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doc icon DUGiDocs 2013 Catalytic role of nickel in the decarbonylative addition of phthalimides to alkynes Poater Teixidor, Albert ; Vummaleti, Sai Vikrama Chaitanya ; Cavallo, Luigi
out url icon Recercat Characterization and Reactivity Studies of a Terminal Copper-Nitrene Species Corona Prieto, Teresa ; Ribas, Lídia ; Rovira Coll, Mireia ; Farquhar, Erik R. ; Ribas Salamaña, Xavi ; Ray, Kallol ; Company Casadevall, Anna
doc icon DUGiDocs Characterization and Reactivity Studies of a Terminal Copper-Nitrene Species Corona Prieto, Teresa ; Ribas, Lídia ; Rovira Coll, Mireia ; Farquhar, Erik R. ; Ribas Salamaña, Xavi ; Ray, Kallol ; Company Casadevall, Anna
out url icon Recercat 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
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 15 febrer 2020 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 ; 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.
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 1 gener 2014 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 juliol 2017 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 6 octubre 2016 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 15 febrer 2020 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 30 maig 2008 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 2014 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 29 maig 2008 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
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