A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO Article Swipe
Benjamin X. Shi
,
Andrea Zen
,
Venkat Kapil
,
Péter R. Nagy
,
Andreas Grüneis
,
Angelos Michaelides
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2023-h4czl-v2
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.26434/chemrxiv-2023-h4czl-v2
The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage and many more. It is the key quantity where experimental measurements and theoretical calculations meet, with agreement being necessary for reliable predictions of reaction rates and mechanisms. The prototypical molecule-surface system is CO adsorbed on MgO, but despite intense scrutiny from theory and experiment, there is still no consensus on its adsorption energy. In particular, the large cost of accurate many-body methods makes reaching converged theoretical estimates difficult, generating a wide range of values. In this work, we address this challenge, leveraging the latest advances in diffusion Monte Carlo (DMC) and coupled cluster theory [CCSD(T)], to obtain accurate predictions for CO on MgO. These reliable theoretical estimates allow us to evaluate the inconsistencies in published temperature programmed desorption experiments, revealing that they arise from variations in employed pre-exponential factors. Utilizing this insight, we derive new experimental estimates of the (electronic) adsorption energy with a (more) precise pre-exponential factor. As a culmination of all this effort, we are able to reach consensus between multiple theoretical calculations and multiple experiments for the first time. In addition, we show that our recently developed cluster-based CCSD(T) approach provides a low cost route towards achieving accurate adsorption energies. This sets the stage for affordable and reliable theoretical predictions of reaction mechanisms and rates to guide the realization of new catalysts and gas storage materials.
Related Topics
Concepts
Adsorption
Realization (probability)
Computer science
Cluster (spacecraft)
Range (aeronautics)
Statistical physics
Monte Carlo method
Diffusion
Scrutiny
Exponential function
Desorption
Chemistry
Materials science
Physics
Thermodynamics
Physical chemistry
Mathematics
Statistics
Composite material
Programming language
Political science
Mathematical analysis
Law
Metadata
- Type
- preprint
- Language
- en
- Landing Page
- https://doi.org/10.26434/chemrxiv-2023-h4czl-v2
- https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdf
- OA Status
- gold
- Cited By
- 2
- References
- 100
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4386481931
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W4386481931Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.26434/chemrxiv-2023-h4czl-v2Digital Object Identifier
- Title
-
A coming of age for many-body methods: Achieving consensus with experiments for CO on MgOWork title
- Type
-
preprintOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-09-06Full publication date if available
- Authors
-
Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos MichaelidesList of authors in order
- Landing page
-
https://doi.org/10.26434/chemrxiv-2023-h4czl-v2Publisher landing page
- PDF URL
-
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdfDirect link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
-
https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdfDirect OA link when available
- Concepts
-
Adsorption, Realization (probability), Computer science, Cluster (spacecraft), Range (aeronautics), Statistical physics, Monte Carlo method, Diffusion, Scrutiny, Exponential function, Desorption, Chemistry, Materials science, Physics, Thermodynamics, Physical chemistry, Mathematics, Statistics, Composite material, Programming language, Political science, Mathematical analysis, LawTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
2Total citation count in OpenAlex
- Citations by year (recent)
-
2023: 2Per-year citation counts (last 5 years)
- References (count)
-
100Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
Full payload
| id | https://openalex.org/W4386481931 |
|---|---|
| doi | https://doi.org/10.26434/chemrxiv-2023-h4czl-v2 |
| ids.doi | https://doi.org/10.26434/chemrxiv-2023-h4czl-v2 |
| ids.openalex | https://openalex.org/W4386481931 |
