |
| concepts[10].display_name | Optics |
| concepts[11].id | https://openalex.org/C41008148 |
| concepts[11].level | 0 |
| concepts[11].score | 0.21939563751220703 |
| concepts[11].wikidata | https://www.wikidata.org/wiki/Q21198 |
| concepts[11].display_name | Computer science |
| concepts[12].id | https://openalex.org/C33923547 |
| concepts[12].level | 0 |
| concepts[12].score | 0.10497361421585083 |
| concepts[12].wikidata | https://www.wikidata.org/wiki/Q395 |
| concepts[12].display_name | Mathematics |
| concepts[13].id | https://openalex.org/C520434653 |
| concepts[13].level | 2 |
| concepts[13].score | 0.08002802729606628 |
| concepts[13].wikidata | https://www.wikidata.org/wiki/Q38867 |
| concepts[13].display_name | Laser |
| concepts[14].id | https://openalex.org/C62520636 |
| concepts[14].level | 1 |
| concepts[14].score | 0.07633978128433228 |
| concepts[14].wikidata | https://www.wikidata.org/wiki/Q944 |
| concepts[14].display_name | Quantum mechanics |
| concepts[15].id | https://openalex.org/C97355855 |
| concepts[15].level | 1 |
| concepts[15].score | 0.07291701436042786 |
| concepts[15].wikidata | https://www.wikidata.org/wiki/Q11473 |
| concepts[15].display_name | Thermodynamics |
| concepts[16].id | https://openalex.org/C2524010 |
| concepts[16].level | 1 |
| concepts[16].score | 0.061858028173446655 |
| concepts[16].wikidata | https://www.wikidata.org/wiki/Q8087 |
| concepts[16].display_name | Geometry |
| concepts[17].id | https://openalex.org/C199360897 |
| concepts[17].level | 1 |
| concepts[17].score | 0.0 |
| concepts[17].wikidata | https://www.wikidata.org/wiki/Q9143 |
| concepts[17].display_name | Programming language |
| keywords[0].id | https://openalex.org/keywords/signal |
| keywords[0].score | 0.5106731057167053 |
| keywords[0].display_name | SIGNAL (programming language) |
| keywords[1].id | https://openalex.org/keywords/diffraction |
| keywords[1].score | 0.49662142992019653 |
| keywords[1].display_name | Diffraction |
| keywords[2].id | https://openalex.org/keywords/phase |
| keywords[2].score | 0.4952615797519684 |
| keywords[2].display_name | Phase (matter) |
| keywords[3].id | https://openalex.org/keywords/gas-phase |
| keywords[3].score | 0.4946844279766083 |
| keywords[3].display_name | Gas phase |
| keywords[4].id | https://openalex.org/keywords/ultrashort-pulse |
| keywords[4].score | 0.4170333743095398 |
| keywords[4].display_name | Ultrashort pulse |
| keywords[5].id | https://openalex.org/keywords/electron-diffraction |
| keywords[5].score | 0.41605040431022644 |
| keywords[5].display_name | Electron diffraction |
| keywords[6].id | https://openalex.org/keywords/surface |
| keywords[6].score | 0.41481366753578186 |
| keywords[6].display_name | Surface (topology) |
| keywords[7].id | https://openalex.org/keywords/materials-science |
| keywords[7].score | 0.3989160656929016 |
| keywords[7].display_name | Materials science |
| keywords[8].id | https://openalex.org/keywords/physics |
| keywords[8].score | 0.34263986349105835 |
| keywords[8].display_name | Physics |
| keywords[9].id | https://openalex.org/keywords/computational-physics |
| keywords[9].score | 0.325761616230011 |
| keywords[9].display_name | Computational physics |
| keywords[10].id | https://openalex.org/keywords/optics |
| keywords[10].score | 0.22715240716934204 |
| keywords[10].display_name | Optics |
| keywords[11].id | https://openalex.org/keywords/computer-science |
| keywords[11].score | 0.21939563751220703 |
| keywords[11].display_name | Computer science |
| keywords[12].id | https://openalex.org/keywords/mathematics |
| keywords[12].score | 0.10497361421585083 |
| keywords[12].display_name | Mathematics |
| keywords[13].id | https://openalex.org/keywords/laser |
