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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
|---|---|---|---|
| 1 |
![Modern quantum chemistry with [Open]Molcas](../images/pixel.png){kind=tracking}
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Modern quantum chemistry with [Open]MolcasThe Journal of chemical physics, 2020-06, Vol.152 (21), p.214117-214117 [Peer Reviewed Journal]Author(s) ;2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). ;info:eu-repo/semantics/openAccess ;Attribution ;ISSN: 0021-9606 ;ISSN: 1089-7690 ;EISSN: 1089-7690 ;DOI: 10.1063/5.0004835 ;CODEN: JCPSA6Full text available |
| 2 |
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials sciencePhysical chemistry chemical physics : PCCP, 2022-12, Vol.24 (47), p.28700-28781 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;EISSN: 1463-9084 ;DOI: 10.1039/d2cp02827aDigital Resources/Online E-Resources |
| 3 |
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The Grignard Reaction − Unraveling a Chemical PuzzleJournal of the American Chemical Society, 2020-02 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 0002-7863 ;EISSN: 1520-5126 ;DOI: 10.1021/jacs.9b11829Digital Resources/Online E-Resources |
| 4 |
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Mechanism of Alkyne Hydroarylation Catalyzed by (P,C)-Cyclometalated Au(III) ComplexesJournal of the American Chemical Society, 2022-12, Vol.144 (49), p.22722-22733 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 0002-7863 ;EISSN: 1520-5126 ;DOI: 10.1021/jacs.2c10737Digital Resources/Online E-Resources |
| 5 |
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Energetics of key Au(iii)-substrate adducts relevant to catalytic hydroarylation of alkynesDalton transactions : an international journal of inorganic chemistry, 2023-10, Vol.52 (38), p.13528-13536 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1477-9226 ;EISSN: 1477-9234 ;DOI: 10.1039/d3dt02393aDigital Resources/Online E-Resources |
| 6 |
Material Type: Article
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Self-Consistent Field Methods for Excited States in Strong Magnetic Fields: A Comparison between Energy-and Variance-Based ApproachesJournal of chemical theory and computation, 2021-09 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 1549-9618 ;EISSN: 1549-9626 ;DOI: 10.1021/acs.jctc.1c00236Digital Resources/Online E-Resources |
| 7 |
Material Type: Article
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σ-Cyclopropyl to π-Allyl Rearrangement at AuIIIAngewandte Chemie (International ed.), 2023-08, Vol.62 (31) [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1433-7851 ;EISSN: 1521-3773 ;DOI: 10.1002/anie.202305280Digital Resources/Online E-Resources |
| 8 |
Material Type: Article
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Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift TensorsACS central science, 2017-07, Vol.3 (7), p.759-768Copyright © 2017 American Chemical Society ;info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;Copyright © 2017 American Chemical Society 2017 American Chemical Society ;ISSN: 2374-7943 ;ISSN: 2374-7951 ;EISSN: 2374-7951 ;DOI: 10.1021/acscentsci.7b00174 ;PMID: 28776018Full text available |
| 9 |
Material Type: Article
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Optimizing Molecular Geometries in Strong Magnetic FieldsJournal of chemical theory and computation, 2021-04 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 1549-9618 ;EISSN: 1549-9626 ;DOI: 10.1021/acs.jctc.0c01297Digital Resources/Online E-Resources |
| 10 |
Material Type: Article
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A theoretical and experimental benchmark study of core-excited states in nitrogenThe Journal of chemical physics, 2018-02, Vol.148 (6), p.064106-064106 [Peer Reviewed Journal]Author(s) ;info:eu-repo/semantics/openAccess ;ISSN: 0021-9606 ;EISSN: 1089-7690 ;DOI: 10.1063/1.5011148 ;PMID: 29448773 ;CODEN: JCPSA6Full text available |
| 11 |
Material Type: Article
