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542 items found

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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2002 A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i Llin脿s, Xavier
out url icon Recercat 2020 February 15 A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i Llin脿s, Xavier
out url icon Recercat Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vok谩膷ov谩, Zuzana ; Sychrovsk媒, Vladim铆r ; 艩poner, Judit E. ; 艩poner, Ji艡铆 ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
doc icon DUGiDocs 2012 September 24 Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vok谩膷ov谩, Zuzana ; Sychrovsk媒, Vladim铆r ; 艩poner, Judit E. ; 艩poner, Ji艡铆 ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
doc icon DUGiDocs 2000 C-H路路路O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, S铆lvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat C-H路路路O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, S铆lvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations Poater Teixidor, Albert ; Correa, Andrea ; Pump, Eva ; Cavallo, Luigi
doc icon DUGiDocs 2014 January 1 Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations Poater Teixidor, Albert ; Correa, Andrea ; Pump, Eva ; Cavallo, Luigi
out url icon Recercat Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Polo Ortiz, Alfonso ; Cavallo, Luigi
doc icon DUGiDocs 2017 July Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Polo Ortiz, Alfonso ; Cavallo, Luigi
doc icon DUGiDocs 2016 October 6 Clinical decision support for screening, diagnosis and assessment of respiratory diseases: chronic obstructive pulmonary disease as a use case Velickovski, Filip
doc icon DUGiDocs 2018 February 23 Cobalt-catalyzed C-H functionalization: from mechanistic studies to synthetic methodologies Planas F脿brega, Oriol
doc icon DUGiDocs 1996 A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Sol脿 i Puig, Miquel ; Mestres i L贸pez, Jordi ; Carb贸-Dorca, Ramon ; Duran i Portas, Miquel
out url icon Recercat A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Sol脿 i Puig, Miquel ; Mestres i L贸pez, Jordi ; Carb贸-Dorca, Ramon ; Duran i Portas, Miquel
out url icon Recercat 2020 February 15 A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Sol脿 i Puig, Miquel ; Mestres i L贸pez, Jordi ; Carb贸-Dorca, Ramon ; Duran i Portas, Miquel
out url icon Recercat Comparing Ru and Fe-catalyzed olefin metathesis Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Pump, Eva ; Cavallo, Luigi
doc icon DUGiDocs 2014 Comparing Ru and Fe-catalyzed olefin metathesis Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Pump, Eva ; Cavallo, Luigi
out url icon Recercat Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: Molecular structure and bonding El Hamdi Lahfid, Majid ; Sol脿 i Puig, Miquel ; Frenking, Gernot ; Poater i Teixidor, Jordi
doc icon DUGiDocs 2013 August 22 Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: Molecular structure and bonding El Hamdi Lahfid, Majid ; Sol脿 i Puig, Miquel ; Frenking, Gernot ; Poater i Teixidor, Jordi
out url icon Recercat A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia Borr脿s, Marc ; Osuna Oliveras, S铆lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Sol脿 i Puig, Miquel
doc icon DUGiDocs 2013 October 25 A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia Borr脿s, Marc ; Osuna Oliveras, S铆lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Sol脿 i Puig, Miquel
out url icon Recercat A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts Poater Teixidor, Albert ; Cavallo, Luigi
out url icon Recercat A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts Poater Teixidor, Albert ; Cavallo, Luigi
out url icon Recercat 2018 June 1 A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts
out url icon Recercat 2018 June 5 A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts Poater Teixidor, Albert ; Cavallo, Luigi
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