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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
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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
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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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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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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.
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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.
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Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations |
Poater Teixidor, Albert
; Correa, Andrea
; Pump, Eva
; Cavallo, Luigi
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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
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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
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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
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6 octubre 2016 |
Clinical decision support for screening, diagnosis and assessment of respiratory diseases: chronic obstructive pulmonary disease as a use case |
Velickovski, Filip
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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
|
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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
|
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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
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Comparing methods for dimensionality reduction when data are density functions |
Delicado, Pedro
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30 maig 2008 |
Comparing methods for dimensionality reduction when data are density functions |
Delicado, Pedro
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Comparing Ru and Fe-catalyzed olefin metathesis |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Pump, Eva
; Cavallo, Luigi
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2014 |
Comparing Ru and Fe-catalyzed olefin metathesis |
Poater Teixidor, Albert
; Vummaleti, Sai Vikrama Chaitanya
; Pump, Eva
; Cavallo, Luigi
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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
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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
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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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22 agost 2013 |
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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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
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25 octubre 2013 |
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
|
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A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts |
Poater Teixidor, Albert
; Cavallo, Luigi
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