Funcional de densitat, Teoria del

Llistar Títols per Matèria "Funcional de densitat, Teoria del"

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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, F. 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, F. 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
out url icon Recercat 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
out url icon Recercat 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, F. 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
out url icon Recercat 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
out url icon Recercat 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
out url icon Recercat 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
out url icon Recercat 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, F. 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, F. 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
out url icon Recercat 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 calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom Cioslowski, Jerzy ; Strasburger, Krzysztof ; Matito i Gras, Eduard
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