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 2018, 149.
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 2018, 148.
Zeitschriftenartikel
Dutta, A. K.; Neese, F.; Izsák, R. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation. Molecular Physics 2018, 116, 1428–1434.
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 2018, 14, 619–637.
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 2018, 148.
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 2018, 14, 72–91.
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 2017, 147.
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 2017, 146.
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 2017, 146.
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 2016, 145.
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 2016, 144.
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 2015, 113, 1961–1977.
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 2013, 139.
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 2013, 111, 2653–2662.
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 2013, 110.
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 2013, 111, 1190–1195.
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 2013, 110, 483–488.
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 2012, 110, 2413–2417.
2011
Zeitschriftenartikel
Izsák, R.; Neese, F. An overlap fitted chain of spheres exchange method. The Journal of Chemical Physics 2011, 135.
Zur Redakteursansicht