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doc icon DUGiDocs 2012 Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
out url icon Recercat Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
out url icon Recercat Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Echegoyen, Luis A. ; Solà i Puig, Miquel
doc icon DUGiDocs 2013 Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel-Hirsch adducts Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Swart, Marcel ; Luis Luis, Josep Maria ; Echegoyen, Luis A. ; Solà i Puig, Miquel
out url icon Recercat An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions Poater i Teixidor, Jordi ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 2012 An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions Poater i Teixidor, Jordi ; Swart, Marcel ; Solà i Puig, Miquel
out url icon Recercat B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, F. Matthias ; Fonseca Guerra, Célia
out url icon Recercat B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, F. Matthias ; Fonseca Guerra, Célia
out url icon Recercat 5 juny 2018 B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, F. Matthias ; Fonseca Guerra, Célia
doc icon DUGiDocs 14 juliol 2014 B-DNA structure and stability: the role of hydrogen bonding, π-π Stacking interactions, twist-angle, and solvation Poater i Teixidor, Jordi ; Swart, Marcel ; Bickelhaupt, F. Matthias ; Fonseca Guerra, Célia
doc icon DUGiDocs 13 agost 2024 A benchmark study of dioxygen complexes based on coupled cluster and density functional theory Swart, Marcel ; Reimann, Marc
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat 5 juny 2018 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
out url icon Recercat 15 febrer 2020 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2013 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, F. Matthias
media icon DUGiMedia 9 maig 2019 Cerimònia d’investidura de doctor honoris causa a Sovan Lek i Evert Jan Baerends Pineda, Jordi ; Solà i Puig, Miquel ; Swart, Marcel ; García-Berthou, Emili ; Salvi, Joaquim ; Lek, Sovan ; Baerends, Evert Jan
out url icon Recercat A change in the oxidation state of iron: Scandium is not innocent Swart, Marcel
doc icon DUGiDocs 2013 A change in the oxidation state of iron: Scandium is not innocent Swart, Marcel
out url icon Recercat Characterization and reactivity of a terminal nickel(III)-oxygen adduct Pirovano, Paolo ; Farquhar, Erik R. ; Swart, Marcel ; Fitzpatrick, Anthony J. ; Morgan, Grace G. ; McDonald, Aidan R.
doc icon DUGiDocs 2015 Characterization and reactivity of a terminal nickel(III)-oxygen adduct Pirovano, Paolo ; Farquhar, Erik R. ; Swart, Marcel ; Fitzpatrick, Anthony J. ; Morgan, Grace G. ; McDonald, Aidan R.
out url icon Recercat Chemical bonding in supermolecular flowers Castro Aguilera, Abril Carolina ; Johansson, Mikael P. ; Merino, Gabriel ; Swart, Marcel
doc icon DUGiDocs 2012 Chemical bonding in supermolecular flowers Castro Aguilera, Abril Carolina ; Johansson, Mikael P. ; Merino, Gabriel ; Swart, Marcel
out url icon Recercat Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vokáčová, Zuzana ; Sychrovský, Vladimír ; Šponer, Judit E. ; Šponer, Jiří ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
doc icon DUGiDocs 24 setembre 2012 Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vokáčová, Zuzana ; Sychrovský, Vladimír ; Šponer, Judit E. ; Šponer, Jiří ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
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