| fwci | 0.45997226 |
| type | preprint |
| title | A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO |
| awards[0].id | https://openalex.org/G7884248462 |
| awards[0].funder_id | https://openalex.org/F4320338335 |
| awards[0].display_name | |
| awards[0].funder_award_id | 10107697 |
| awards[0].funder_display_name | H2020 European Research Council |
| biblio.issue | |
| biblio.volume | |
| biblio.last_page | |
| biblio.first_page | |
| 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 | 0.9987000226974487 |
| 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/T12491 |
| topics[1].field.id | https://openalex.org/fields/31 |
| topics[1].field.display_name | Physics and Astronomy |
| topics[1].score | 0.9965999722480774 |
| topics[1].domain.id | https://openalex.org/domains/3 |
| topics[1].domain.display_name | Physical Sciences |
| topics[1].subfield.id | https://openalex.org/subfields/3104 |
| topics[1].subfield.display_name | Condensed Matter Physics |
| topics[1].display_name | Superconductivity in MgB2 and Alloys |
| topics[2].id | https://openalex.org/T10192 |
| topics[2].field.id | https://openalex.org/fields/25 |
| topics[2].field.display_name | Materials Science |
| topics[2].score | 0.996399998664856 |
| topics[2].domain.id | https://openalex.org/domains/3 |
| topics[2].domain.display_name | Physical Sciences |
| topics[2].subfield.id | https://openalex.org/subfields/2505 |
| topics[2].subfield.display_name | Materials Chemistry |
| topics[2].display_name | Catalytic Processes in Materials Science |
| funders[0].id | https://openalex.org/F4320338335 |
| funders[0].ror | https://ror.org/0472cxd90 |
| funders[0].display_name | H2020 European Research Council |
| is_xpac | False |
| apc_list | |
| apc_paid | |
| concepts[0].id | https://openalex.org/C150394285 |
| concepts[0].level | 2 |
| concepts[0].score | 0.5930263996124268 |
| concepts[0].wikidata | https://www.wikidata.org/wiki/Q180254 |
| concepts[0].display_name | Adsorption |
| concepts[1].id | https://openalex.org/C2781089630 |
| concepts[1].level | 2 |
| concepts[1].score | 0.5825248956680298 |
| concepts[1].wikidata | https://www.wikidata.org/wiki/Q21856745 |
| concepts[1].display_name | Realization (probability) |
| concepts[2].id | https://openalex.org/C41008148 |
| concepts[2].level | 0 |
| concepts[2].score | 0.5259138345718384 |
| concepts[2].wikidata | https://www.wikidata.org/wiki/Q21198 |
| concepts[2].display_name | Computer science |
| concepts[3].id | https://openalex.org/C164866538 |
| concepts[3].level | 2 |
| concepts[3].score | 0.5186599493026733 |
| concepts[3].wikidata | https://www.wikidata.org/wiki/Q367351 |
| concepts[3].display_name | Cluster (spacecraft) |
| concepts[4].id | https://openalex.org/C204323151 |
| concepts[4].level | 2 |
| concepts[4].score | 0.5102508068084717 |
| concepts[4].wikidata | https://www.wikidata.org/wiki/Q905424 |
| concepts[4].display_name | Range (aeronautics) |
| concepts[5].id | https://openalex.org/C121864883 |
| concepts[5].level | 1 |
| concepts[5].score | 0.5059718489646912 |
| concepts[5].wikidata | https://www.wikidata.org/wiki/Q677916 |
| concepts[5].display_name | Statistical physics |
| concepts[6].id | https://openalex.org/C19499675 |
| concepts[6].level | 2 |
| concepts[6].score | 0.4618932008743286 |
| concepts[6].wikidata | https://www.wikidata.org/wiki/Q232207 |
| concepts[6].display_name | Monte Carlo method |
| concepts[7].id | https://openalex.org/C69357855 |
| concepts[7].level | 2 |
| concepts[7].score | 0.43442732095718384 |
| concepts[7].wikidata | https://www.wikidata.org/wiki/Q163214 |
| concepts[7].display_name | Diffusion |
| concepts[8].id | https://openalex.org/C2776050585 |
| concepts[8].level | 2 |
| concepts[8].score | 0.4249061942100525 |
| concepts[8].wikidata | https://www.wikidata.org/wiki/Q7439360 |
| concepts[8].display_name | Scrutiny |
| concepts[9].id | https://openalex.org/C151376022 |
| concepts[9].level | 2 |
| concepts[9].score | 0.41785457730293274 |
| concepts[9].wikidata | https://www.wikidata.org/wiki/Q168698 |
| concepts[9].display_name | Exponential function |
| concepts[10].id | https://openalex.org/C162711632 |
| concepts[10].level | 3 |
| concepts[10].score | 0.41137757897377014 |
