Computational chemistry

Listing items with Subject "Computational chemistry"

18 items found

Showing titles from 0 to 18:

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2024 August 13 A benchmark study of dioxygen complexes based on coupled cluster and density functional theory Swart, Marcel ; Reimann, Marc
doc icon DUGiDocs 2018 May 7 Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design Postils Ribó, Verònica
doc icon DUGiDocs 2020 January 14 Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals Roldán Gómez, Steven
doc icon DUGiDocs 2017 November 17 Computational study of nuclear magnetic shielding constants Castro Aguilera, Abril Carolina
out url icon DUGiDocs 2023 March 27 Development and application of new methodologies for chemical bonding analysis Gimferrer Andrés, Martí
doc icon DUGiDocs 2006 July 7 Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity Matito i Gras, Eduard
out url icon Recercat Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity Matito i Gras, Eduard
doc icon DUGiDocs 2010 October 21 Dihydrogen bonds: a study Hugas Germà, David
out url icon Recercat Dihydrogen bonds: a study Hugas Germà, David
doc icon DUGiDocs 2021 December 10 Enzymatic and bioinspired iron oxidation chemistry: a computational study D’Amore, Lorenzo
doc icon DUGiDocs 2022 June Estudi de l’aromaticitat de reaccions pericícliques que involucren estats de transició de sis membres El Morabit, Saber
doc icon DUGiDocs 2018 April 20 Rhodium-catalysed [2+2+2] cycloaddition reactions for the preparation of highly functionalised cyclic compounds Cassú Ponsatí, Daniel
doc icon DUGiDocs 2003 September 30 Single and multiple addition to C60. A computational chemistry study Cases Amat, Montserrat
out url icon Recercat Single and multiple addition to C60. A computational chemistry study Cases Amat, Montserrat
doc icon DUGiDocs 2015 May 29 Structure and reactivity of endohedral (metallo)fullerenes Garcia Borràs, Marc
out url icon Recercat Structure and reactivity of endohedral (metallo)fullerenes Garcia Borràs, Marc
doc icon DUGiDocs 2010 March 26 Theoretical studies of the exohedral reactivity of fullerene compounds Osuna Oliveras, Sílvia
out url icon Recercat Theoretical studies of the exohedral reactivity of fullerene compounds Osuna Oliveras, Sílvia
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