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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 Llinàs, 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 Llinàs, 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√°ńćov√°, Zuzana ; Sychrovsk√Ĺ, Vladim√≠r ; ҆poner, Judit E. ; ҆poner, JiŇô√≠ ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
doc icon DUGiDocs Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment Fonville, Judith M. ; Swart, Marcel ; Vok√°ńćov√°, Zuzana ; Sychrovsk√Ĺ, Vladim√≠r ; ҆poner, Judit E. ; ҆poner, JiŇô√≠ ; Hilbers, Cornelis W. ; Bickelhaupt, F. Matthias ; Wijmenga, Sybren S.
doc icon DUGiDocs 2000 C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; 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 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 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 1996 A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Solà i Puig, Miquel ; Mestres i López, Jordi ; Carbó-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 Solà i Puig, Miquel ; Mestres i López, Jordi ; Carbó-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 Solà i Puig, Miquel ; Mestres i López, Jordi ; Carbó-Dorca, Ramon ; Duran i Portas, Miquel
out url icon Recercat Comparing methods for dimensionality reduction when data are density functions Delicado, Pedro
doc icon DUGiDocs 2008 May 30 Comparing methods for dimensionality reduction when data are density functions Delicado, Pedro
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 Comparing Ru and Fe-catalyzed olefin metathesis Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Pump, Eva ; Cavallo, Luigi
out url icon Recercat A comparison of the alr and ilr transformations for kernel density estimation of compositional data Chacón, J.E. ; Martín Fernández, Josep Antoni ; Mateu i Figueras, Glòria
doc icon DUGiDocs 2008 May 29 A comparison of the alr and ilr transformations for kernel density estimation of compositional data Chacón, J.E. ; Martín Fernández, Josep Antoni ; Mateu i Figueras, Glòria
out url icon Recercat Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: Molecular structure and bonding El Hamdi Lahfid, Majid ; Solà i Puig, Miquel ; Frenking, Gernot ; Poater i Teixidor, Jordi
doc icon DUGiDocs Comparison between alkalimetal and group 11 transition metal halide and hydride tetramers: Molecular structure and bonding El Hamdi Lahfid, Majid ; Solà 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 Borràs, Marc ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs A complete guide on the influence of metal clusters in the diels-alder regioselectivity of Ih-C80 endohedral metallofullerenes Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
out url icon Recercat A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts Poater Teixidor, Albert ; Cavallo, Luigi
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