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Oriana Brea - Publications

Affiliations: 
Stockholm University, Stockholm, Stockholms län, Sweden 
Area:
Computational Chemistry
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25 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Rahman FU, Wang R, Zhang HB, Brea O, Himo F, Rebek J, Yu Y. Binding and Assembly of a Benzotriazole Cavitand in Water. Angewandte Chemie (International Ed. in English). PMID 35488890 DOI: 10.1002/anie.202205534  0.501
2021 Guan HW, Zhu YJ, Peters J, Brea O, Himo F, Rebek J, Yu Y. Recognition of hydrophilic molecules in deep cavitand hosts with water-mediated hydrogen bonds. Chemical Communications (Cambridge, England). PMID 34312642 DOI: 10.1039/d1cc02505h  0.544
2020 Brea O, Szabo KJ, Himo F. Mechanisms of Formation and Rearrangement of Benziodoxole-Based CF and SCF Transfer Reagents. The Journal of Organic Chemistry. PMID 33201704 DOI: 10.1021/acs.joc.0c02306  0.484
2019 Brea O, Daver H, Rebek J, Himo F. Modeling Decomposition of N-Nitrosoamides in a Self-Assembled Capsule. The Journal of Organic Chemistry. PMID 31062978 DOI: 10.1021/Acs.Joc.9B01034  0.539
2019 Montero-Campillo MM, Brea O, Mó O, Alkorta I, Elguero J, Yáñez M. Modulating the intrinsic reactivity of molecules through non-covalent interactions. Physical Chemistry Chemical Physics : Pccp. PMID 30657504 DOI: 10.1039/C8Cp06908E  0.528
2019 Brea O, Daver H, Rebek J, Himo F. Mechanism(s) of thermal decomposition of N-Nitrosoamides: A density functional theory study Tetrahedron. 75: 929-935. DOI: 10.1016/J.Tet.2018.12.054  0.537
2019 Montero-Campillo MM, Brea O, Mó O, Alkorta I, Elguero J, Yáñez M. Gas-phase reactivity tuned through the interaction with alkaline-earth derivatives Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2424-3  0.553
2018 Brea O, Corral I. Super Strong Be-Be Bonds: Theoretical Insight into the Electronic Structure of Be-Be Complexes with Radical Ligands. The Journal of Physical Chemistry. A. 122: 2258-2265. PMID 29373026 DOI: 10.1021/Acs.Jpca.7B11758  0.338
2017 Brea O, Mó O, Yáñez M, Montero-Campillo MM, Alkorta I, Elguero J. Are beryllium-containing biphenyl derivatives efficient anion sponges? Journal of Molecular Modeling. 24: 16. PMID 29256024 DOI: 10.1007/S00894-017-3551-1  0.48
2016 Brea O, Corral Perez I, Mo O, Yañez M, Alkorta I, Elguero J. Beryllium-based Anion sponges. Close relatives of proton sponges. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27768240 DOI: 10.1002/Chem.201604325  0.53
2016 Brea O, Mó O, Yáñez M, Alkorta I, Elguero J. On the existence of intramolecular one-electron Be-Be bonds. Chemical Communications (Cambridge, England). PMID 27398934 DOI: 10.1039/C6Cc04350J  0.539
2016 Brea O, Alkorta I, Mó O, Yáñez M, Elguero J, Corral I. Exergonic and Spontaneous Production of Radicals through Beryllium Bonds. Angewandte Chemie (International Ed. in English). PMID 27308835 DOI: 10.1002/Anie.201603690  0.52
2016 Brea O, El Khatib M, Bendazzoli GL, Evangelisti S, Leininger T, Angeli C. The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules. The Journal of Physical Chemistry. A. PMID 27014834 DOI: 10.1021/Acs.Jpca.6B01043  0.742
2016 Brea O, Corral I, Mó O, Yáñez M, Alkorta I, Elguero J. Inside Cover: Beryllium-Based Anion Sponges: Close Relatives of Proton Sponges (Chem. Eur. J. 51/2016) Chemistry - a European Journal. 22: 18270-18270. DOI: 10.1002/Chem.201605197  0.499
2015 Brea O, Mó O, Yáñez M. Ga(+) Basicity and Affinity Scales Based on High-Level Ab Initio Calculations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 3206-13. PMID 26269224 DOI: 10.1002/Cphc.201500574  0.51
2015 Brea O, Mó O, Yáñez M, Alkorta I, Elguero J. Creating σ-holes through the formation of beryllium bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 12676-82. PMID 26212472 DOI: 10.1002/Chem.201500981  0.543
2015 Brea O, Yáñez M, Mó O, Lamsabhi AM. Why Is the Spontaneous Deprotonation of [Cu(uracil)2](2+) Complexes Accompanied by Enolization of the System? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2375-82. PMID 26097145 DOI: 10.1002/Cphc.201500262  0.493
2015 El Khatib M, Brea O, Fertitta E, Bendazzoli GL, Evangelisti S, Leininger T. Publisher's Note: "The total position-spread tensor: Spin partition" [J. Chem. Phys. 142, 094113 (2015)]. The Journal of Chemical Physics. 142: 129902. PMID 25833614 DOI: 10.1063/1.4916357  0.713
2015 El Khatib M, Brea O, Fertitta E, Bendazzoli GL, Evangelisti S, Leininger T. The total position-spread tensor: spin partition. The Journal of Chemical Physics. 142: 094113. PMID 25747067 DOI: 10.1063/1.4913734  0.736
2015 El Khatib M, Brea O, Fertitta E, Bendazzoli GL, Evangelisti S, Leininger T, Paulus B. Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor Theoretical Chemistry Accounts. 134. DOI: 10.1007/S00214-015-1625-7  0.7
2015 Brea O, Yáñez M, Mó O, Lamsabhi AM. Inside Cover: Why Is the Spontaneous Deprotonation of [Cu(uracil)2]2+Complexes Accompanied by Enolization of the System? (ChemPhysChem 11/2015) Chemphyschem. 16: 2270-2270. DOI: 10.1002/Cphc.201590058  0.429
2013 Brea O, El Khatib M, Angeli C, Bendazzoli GL, Evangelisti S, Leininger T. Behavior of the Position-Spread Tensor in Diatomic Systems. Journal of Chemical Theory and Computation. 9: 5286-95. PMID 26592266 DOI: 10.1021/Ct400453B  0.713
2013 Brea O, Yáñez M, Mó O, Lamsabhi AM. On the stability of [(uracil)2-Cu]2+ complexes in the gas phase. Different pathways for the formation of [(uracil-H)(uracil)-Cu]+ monocations. Organic & Biomolecular Chemistry. 11: 3862-70. PMID 23652828 DOI: 10.1039/C3Ob40450A  0.466
2013 Brea O, El Khatib M, Angeli C, Bendazzoli GL, Evangelisti S, Leininger T. Behavior of the position-spread tensor in diatomic systems Journal of Chemical Theory and Computation. 9: 5286-5295. DOI: 10.1021/ct400453b  0.534
2011 Brea O, Loroño M, Marquez E, Mora JR, Cordova T, Chuchani G. Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides International Journal of Quantum Chemistry. 112: 2504-2514. DOI: 10.1002/Qua.23244  0.308
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