| keywords[13].score | 0.08002802729606628 |
| keywords[13].display_name | Laser |
| keywords[14].id | https://openalex.org/keywords/quantum-mechanics |
| keywords[14].score | 0.07633978128433228 |
| keywords[14].display_name | Quantum mechanics |
| keywords[15].id | https://openalex.org/keywords/thermodynamics |
| keywords[15].score | 0.07291701436042786 |
| keywords[15].display_name | Thermodynamics |
| keywords[16].id | https://openalex.org/keywords/geometry |
| keywords[16].score | 0.061858028173446655 |
| keywords[16].display_name | Geometry |
| language | en |
| locations[0].id | doi:10.1063/5.0203667 |
| locations[0].is_oa | True |
| locations[0].source.id | https://openalex.org/S77047749 |
| locations[0].source.issn | 0021-9606, 1089-7690, 1520-9032 |
| locations[0].source.type | journal |
| locations[0].source.is_oa | False |
| locations[0].source.issn_l | 0021-9606 |
| locations[0].source.is_core | True |
| locations[0].source.is_in_doaj | False |
| locations[0].source.display_name | The Journal of Chemical Physics |
| locations[0].source.host_organization | https://openalex.org/P4310320257 |
| locations[0].source.host_organization_name | American Institute of Physics |
| locations[0].source.host_organization_lineage | https://openalex.org/P4310320257 |
| locations[0].source.host_organization_lineage_names | American Institute of Physics |
| locations[0].license | cc-by |
| locations[0].pdf_url | https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdf |
| locations[0].version | publishedVersion |
| locations[0].raw_type | journal-article |
| locations[0].license_id | https://openalex.org/licenses/cc-by |
| locations[0].is_accepted | True |
| locations[0].is_published | True |
| locations[0].raw_source_name | The Journal of Chemical Physics |
| locations[0].landing_page_url | https://doi.org/10.1063/5.0203667 |
| locations[1].id | mag:38814011 |
| locations[1].is_oa | False |
| locations[1].source.id | https://openalex.org/S4306505579 |
| locations[1].source.issn | 0211-285X |
| locations[1].source.type | journal |
| locations[1].source.is_oa | False |
| locations[1].source.issn_l | 0211-285X |
| locations[1].source.is_core | False |
| locations[1].source.is_in_doaj | False |
| locations[1].source.display_name | Cambio 16 |
| locations[1].source.host_organization | |
| locations[1].source.host_organization_name | |
| locations[1].license | |
| locations[1].pdf_url | |
| locations[1].version | publishedVersion |
| locations[1].raw_type | |
| locations[1].license_id | |
| locations[1].is_accepted | True |
| locations[1].is_published | True |
| locations[1].raw_source_name | Cambio 16 |
| locations[1].landing_page_url | https://dialnet.unirioja.es/servlet/articulo?codigo=3939434 |
| locations[2].id | pmh:oai:arXiv.org:2402.10195 |
| locations[2].is_oa | True |
| locations[2].source.id | https://openalex.org/S4306400194 |
| locations[2].source.issn | |
| locations[2].source.type | repository |
| locations[2].source.is_oa | True |
| locations[2].source.issn_l | |
| locations[2].source.is_core | False |
| locations[2].source.is_in_doaj | False |
| locations[2].source.display_name | arXiv (Cornell University) |
| locations[2].source.host_organization | https://openalex.org/I205783295 |
| locations[2].source.host_organization_name | Cornell University |
| locations[2].source.host_organization_lineage | https://openalex.org/I205783295 |
| locations[2].license | |
| locations[2].pdf_url | https://arxiv.org/pdf/2402.10195 |
| locations[2].version | submittedVersion |
| locations[2].raw_type | text |
| locations[2].license_id | |
| locations[2].is_accepted | False |
| locations[2].is_published | False |
| locations[2].raw_source_name | |
| locations[2].landing_page_url | http://arxiv.org/abs/2402.10195 |
