Computational chemistry
Listing items with Subject "Computational chemistry"
18 items found
Showing titles from 0 to 18:
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2018 May 7 |
Computational chemistry applied to hydrocarbon functionalization by iron catalysts, oxidation state characterization, and electrides design |
Postils Ribó, Verònica
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2020 January 14 |
Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals |
Roldán Gómez, Steven
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2017 November 17 |
Computational study of nuclear magnetic shielding constants |
Castro Aguilera, Abril Carolina
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2023 March 27 |
Development and application of new methodologies for chemical bonding analysis |
Gimferrer AndrĂ©s, MartĂ
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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
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Development, implementation and application of electronic structural descriptors to the analysis of the chemical bonding, aromaticity and chemical reactivity |
Matito i Gras, Eduard
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2010 October 21 |
Dihydrogen bonds: a study |
Hugas GermĂ , David
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Dihydrogen bonds: a study |
Hugas GermĂ , David
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2021 December 10 |
Enzymatic and bioinspired iron oxidation chemistry: a computational study |
D’Amore, Lorenzo
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2024 May 14 |
Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies |
Escayola Gordils, SĂlvia
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2024 May 20 |
Oriented external electric fields in chemistry: development and application of new methods to simulate molecular response properties and reactivity |
BesalĂş Sala, Pau
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2018 April 20 |
Rhodium-catalysed [2+2+2] cycloaddition reactions for the preparation of highly functionalised cyclic compounds |
CassĂş PonsatĂ, Daniel
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2003 September 30 |
Single and multiple addition to C60. A computational chemistry study |
Cases Amat, Montserrat
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Single and multiple addition to C60. A computational chemistry study |
Cases Amat, Montserrat
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2015 May 29 |
Structure and reactivity of endohedral (metallo)fullerenes |
Garcia BorrĂ s, Marc
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Structure and reactivity of endohedral (metallo)fullerenes |
Garcia BorrĂ s, Marc
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2010 March 26 |
Theoretical studies of the exohedral reactivity of fullerene compounds |
Osuna Oliveras, SĂlvia
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Theoretical studies of the exohedral reactivity of fullerene compounds |
Osuna Oliveras, SĂlvia
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