| concepts[10].wikidata | https://www.wikidata.org/wiki/Q905514 |
| concepts[10].display_name | Desorption |
| concepts[11].id | https://openalex.org/C185592680 |
| concepts[11].level | 0 |
| concepts[11].score | 0.33281293511390686 |
| concepts[11].wikidata | https://www.wikidata.org/wiki/Q2329 |
| concepts[11].display_name | Chemistry |
| concepts[12].id | https://openalex.org/C192562407 |
| concepts[12].level | 0 |
| concepts[12].score | 0.28617042303085327 |
| concepts[12].wikidata | https://www.wikidata.org/wiki/Q228736 |
| concepts[12].display_name | Materials science |
| concepts[13].id | https://openalex.org/C121332964 |
| concepts[13].level | 0 |
| concepts[13].score | 0.2804429531097412 |
| concepts[13].wikidata | https://www.wikidata.org/wiki/Q413 |
| concepts[13].display_name | Physics |
| concepts[14].id | https://openalex.org/C97355855 |
| concepts[14].level | 1 |
| concepts[14].score | 0.2565881609916687 |
| concepts[14].wikidata | https://www.wikidata.org/wiki/Q11473 |
| concepts[14].display_name | Thermodynamics |
| concepts[15].id | https://openalex.org/C147789679 |
| concepts[15].level | 1 |
| concepts[15].score | 0.22265127301216125 |
| concepts[15].wikidata | https://www.wikidata.org/wiki/Q11372 |
| concepts[15].display_name | Physical chemistry |
| concepts[16].id | https://openalex.org/C33923547 |
| concepts[16].level | 0 |
| concepts[16].score | 0.17389512062072754 |
| concepts[16].wikidata | https://www.wikidata.org/wiki/Q395 |
| concepts[16].display_name | Mathematics |
| concepts[17].id | https://openalex.org/C105795698 |
| concepts[17].level | 1 |
| concepts[17].score | 0.08525577187538147 |
| concepts[17].wikidata | https://www.wikidata.org/wiki/Q12483 |
| concepts[17].display_name | Statistics |
| concepts[18].id | https://openalex.org/C159985019 |
| concepts[18].level | 1 |
| concepts[18].score | 0.0 |
| concepts[18].wikidata | https://www.wikidata.org/wiki/Q181790 |
| concepts[18].display_name | Composite material |
| concepts[19].id | https://openalex.org/C199360897 |
| concepts[19].level | 1 |
| concepts[19].score | 0.0 |
| concepts[19].wikidata | https://www.wikidata.org/wiki/Q9143 |
| concepts[19].display_name | Programming language |
| concepts[20].id | https://openalex.org/C17744445 |
| concepts[20].level | 0 |
| concepts[20].score | 0.0 |
| concepts[20].wikidata | https://www.wikidata.org/wiki/Q36442 |
| concepts[20].display_name | Political science |
| concepts[21].id | https://openalex.org/C134306372 |
| concepts[21].level | 1 |
| concepts[21].score | 0.0 |
| concepts[21].wikidata | https://www.wikidata.org/wiki/Q7754 |
| concepts[21].display_name | Mathematical analysis |
| concepts[22].id | https://openalex.org/C199539241 |
| concepts[22].level | 1 |
| concepts[22].score | 0.0 |
| concepts[22].wikidata | https://www.wikidata.org/wiki/Q7748 |
| concepts[22].display_name | Law |
| keywords[0].id | https://openalex.org/keywords/adsorption |
| keywords[0].score | 0.5930263996124268 |
| keywords[0].display_name | Adsorption |
| keywords[1].id | https://openalex.org/keywords/realization |
| keywords[1].score | 0.5825248956680298 |
| keywords[1].display_name | Realization (probability) |
| keywords[2].id | https://openalex.org/keywords/computer-science |
| keywords[2].score | 0.5259138345718384 |
| keywords[2].display_name | Computer science |
| keywords[3].id | https://openalex.org/keywords/cluster |
| keywords[3].score | 0.5186599493026733 |
| keywords[3].display_name | Cluster (spacecraft) |
| keywords[4].id | https://openalex.org/keywords/range |
| keywords[4].score | 0.5102508068084717 |
| keywords[4].display_name | Range (aeronautics) |
| keywords[5].id | https://openalex.org/keywords/statistical-physics |
| keywords[5].score | 0.5059718489646912 |
| keywords[5].display_name | Statistical physics |
| keywords[6].id | https://openalex.org/keywords/monte-carlo-method |
| keywords[6].score | 0.4618932008743286 |
| keywords[6].display_name | Monte Carlo method |
| keywords[7].id | https://openalex.org/keywords/diffusion |
| keywords[7].score | 0.43442732095718384 |
| keywords[7].display_name | Diffusion |
| keywords[8].id | https://openalex.org/keywords/scrutiny |
| keywords[8].score | 0.4249061942100525 |
| keywords[8].display_name | Scrutiny |