| indexed_in | arxiv, crossref |
| authorships[0].author.id | https://openalex.org/A5006836275 |
| authorships[0].author.orcid | https://orcid.org/0000-0002-7061-5030 |
| authorships[0].author.display_name | Lewis Hutton |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Hutton, Lewis |
| authorships[0].is_corresponding | False |
| authorships[1].author.id | https://openalex.org/A5062599656 |
| authorships[1].author.orcid | https://orcid.org/0000-0003-1045-7760 |
| authorships[1].author.display_name | Andrés Moreno Carrascosa |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Carrascosa, Andres Moreno |
| authorships[1].is_corresponding | False |
| authorships[2].author.id | https://openalex.org/A5046021030 |
| authorships[2].author.orcid | https://orcid.org/0000-0002-9740-9093 |
| authorships[2].author.display_name | Andrew W. Prentice |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Prentice, Andrew W. |
| authorships[2].is_corresponding | False |
| authorships[3].author.id | https://openalex.org/A5027914686 |
| authorships[3].author.orcid | https://orcid.org/0000-0001-9848-7010 |
| authorships[3].author.display_name | Mats Simmermacher |
| authorships[3].author_position | middle |
| authorships[3].raw_author_name | Simmermacher, Mats |
| authorships[3].is_corresponding | False |
| authorships[4].author.id | https://openalex.org/A5002294203 |
| authorships[4].author.orcid | https://orcid.org/0000-0001-8511-3650 |
| authorships[4].author.display_name | Johan E. Runeson |
| authorships[4].author_position | middle |
| authorships[4].raw_author_name | Runeson, Johan E. |
| authorships[4].is_corresponding | False |
| authorships[5].author.id | https://openalex.org/A5048465219 |
| authorships[5].author.orcid | https://orcid.org/0000-0002-0012-974X |
| authorships[5].author.display_name | Martin J. Paterson |
| authorships[5].author_position | middle |
| authorships[5].raw_author_name | Paterson, Martin J. |
| authorships[5].is_corresponding | False |
| authorships[6].author.id | https://openalex.org/A5052145152 |
| authorships[6].author.orcid | https://orcid.org/0000-0002-3347-8137 |
| authorships[6].author.display_name | Adam Kirrander |
| authorships[6].author_position | last |
| authorships[6].raw_author_name | Kirrander, Adam |
| authorships[6].is_corresponding | False |
| has_content.pdf | True |
| has_content.grobid_xml | False |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdf |
| open_access.oa_status | hybrid |
| open_access.any_repository_has_fulltext | False |
| created_date | 2024-02-18T00:00:00 |
| display_name | Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone |
| has_fulltext | False |
| is_retracted | False |
| updated_date | 2025-11-06T06:51:31.235846 |
| primary_topic.id | https://openalex.org/T10002 |
| primary_topic.field.id | https://openalex.org/fields/31 |
| primary_topic.field.display_name | Physics and Astronomy |
| primary_topic.score | 0.9986000061035156 |
| primary_topic.domain.id | https://openalex.org/domains/3 |
| primary_topic.domain.display_name | Physical Sciences |
| primary_topic.subfield.id | https://openalex.org/subfields/3107 |
| primary_topic.subfield.display_name | Atomic and Molecular Physics, and Optics |
| primary_topic.display_name | Advanced Chemical Physics Studies |
| related_works | https://openalex.org/W1979098288, https://openalex.org/W1978462211, https://openalex.org/W2062644150, https://openalex.org/W2072443679, https://openalex.org/W2089242267, https://openalex.org/W2036285210, https://openalex.org/W2014752707, https://openalex.org/W170212039, https://openalex.org/W1965716681, https://openalex.org/W2035779417 |
| cited_by_count | 10 |
| counts_by_year[0].year | 2025 |
| counts_by_year[0].cited_by_count | 7 |
