Density functionals

Llistar Títols per Matèria "Density functionals"

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doc icon DUGiDocs 2004 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, Friedrich Matthias
out url icon Recercat Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 28 agost 2014 The activation mechanism of Fe-based olefin metathesis catalysts Poater Teixidor, Albert ; Pump, Eva ; Vummaleti, Sai Vikrama Chaitanya ; Cavallo, Luigi
doc icon DUGiDocs 2011 All-metal aromatic clusters M4 2- (M = B, Al, and Ga). Are π-electrons distortive or not? Poater i Teixidor, Jordi ; Feixas Geronès, Ferran ; Bickelhaupt, Friedrich Matthias ; Solà i Puig, Miquel
doc icon DUGiDocs 9 setembre 2013 Analysis of the relative stabilities of ortho, meta, and para MClY(XC 4H4)(PH3)2 heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO) El Hamdi Lahfid, Majid ; El Bakouri, Ouissam ; Salvador Sedano, Pedro ; Abdelouahid, Ben Ali ; El Begrani, Mohamed Soussi ; Poater i Teixidor, Jordi ; Solà i Puig, Miquel
doc icon DUGiDocs 2002 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2014 Aromaticity and Magnetic Properties of 1-and 2-Indenones and Their Aza Derivatives Poater i Teixidor, Jordi ; Solà i Puig, Miquel ; Alkorta, Ibon ; Elguero, Jose
doc icon DUGiDocs 2014 Aryl-copper(III)-acetylides as key intermediates in Csp2-C sp model couplings under mild conditions Rovira Coll, Mireia ; Font Molins, Marc ; Acuña-Parés, Ferran ; Parella Coll, Teodor ; Luis Luis, Josep Maria ; Lloret Fillol, Julio ; Ribas Salamaña, Xavi
doc icon DUGiDocs juny 2014 Bayes hilbert spaces Van den Boogaart, Karl Gerald ; Egozcue, Juan José ; Pawlowsky-Glahn, Vera
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, Friedrich 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, Friedrich Matthias ; Fonseca Guerra, Célia
doc icon DUGiDocs 2013 Benchmark calculations of metal carbonyl cations: Relativistic vs. electron correlation effects Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Styszyński, Jacek
doc icon DUGiDocs 2014 Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
out url icon Recercat Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
out url icon Recercat Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 2013 Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H-+CH4 -> CH4+H- Swart, Marcel ; Bickelhaupt, Friedrich Matthias
doc icon DUGiDocs 23 desembre 2013 Bifunctional (cyclopentadienone)iron-tricarbonyl complexes: Synthesis, computational studies and application in reductive amination Moulin, Solenne ; Dentel, Hélène ; Pagnoux-Ozherelyeva, Anastassiya ; Gaillard, Sylvain ; Poater Teixidor, Albert ; Cavallo, Luigi ; Lohier, Jean François ; Renaud, Jean Luc
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
doc icon DUGiDocs 2 novembre 2016 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 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 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 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, Friedrich 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.
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