| keywords[9].id | https://openalex.org/keywords/exponential-function |
| keywords[9].score | 0.41785457730293274 |
| keywords[9].display_name | Exponential function |
| keywords[10].id | https://openalex.org/keywords/desorption |
| keywords[10].score | 0.41137757897377014 |
| keywords[10].display_name | Desorption |
| keywords[11].id | https://openalex.org/keywords/chemistry |
| keywords[11].score | 0.33281293511390686 |
| keywords[11].display_name | Chemistry |
| keywords[12].id | https://openalex.org/keywords/materials-science |
| keywords[12].score | 0.28617042303085327 |
| keywords[12].display_name | Materials science |
| keywords[13].id | https://openalex.org/keywords/physics |
| keywords[13].score | 0.2804429531097412 |
| keywords[13].display_name | Physics |
| keywords[14].id | https://openalex.org/keywords/thermodynamics |
| keywords[14].score | 0.2565881609916687 |
| keywords[14].display_name | Thermodynamics |
| keywords[15].id | https://openalex.org/keywords/physical-chemistry |
| keywords[15].score | 0.22265127301216125 |
| keywords[15].display_name | Physical chemistry |
| keywords[16].id | https://openalex.org/keywords/mathematics |
| keywords[16].score | 0.17389512062072754 |
| keywords[16].display_name | Mathematics |
| keywords[17].id | https://openalex.org/keywords/statistics |
| keywords[17].score | 0.08525577187538147 |
| keywords[17].display_name | Statistics |
| language | en |
| locations[0].id | doi:10.26434/chemrxiv-2023-h4czl-v2 |
| locations[0].is_oa | True |
| locations[0].source | |
| locations[0].license | cc-by-nc-nd |
| locations[0].pdf_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdf |
| locations[0].version | acceptedVersion |
| locations[0].raw_type | posted-content |
| locations[0].license_id | https://openalex.org/licenses/cc-by-nc-nd |
| locations[0].is_accepted | True |
| locations[0].is_published | False |
| locations[0].raw_source_name | |
| locations[0].landing_page_url | https://doi.org/10.26434/chemrxiv-2023-h4czl-v2 |
| indexed_in | crossref |
| authorships[0].author.id | https://openalex.org/A5045361793 |
| authorships[0].author.orcid | https://orcid.org/0000-0003-3272-0996 |
| authorships[0].author.display_name | Benjamin X. Shi |
| authorships[0].countries | GB |
| authorships[0].affiliations[0].institution_ids | https://openalex.org/I241749 |
| authorships[0].affiliations[0].raw_affiliation_string | University of Cambridge |
| authorships[0].institutions[0].id | https://openalex.org/I241749 |
| authorships[0].institutions[0].ror | https://ror.org/013meh722 |
| authorships[0].institutions[0].type | education |
| authorships[0].institutions[0].lineage | https://openalex.org/I241749 |
| authorships[0].institutions[0].country_code | GB |
| authorships[0].institutions[0].display_name | University of Cambridge |
| authorships[0].author_position | first |
| authorships[0].raw_author_name | Benjamin X. Shi |
| authorships[0].is_corresponding | False |
| authorships[0].raw_affiliation_strings | University of Cambridge |
| authorships[1].author.id | https://openalex.org/A5051203100 |
| authorships[1].author.orcid | https://orcid.org/0000-0002-7648-4078 |
| authorships[1].author.display_name | Andrea Zen |
| authorships[1].countries | IT |
| authorships[1].affiliations[0].institution_ids | https://openalex.org/I71267560 |
| authorships[1].affiliations[0].raw_affiliation_string | University of Naples Federico II |
| authorships[1].institutions[0].id | https://openalex.org/I71267560 |
| authorships[1].institutions[0].ror | https://ror.org/05290cv24 |
| authorships[1].institutions[0].type | education |
| authorships[1].institutions[0].lineage | https://openalex.org/I71267560 |
| authorships[1].institutions[0].country_code | IT |
| authorships[1].institutions[0].display_name | University of Naples Federico II |
| authorships[1].author_position | middle |
| authorships[1].raw_author_name | Andrea Zen |
| authorships[1].is_corresponding | False |
| authorships[1].raw_affiliation_strings | University of Naples Federico II |
| authorships[2].author.id | https://openalex.org/A5009821984 |
| authorships[2].author.orcid | https://orcid.org/0000-0003-0324-2198 |
| authorships[2].author.display_name | Venkat Kapil |
| authorships[2].countries | GB |