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Time-Dependent Coupled-Cluster TheoryWiley interdisciplinary reviews. Computational molecular science, 2023-09 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 1759-0876 ;EISSN: 1759-0884 ;DOI: 10.1002/wcms.1666Digital Resources/Online E-Resources |
| 12 |
Material Type: Article
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Condensed Supramolecular Helices: The Twisted Sisters of DNAAngewandte Chemie (International ed.), 2022-01, Vol.61 (4) [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 1433-7851 ;ISSN: 1521-3773 ;EISSN: 1521-3773 ;DOI: 10.1002/anie.202113279Digital Resources/Online E-Resources |
| 13 |
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Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediatesChemical science (Cambridge), 2020-05, Vol.11 (19), p.543-551 [Peer Reviewed Journal]Copyright Royal Society of Chemistry 2020 ;info:eu-repo/semantics/openAccess ;Attribution ;This journal is © The Royal Society of Chemistry 2020 The Royal Society of Chemistry ;ISSN: 2041-6520 ;EISSN: 2041-6539 ;DOI: 10.1039/d0sc00997k ;PMID: 34122961Full text available |
| 14 |
Material Type: Article
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Tracking Structural Deactivation of H-Ferrierite Zeolite Catalyst During MTH with XRDTopics in catalysis, 2023-10, Vol.66 (17-18), p.1418-1426 [Peer Reviewed Journal]The Author(s) 2023 ;info:eu-repo/semantics/openAccess ;ISSN: 1022-5528 ;EISSN: 1572-9028 ;DOI: 10.1007/s11244-023-01780-0Digital Resources/Online E-Resources |
| 15 |
Material Type: Article
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A Highly Active and Reusable Multicomponent high Entropy Metal Oxide Catalyst for Nitroarenes HydrogenationTopics in catalysis, 2024-03, Vol.67 (5-8), p.572-581 [Peer Reviewed Journal]The Author(s) 2023. corrected publication 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. ;info:eu-repo/semantics/openAccess ;ISSN: 1022-5528 ;EISSN: 1572-9028 ;DOI: 10.1007/s11244-023-01846-zDigital Resources/Online E-Resources |
| 16 |
Material Type: Article
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The reaction of organic peroxy radicals with unsaturated compounds controlled by a non-epoxide pathway under atmospheric conditionsPhysical chemistry chemical physics : PCCP, 2023, Vol.25 (11), p.7772-7782 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1463-9076 ;ISSN: 1463-9084 ;EISSN: 1463-9084 ;DOI: 10.1039/d2cp05166dDigital Resources/Online E-Resources |
| 17 |
Material Type: Article
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Interactions in Aqueous Mixtures of Cationic Hydroxyethyl Cellulose and Different Anionic Bile SaltsJournal of agricultural and food chemistry, 2023-03, Vol.71 (8), p.3732 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 0021-8561 ;EISSN: 1520-5118 ;DOI: 10.1021/acs.jafc.3c00076Digital Resources/Online E-Resources |
| 18 |
Material Type: Article
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Diffusion-Driven Frictional Aging in Silicon CarbideTribology letters, 2023-09, Vol.71 (3) [Peer Reviewed Journal]The Author(s) 2023 ;info:eu-repo/semantics/openAccess ;ISSN: 1023-8883 ;EISSN: 1573-2711 ;DOI: 10.1007/s11249-023-01762-zDigital Resources/Online E-Resources |
| 19 |
Material Type: Article
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Calculating excitation energies by extrapolation along adiabatic connectionsPhysical review. A, Atomic, molecular, and optical physics, 2015-03, Vol.91 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;Distributed under a Creative Commons Attribution 4.0 International License ;ISSN: 1050-2947 ;EISSN: 1094-1622 ;DOI: 10.1103/PhysRevA.91.032519Digital Resources/Online E-Resources |
| 20 |
Material Type: Article
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Effect of temperature on the association behavior in aqueous mixtures of an oppositely charged amphiphilic block copolymer and bile saltPolymer (Guilford), 2020-10, Vol.206 [Peer Reviewed Journal]info:eu-repo/semantics/openAccess ;ISSN: 0032-3861 ;EISSN: 1873-2291 ;DOI: 10.1016/j.polymer.2020.122871Digital Resources/Online E-Resources |
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