| counts_by_year[1].year | 2024 |
| counts_by_year[1].cited_by_count | 3 |
| locations_count | 3 |
| best_oa_location.id | doi:10.1063/5.0203667 |
| best_oa_location.is_oa | True |
| best_oa_location.source.id | https://openalex.org/S77047749 |
| best_oa_location.source.issn | 0021-9606, 1089-7690, 1520-9032 |
| best_oa_location.source.type | journal |
| best_oa_location.source.is_oa | False |
| best_oa_location.source.issn_l | 0021-9606 |
| best_oa_location.source.is_core | True |
| best_oa_location.source.is_in_doaj | False |
| best_oa_location.source.display_name | The Journal of Chemical Physics |
| best_oa_location.source.host_organization | https://openalex.org/P4310320257 |
| best_oa_location.source.host_organization_name | American Institute of Physics |
| best_oa_location.source.host_organization_lineage | https://openalex.org/P4310320257 |
| best_oa_location.source.host_organization_lineage_names | American Institute of Physics |
| best_oa_location.license | cc-by |
| best_oa_location.pdf_url | https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdf |
| best_oa_location.version | publishedVersion |
| best_oa_location.raw_type | journal-article |
| best_oa_location.license_id | https://openalex.org/licenses/cc-by |
| best_oa_location.is_accepted | True |
| best_oa_location.is_published | True |
| best_oa_location.raw_source_name | The Journal of Chemical Physics |
| best_oa_location.landing_page_url | https://doi.org/10.1063/5.0203667 |
| primary_location.id | doi:10.1063/5.0203667 |
| primary_location.is_oa | True |
| primary_location.source.id | https://openalex.org/S77047749 |
| primary_location.source.issn | 0021-9606, 1089-7690, 1520-9032 |
| primary_location.source.type | journal |
| primary_location.source.is_oa | False |
| primary_location.source.issn_l | 0021-9606 |
| primary_location.source.is_core | True |
| primary_location.source.is_in_doaj | False |
| primary_location.source.display_name | The Journal of Chemical Physics |
| primary_location.source.host_organization | https://openalex.org/P4310320257 |
| primary_location.source.host_organization_name | American Institute of Physics |
| primary_location.source.host_organization_lineage | https://openalex.org/P4310320257 |
| primary_location.source.host_organization_lineage_names | American Institute of Physics |
| primary_location.license | cc-by |
| primary_location.pdf_url | https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203667/19969876/204307_1_5.0203667.pdf |
| primary_location.version | publishedVersion |
| primary_location.raw_type | journal-article |
| primary_location.license_id | https://openalex.org/licenses/cc-by |
| primary_location.is_accepted | True |
| primary_location.is_published | True |
| primary_location.raw_source_name | The Journal of Chemical Physics |
| primary_location.landing_page_url | https://doi.org/10.1063/5.0203667 |
| publication_date | 2024-05-28 |
| publication_year | 2024 |
| referenced_works | https://openalex.org/W2316238960, https://openalex.org/W2041805846, https://openalex.org/W2089751107, https://openalex.org/W2312536447, https://openalex.org/W2065623081, https://openalex.org/W2053395234, https://openalex.org/W3000346564, https://openalex.org/W2038813578, https://openalex.org/W1975873269, https://openalex.org/W2010927638, https://openalex.org/W2033148562, https://openalex.org/W1975021871, https://openalex.org/W2095972323, https://openalex.org/W2043174793, https://openalex.org/W2078129173, https://openalex.org/W2327345860, https://openalex.org/W2341347079, https://openalex.org/W2012291362, https://openalex.org/W2219038219, https://openalex.org/W1645238502, https://openalex.org/W2864339694, https://openalex.org/W2937798275, https://openalex.org/W4283024994, https://openalex.org/W965729195, https://openalex.org/W2921667772, https://openalex.org/W2971599938, https://openalex.org/W4300979531, https://openalex.org/W3026847731, https://openalex.org/W3022095225, https://openalex.org/W4389462944, https://openalex.org/W4387325820, https://openalex.org/W4386506237, https://openalex.org/W1988996307, https://openalex.org/W2125410420, https://openalex.org/W2008931657, https://openalex.org/W2058465572, https://openalex.org/W2018904807, https://openalex.org/W1541211828, https://openalex.org/W2786827898, https://openalex.org/W1997629722, https://openalex.org/W1993362494, https://openalex.org/W1973194487, https://openalex.org/W1971857158, https://openalex.org/W2013997200, https://openalex.org/W2605674843, https://openalex.org/W2068920655, https://openalex.org/W2003196873, https://openalex.org/W1974349773, https://openalex.org/W2512614778, https://openalex.org/W3008171057, https://openalex.org/W2536803193, https://openalex.org/W2588591043, https://openalex.org/W2780663978, https://openalex.org/W2948407800, https://openalex.org/W3020940193, https://openalex.org/W3177148747, https://openalex.org/W4295781578, https://openalex.org/W4391474863, https://openalex.org/W2078294955, https://openalex.org/W2155579513, https://openalex.org/W2804933479, https://openalex.org/W2066556212, https://openalex.org/W2278084554, https://openalex.org/W2058565544, https://openalex.org/W2127590169, https://openalex.org/W4321367502, https://openalex.org/W4390843445, https://openalex.org/W2616944410, https://openalex.org/W4389469262, https://openalex.org/W2477782031, https://openalex.org/W3107945217, https://openalex.org/W2051032169, https://openalex.org/W2922433238, https://openalex.org/W3010535600, https://openalex.org/W4301393086, https://openalex.org/W2053337631, https://openalex.org/W4240035468, https://openalex.org/W3033513062, https://openalex.org/W4377292669, https://openalex.org/W2040770475, https://openalex.org/W2058764863, https://openalex.org/W2323460674, https://openalex.org/W2755730472, https://openalex.org/W1976076051, https://openalex.org/W2058102081, https://openalex.org/W6892431041, https://openalex.org/W2003914646, https://openalex.org/W2802290512, https://openalex.org/W2620979419, https://openalex.org/W2605710879, https://openalex.org/W4390743735, https://openalex.org/W2035424631, https://openalex.org/W2498153120, https://openalex.org/W2902420468, https://openalex.org/W2209668876, https://openalex.org/W4367668909, https://openalex.org/W2415707633, https://openalex.org/W2805280328, https://openalex.org/W4388485122 |
| referenced_works_count | 99 |
| abstract_inverted_index.a | 108, 119 |
| abstract_inverted_index.CO | 54, 92 |
| abstract_inverted_index.by | 50, 59 |
| abstract_inverted_index.in | 133 |
| abstract_inverted_index.is | 28, 72, 99, 118 |
| abstract_inverted_index.of | 26, 52, 61, 129, 142, 148 |
| abstract_inverted_index.to | 7, 83, 111, 121 |
| abstract_inverted_index.α | 87 |
| abstract_inverted_index.The | 94 |
| abstract_inverted_index.UED | 97, 135 |
| abstract_inverted_index.and | 30, 56, 91, 137 |
| abstract_inverted_index.can | 41 |
| abstract_inverted_index.for | 107, 145 |
| abstract_inverted_index.one | 48 |
| abstract_inverted_index.the | 1, 19, 35, 53, 57, 62, 68, 102, 112, 122, 127, 130, 134, 140, 146 |
| abstract_inverted_index.two | 44, 76 |
| abstract_inverted_index.via | 75 |
| abstract_inverted_index.(S0) | 71 |
| abstract_inverted_index.MASH | 104 |
| abstract_inverted_index.This | 115 |
| abstract_inverted_index.bond | 55 |
| abstract_inverted_index.from | 101 |
| abstract_inverted_index.into | 34, 67 |
| abstract_inverted_index.lead | 82 |
| abstract_inverted_index.main | 131 |
| abstract_inverted_index.n-3s | 36 |