| authorships[2].affiliations[0].institution_ids | https://openalex.org/I241749 |
| authorships[2].affiliations[0].raw_affiliation_string | University of Cambridge |
| authorships[2].institutions[0].id | https://openalex.org/I241749 |
| authorships[2].institutions[0].ror | https://ror.org/013meh722 |
| authorships[2].institutions[0].type | education |
| authorships[2].institutions[0].lineage | https://openalex.org/I241749 |
| authorships[2].institutions[0].country_code | GB |
| authorships[2].institutions[0].display_name | University of Cambridge |
| authorships[2].author_position | middle |
| authorships[2].raw_author_name | Venkat Kapil |
| authorships[2].is_corresponding | False |
| authorships[2].raw_affiliation_strings | University of Cambridge |
| authorships[3].author.id | https://openalex.org/A5066613616 |
| authorships[3].author.orcid | https://orcid.org/0000-0001-6692-0879 |
| authorships[3].author.display_name | Péter R. Nagy |
| authorships[3].countries | HU |
| authorships[3].affiliations[0].institution_ids | https://openalex.org/I29770179 |
| authorships[3].affiliations[0].raw_affiliation_string | Budapest University of Technology and Economics |
| authorships[3].institutions[0].id | https://openalex.org/I29770179 |
| authorships[3].institutions[0].ror | https://ror.org/02w42ss30 |
| authorships[3].institutions[0].type | education |
| authorships[3].institutions[0].lineage | https://openalex.org/I29770179 |
| authorships[3].institutions[0].country_code | HU |
| authorships[3].institutions[0].display_name | Budapest University of Technology and Economics |
| authorships[3].author_position | middle |
| authorships[3].raw_author_name | Péter R. Nagy |
| authorships[3].is_corresponding | False |
| authorships[3].raw_affiliation_strings | Budapest University of Technology and Economics |
| authorships[4].author.id | https://openalex.org/A5106426860 |
| authorships[4].author.orcid | https://orcid.org/0000-0002-4984-7785 |
| authorships[4].author.display_name | Andreas Grüneis |
| authorships[4].countries | AT |
| authorships[4].affiliations[0].institution_ids | https://openalex.org/I145847075 |
| authorships[4].affiliations[0].raw_affiliation_string | TU Wien |
| authorships[4].institutions[0].id | https://openalex.org/I145847075 |
| authorships[4].institutions[0].ror | https://ror.org/04d836q62 |
| authorships[4].institutions[0].type | education |
| authorships[4].institutions[0].lineage | https://openalex.org/I145847075 |
| authorships[4].institutions[0].country_code | AT |
| authorships[4].institutions[0].display_name | TU Wien |
| authorships[4].author_position | middle |
| authorships[4].raw_author_name | Andreas Grüneis |
| authorships[4].is_corresponding | False |
| authorships[4].raw_affiliation_strings | TU Wien |
| authorships[5].author.id | https://openalex.org/A5056513432 |
| authorships[5].author.orcid | https://orcid.org/0000-0002-9169-169X |
| authorships[5].author.display_name | Angelos Michaelides |
| authorships[5].countries | GB |
| authorships[5].affiliations[0].institution_ids | https://openalex.org/I241749 |
| authorships[5].affiliations[0].raw_affiliation_string | University of Cambridge |
| authorships[5].institutions[0].id | https://openalex.org/I241749 |
| authorships[5].institutions[0].ror | https://ror.org/013meh722 |
| authorships[5].institutions[0].type | education |
| authorships[5].institutions[0].lineage | https://openalex.org/I241749 |
| authorships[5].institutions[0].country_code | GB |
| authorships[5].institutions[0].display_name | University of Cambridge |
| authorships[5].author_position | last |
| authorships[5].raw_author_name | Angelos Michaelides |
| authorships[5].is_corresponding | False |
| authorships[5].raw_affiliation_strings | University of Cambridge |
| has_content.pdf | True |
| has_content.grobid_xml | True |
| is_paratext | False |
| open_access.is_oa | True |
| open_access.oa_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdf |
| open_access.oa_status | gold |
| open_access.any_repository_has_fulltext | False |
| created_date | 2025-10-10T00:00:00 |
| display_name | A coming of age for many-body methods: Achieving consensus with experiments for CO on MgO |
| has_fulltext | True |
| is_retracted | False |
| updated_date | 2025-11-06T03:46:38.306776 |
| 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 | 0.9987000226974487 |
| 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/W1987888524, https://openalex.org/W2415594679, https://openalex.org/W4400813213, https://openalex.org/W3190981800, https://openalex.org/W2111385166, https://openalex.org/W2119108885, https://openalex.org/W2230884280, https://openalex.org/W2901630044, https://openalex.org/W4323041397, https://openalex.org/W2082427261 |
| cited_by_count | 2 |
| counts_by_year[0].year | 2023 |
| counts_by_year[0].cited_by_count | 2 |
| locations_count | 1 |
| best_oa_location.id | doi:10.26434/chemrxiv-2023-h4czl-v2 |
| best_oa_location.is_oa | True |
| best_oa_location.source | |
| best_oa_location.license | cc-by-nc-nd |
| best_oa_location.pdf_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdf |
| best_oa_location.version | acceptedVersion |
| best_oa_location.raw_type | posted-content |
| best_oa_location.license_id | https://openalex.org/licenses/cc-by-nc-nd |
| best_oa_location.is_accepted | True |
| best_oa_location.is_published | False |
| best_oa_location.raw_source_name | |
| best_oa_location.landing_page_url | https://doi.org/10.26434/chemrxiv-2023-h4czl-v2 |
| primary_location.id | doi:10.26434/chemrxiv-2023-h4czl-v2 |
| primary_location.is_oa | True |
| primary_location.source | |
| primary_location.license | cc-by-nc-nd |
| primary_location.pdf_url | https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/64f7a5643fdae147fa921f18/original/a-coming-of-age-for-many-body-methods-achieving-consensus-with-experiments-for-co-on-mg-o.pdf |
| primary_location.version | acceptedVersion |
| primary_location.raw_type | posted-content |
| primary_location.license_id | https://openalex.org/licenses/cc-by-nc-nd |
| primary_location.is_accepted | True |
| primary_location.is_published | False |
| primary_location.raw_source_name | |
| primary_location.landing_page_url | https://doi.org/10.26434/chemrxiv-2023-h4czl-v2 |
| publication_date | 2023-09-06 |
| publication_year | 2023 |
| referenced_works | https://openalex.org/W4386481931, https://openalex.org/W3008495456, https://openalex.org/W6600341180, https://openalex.org/W6966854503, https://openalex.org/W2026667414, https://openalex.org/W3016854165, https://openalex.org/W1966341562, https://openalex.org/W2509773459, https://openalex.org/W4292996420, https://openalex.org/W2322471691, https://openalex.org/W4249710274, https://openalex.org/W3122592824, https://openalex.org/W2910222073, https://openalex.org/W2093301091, https://openalex.org/W2788569316, https://openalex.org/W2782910935, https://openalex.org/W2326180239, https://openalex.org/W4307500303, https://openalex.org/W2775561819, https://openalex.org/W2782113496, https://openalex.org/W2582560477, https://openalex.org/W2947517642, https://openalex.org/W2019073626, https://openalex.org/W3104526033, https://openalex.org/W2948189329, https://openalex.org/W2005874147, https://openalex.org/W2621161140, https://openalex.org/W2058452634, https://openalex.org/W2048050767, https://openalex.org/W2989999252, https://openalex.org/W2315584695, https://openalex.org/W2272205334, https://openalex.org/W2113060088, https://openalex.org/W3104829566, https://openalex.org/W2336270984, https://openalex.org/W2092930273, https://openalex.org/W4292311325, https://openalex.org/W3121349847, https://openalex.org/W3133517243, https://openalex.org/W2901336416, https://openalex.org/W2996355737, https://openalex.org/W2813651344, https://openalex.org/W4292284002, https://openalex.org/W2321930966, https://openalex.org/W4309825780, https://openalex.org/W4389901816, https://openalex.org/W2053634883, https://openalex.org/W2547113716, https://openalex.org/W3113496643, https://openalex.org/W2031259046, https://openalex.org/W2938746810, https://openalex.org/W4309193089, https://openalex.org/W2581316022, https://openalex.org/W2148941593, https://openalex.org/W2754419863, https://openalex.org/W2018674598, https://openalex.org/W1967344963, https://openalex.org/W2968406915, https://openalex.org/W4251725477, https://openalex.org/W1969627970, https://openalex.org/W4286560855, https://openalex.org/W2155600638, https://openalex.org/W2100716186, https://openalex.org/W1982595063, https://openalex.org/W1965467985, https://openalex.org/W2810062942, https://openalex.org/W3104808876, https://openalex.org/W3174268617, https://openalex.org/W2316767583, https://openalex.org/W3009529000, https://openalex.org/W3106256124, https://openalex.org/W2617243879, https://openalex.org/W2907433457, https://openalex.org/W2790991176, https://openalex.org/W2234552091, https://openalex.org/W1963565037, https://openalex.org/W2171257315, https://openalex.org/W2009088890, https://openalex.org/W4200020986, https://openalex.org/W3120933359, https://openalex.org/W3017300942, https://openalex.org/W2540447727, https://openalex.org/W755192090, https://openalex.org/W2970397043, https://openalex.org/W2405070121, https://openalex.org/W1991149034, https://openalex.org/W2078511427, https://openalex.org/W2625340301, https://openalex.org/W4221045050, https://openalex.org/W4319457850, https://openalex.org/W3014041610, https://openalex.org/W2098614082, https://openalex.org/W2072808339, https://openalex.org/W2955422920, https://openalex.org/W2530469015, https://openalex.org/W2047154014, https://openalex.org/W2990752114, https://openalex.org/W2061686925, https://openalex.org/W3098787547, https://openalex.org/W3207764966 |
| referenced_works_count | 100 |
| abstract_inverted_index.a | 4, 10, 13, 92, 166, 172, 207 |
| abstract_inverted_index.As | 171 |
| abstract_inverted_index.CO | 55, 123 |
| abstract_inverted_index.In | 76, 97, 195 |
| abstract_inverted_index.It | 26 |
| abstract_inverted_index.in | 108, 136, 148 |
| abstract_inverted_index.is | 27, 54, 68 |
| abstract_inverted_index.no | 70 |
| abstract_inverted_index.of | 3, 9, 16, 45, 81, 95, 160, 174, 226, 235 |
| abstract_inverted_index.on | 57, 72, 124 |
| abstract_inverted_index.to | 118, 132, 181, 231 |
| abstract_inverted_index.us | 131 |
| abstract_inverted_index.we | 100, 155, 178, 197 |
| abstract_inverted_index.The | 0, 50 |
| abstract_inverted_index.all | 175 |
| abstract_inverted_index.and | 23, 34, 48, 65, 113, 188, 222, 229, 238 |
| abstract_inverted_index.are | 179 |
| abstract_inverted_index.but | 59 |
| abstract_inverted_index.for | 42, 122, 191, 220 |
| abstract_inverted_index.gas | 21, 239 |
| abstract_inverted_index.its | 73 |
| abstract_inverted_index.key | 29 |
| abstract_inverted_index.low | 208 |
| abstract_inverted_index.new | 157, 236 |
| abstract_inverted_index.our | 200 |
| abstract_inverted_index.the | 7, 28, 78, 105, 134, 161, 192, 218, 233 |
| abstract_inverted_index.MgO, | 58 |
| abstract_inverted_index.MgO. | 125 |
| abstract_inverted_index.This | 216 |
| abstract_inverted_index.able | 180 |
| abstract_inverted_index.cost | 80, 209 |
| abstract_inverted_index.from | 63, 146 |
| abstract_inverted_index.many | 24 |
| abstract_inverted_index.onto | 6 |
| abstract_inverted_index.sets | 217 |
| abstract_inverted_index.show | 198 |
| abstract_inverted_index.that | 143, 199 |
| abstract_inverted_index.they | 144 |
| abstract_inverted_index.this | 98, 102, 153, 176 |
| abstract_inverted_index.wide | 14, 93 |
| abstract_inverted_index.with | 38, 165 |
| abstract_inverted_index.(DMC) | 112 |
| abstract_inverted_index.Carlo | 111 |
| abstract_inverted_index.Monte | 110 |
| abstract_inverted_index.These | 126 |
| abstract_inverted_index.allow | 130 |
| abstract_inverted_index.arise | 145 |
| abstract_inverted_index.array | 15 |
| abstract_inverted_index.being | 40 |
| abstract_inverted_index.first | 193 |
| abstract_inverted_index.guide | 232 |
| abstract_inverted_index.large | 79 |
| abstract_inverted_index.makes | 85 |
| abstract_inverted_index.meet, | 37 |
| abstract_inverted_index.more. | 25 |
| abstract_inverted_index.range | 94 |
| abstract_inverted_index.rates | 47, 230 |
| abstract_inverted_index.reach | 182 |
| abstract_inverted_index.route | 210 |
| abstract_inverted_index.stage | 219 |
| abstract_inverted_index.still | 69 |
| abstract_inverted_index.there | 67 |
| abstract_inverted_index.time. | 194 |
| abstract_inverted_index.where | 31 |
| abstract_inverted_index.work, | 99 |
| abstract_inverted_index.(more) | 167 |
| abstract_inverted_index.derive | 156 |
| abstract_inverted_index.energy | 2, 164 |
| abstract_inverted_index.latest | 106 |
| abstract_inverted_index.obtain | 119 |
| abstract_inverted_index.system | 53 |
| abstract_inverted_index.theory | 64, 116 |
| abstract_inverted_index.CCSD(T) | 204 |
| abstract_inverted_index.address | 101 |
| abstract_inverted_index.between | 184 |
| abstract_inverted_index.cluster | 115 |
| abstract_inverted_index.coupled | 114 |
| abstract_inverted_index.despite | 60 |
| abstract_inverted_index.effort, | 177 |
| abstract_inverted_index.energy. | 75 |
| abstract_inverted_index.factor. | 170 |
| abstract_inverted_index.intense | 61 |
| abstract_inverted_index.methods | 84 |
| abstract_inverted_index.precise | 168 |
| abstract_inverted_index.storage | 22, 240 |
| abstract_inverted_index.surface | 8 |
| abstract_inverted_index.towards | 211 |
| abstract_inverted_index.values. | 96 |
| abstract_inverted_index.accurate | 82, 120, 213 |
| abstract_inverted_index.adsorbed | 56 |
| abstract_inverted_index.advances | 107 |
| abstract_inverted_index.approach | 205 |
| abstract_inverted_index.employed | 149 |
| abstract_inverted_index.evaluate | 133 |
| abstract_inverted_index.factors. | 151 |
| abstract_inverted_index.insight, | 154 |
| abstract_inverted_index.material | 11 |
| abstract_inverted_index.molecule | 5 |
| abstract_inverted_index.multiple | 185, 189 |
| abstract_inverted_index.provides | 206 |
| abstract_inverted_index.quantity | 30 |
| abstract_inverted_index.reaching | 86 |
| abstract_inverted_index.reaction | 46, 227 |
| abstract_inverted_index.recently | 201 |
| abstract_inverted_index.reliable | 43, 127, 223 |
| abstract_inverted_index.scrutiny | 62 |
| abstract_inverted_index.spanning | 18 |
| abstract_inverted_index.Utilizing | 152 |
| abstract_inverted_index.achieving | 212 |
| abstract_inverted_index.addition, | 196 |
| abstract_inverted_index.agreement | 39 |
| abstract_inverted_index.catalysts | 237 |
| abstract_inverted_index.consensus | 71, 183 |
| abstract_inverted_index.converged | 87 |
| abstract_inverted_index.developed | 202 |
| abstract_inverted_index.diffusion | 109 |
| abstract_inverted_index.energies. | 215 |
| abstract_inverted_index.estimates | 89, 129, 159 |
| abstract_inverted_index.many-body | 83 |
| abstract_inverted_index.necessary | 41 |
| abstract_inverted_index.published | 137 |
| abstract_inverted_index.revealing | 142 |
| abstract_inverted_index.underpins | 12 |
| abstract_inverted_index.[CCSD(T)], | 117 |
| abstract_inverted_index.adsorption | 1, 74, 163, 214 |
| abstract_inverted_index.affordable | 221 |
| abstract_inverted_index.catalysis, | 20 |
| abstract_inverted_index.challenge, | 103 |
| abstract_inverted_index.desorption | 140 |
| abstract_inverted_index.difficult, | 90 |
| abstract_inverted_index.generating | 91 |
| abstract_inverted_index.leveraging | 104 |
| abstract_inverted_index.materials. | 241 |
| abstract_inverted_index.mechanisms | 228 |
| abstract_inverted_index.programmed | 139 |
| abstract_inverted_index.variations | 147 |
| abstract_inverted_index.culmination | 173 |
| abstract_inverted_index.experiment, | 66 |
| abstract_inverted_index.experiments | 190 |
| abstract_inverted_index.mechanisms. | 49 |
| abstract_inverted_index.particular, | 77 |
| abstract_inverted_index.predictions | 44, 121, 225 |
| abstract_inverted_index.realization | 234 |
| abstract_inverted_index.temperature | 138 |
| abstract_inverted_index.theoretical | 35, 88, 128, 186, 224 |
| abstract_inverted_index.(electronic) | 162 |
| abstract_inverted_index.calculations | 36, 187 |
| abstract_inverted_index.experimental | 32, 158 |
| abstract_inverted_index.experiments, | 141 |
| abstract_inverted_index.measurements | 33 |
| abstract_inverted_index.prototypical | 51 |
| abstract_inverted_index.applications, | 17 |
| abstract_inverted_index.cluster-based | 203 |
| abstract_inverted_index.heterogeneous | 19 |
| abstract_inverted_index.inconsistencies | 135 |
| abstract_inverted_index.pre-exponential | 150, 169 |
| abstract_inverted_index.molecule-surface | 52 |
| cited_by_percentile_year.max | 96 |
| cited_by_percentile_year.min | 94 |
| countries_distinct_count | 4 |
| institutions_distinct_count | 6 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/7 |
| sustainable_development_goals[0].score | 0.7099999785423279 |
| sustainable_development_goals[0].display_name | Affordable and clean energy |
| citation_normalized_percentile.value | 0.6619062 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |