Publikationen von Róbert Izsák

Zeitschriftenartikel (39)

2018
Zeitschriftenartikel
Sen, A.; de Souza, B.; Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R.: An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics 149 (11), 114108 (2018)
Zeitschriftenartikel
Dutta, A. K.; Saitow, M.; Riplinger, C.; Neese, F.; Izsák, R.: A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics 148 (24), 244101 (2018)
Zeitschriftenartikel
Dutta, A. K.; Neese, F.; Izsák, R.: Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation. Molecular Physics 116 (11), S. 1428 - 1434 (2018)
Zeitschriftenartikel
Stoychev, G. L.; Auer, A. A.; Izsák, R.; Neese, F.: Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals. Journal of Chemical Theory and Computation 14 (2), S. 619 - 637 (2018)
Zeitschriftenartikel
de Souza, B.; Neese, F.; Izsák, R.: On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics 148 (3), 034104 (2018)
Zeitschriftenartikel
Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R.: Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation 14 (1), S. 72 - 91 (2018)
2017
Zeitschriftenartikel
Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R.: Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. The Journal of Chemical Physics 147 (17), 174104 (2017)
Zeitschriftenartikel
Dutta, A. K.; Neese, F.; Izsák, R.: A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of Chemical Physics 146 (21), 214111 (2017)
Zeitschriftenartikel
Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R.: Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of Chemical Physics 146 (7), 074103 (2017)
2016
Zeitschriftenartikel
Dutta, A. K.; Neese, F.; Izsák, R.: Towards a pair natural orbital coupled cluster method for excited states. The Journal of Chemical Physics 145 (3), 034102 (2016)
Zeitschriftenartikel
Dutta, A. K.; Neese, F.; Izsák, R.: Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics 144 (3), 034102 (2016)
2015
Zeitschriftenartikel
Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F.: Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics 113 (13-14), S. 1961 - 1977 (2015)
2013
Zeitschriftenartikel
Izsák, R.; Neese, F.; Klopper, W.: Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. The Journal of Chemical Physics 139 (9), 094111 (2013)
Zeitschriftenartikel
Liakos, D. G.; Izsák, R.; Valeev, E. F.; Neese, F.: What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics 111 (16-17), S. 2653 - 2662 (2013)
Zeitschriftenartikel
Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W.: Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America 110 (28), E2539 (2013)
Zeitschriftenartikel
Izsák, R.; Neese, F.: Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method. Molecular Physics 111 (9-11), S. 1190 - 1195 (2013)
Zeitschriftenartikel
Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W.: Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mössbauer and EPR spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 110 (2), S. 483 - 488 (2013)
2012
Zeitschriftenartikel
Izsák, R.; Hansen, A.; Neese, F.: The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term. Molecular Physics 110 (19-20), S. 2413 - 2417 (2012)
2011
Zeitschriftenartikel
Izsák, R.; Neese, F.: An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics 135 (14), 144105 (2011)
Zur Redakteursansicht