| abstract_inverted_index.that | 81 |
| abstract_inverted_index.then | 73 |
| abstract_inverted_index.with | 14 |
| abstract_inverted_index.(S2), | 39 |
| abstract_inverted_index.(UED) | 25 |
| abstract_inverted_index.After | 32 |
| abstract_inverted_index.MASH) | 11 |
| abstract_inverted_index.S1/S0 | 78 |
| abstract_inverted_index.S2/S1 | 45 |
| abstract_inverted_index.Using | 0 |
| abstract_inverted_index.bond. | 64 |
| abstract_inverted_index.data. | 114 |
| abstract_inverted_index.other | 58 |
| abstract_inverted_index.relax | 42 |
| abstract_inverted_index.state | 38, 70 |
| abstract_inverted_index.three | 84 |
| abstract_inverted_index.which | 117 |
| abstract_inverted_index.work, | 116 |
| abstract_inverted_index.direct | 109 |
| abstract_inverted_index.ground | 69 |
| abstract_inverted_index.method | 12 |
| abstract_inverted_index.signal | 98, 136 |
| abstract_inverted_index.Rydberg | 37 |
| abstract_inverted_index.conical | 46, 79 |
| abstract_inverted_index.hopping | 9 |
| abstract_inverted_index.mapping | 5 |
| abstract_inverted_index.surface | 8 |
| abstract_inverted_index.thereby | 138 |
| abstract_inverted_index.through | 43 |
| abstract_inverted_index.α–CC | 63 |
| abstract_inverted_index.achieved | 74 |
| abstract_inverted_index.allowing | 106 |
| abstract_inverted_index.approach | 6 |
| abstract_inverted_index.combined | 13 |
| abstract_inverted_index.dynamics | 143 |
| abstract_inverted_index.electron | 23 |
| abstract_inverted_index.reaction | 85 |
| abstract_inverted_index.recently | 2 |
| abstract_inverted_index.transfer | 66 |
| abstract_inverted_index.analyzed. | 31 |
| abstract_inverted_index.developed | 3 |
| abstract_inverted_index.gas-phase | 20, 96 |
| abstract_inverted_index.isotropic | 21, 95 |
| abstract_inverted_index.pathways: | 86 |
| abstract_inverted_index.predicted | 29, 100 |
| abstract_inverted_index.structure | 17 |
| abstract_inverted_index.ultrafast | 22, 149 |
| abstract_inverted_index.Subsequent | 65 |
| abstract_inverted_index.additional | 77 |
| abstract_inverted_index.challenge, | 125 |
| abstract_inverted_index.comparison | 110 |
| abstract_inverted_index.electronic | 16 |
| abstract_inverted_index.emphasizes | 139 |
| abstract_inverted_index.excitation | 33 |
| abstract_inverted_index.importance | 141 |
| abstract_inverted_index.multistate | 4, 103 |
| abstract_inverted_index.prediction | 124 |
| abstract_inverted_index.(multistate | 10 |
| abstract_inverted_index.compression | 51 |
| abstract_inverted_index.diffraction | 24 |
| abstract_inverted_index.facilitates | 126 |
| abstract_inverted_index.liberation. | 93 |
| abstract_inverted_index.production, | 90 |
| abstract_inverted_index.simulations | 144 |
| abstract_inverted_index.contribution | 120 |
| abstract_inverted_index.dissociation | 60 |
| abstract_inverted_index.experimental | 113 |
| abstract_inverted_index.experiments. | 150 |
| abstract_inverted_index.simulations, | 105 |
| abstract_inverted_index.calculations, | 18 |
| abstract_inverted_index.characterized | 49 |
| abstract_inverted_index.cyclobutanone | 27, 40, 123 |
| abstract_inverted_index.ethene/ketene | 89 |
| abstract_inverted_index.intersections | 80 |
| abstract_inverted_index.photoproducts | 132 |
| abstract_inverted_index.ring-opening, | 88 |
| abstract_inverted_index.identification | 128 |
| abstract_inverted_index.interpretation | 147 |
| abstract_inverted_index.intersections, | 47 |
| abstract_inverted_index.SA(3)-CASSCF(12,12)/aug-cc-pVDZ | 15 |
| cited_by_percentile_year.max | 99 |
| cited_by_percentile_year.min | 96 |
| countries_distinct_count | 0 |
| institutions_distinct_count | 7 |
| citation_normalized_percentile.value | 0.95053826 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |