| An overlap fitted chain of spheres exchange method R Izsák, F Neese The Journal of chemical physics 135 (14), 2011 | 885 | 2011 |
| Predicting phosphorescence rates of light organic molecules using time-dependent density functional theory and the path integral approach to dynamics B De Souza, G Farias, F Neese, R Izsak Journal of chemical theory and computation 15 (3), 1896-1904, 2019 | 235 | 2019 |
| An improved chain of spheres for exchange algorithm B Helmich-Paris, B de Souza, F Neese, R Izsák The Journal of Chemical Physics 155 (10), 2021 | 200 | 2021 |
| On the theoretical prediction of fluorescence rates from first principles using the path integral approach B De Souza, F Neese, R Izsák The Journal of chemical physics 148 (3), 2018 | 192 | 2018 |
| Perspective on the current state-of-the-art of quantum computing for drug discovery applications NS Blunt, J Camps, O Crawford, R Izsák, S Leontica, A Mirani, AE Moylett, ... Journal of Chemical Theory and Computation 18 (12), 7001-7023, 2022 | 162 | 2022 |
| Towards a pair natural orbital coupled cluster method for excited states AK Dutta, F Neese, R Izsák The Journal of Chemical Physics 145 (3), 2016 | 149 | 2016 |
| Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space R Izsák, F Neese, W Klopper The Journal of chemical physics 139 (9), 2013 | 132 | 2013 |
| Exploring the accuracy of a low scaling similarity transformed equation of motion method for vertical excitation energies AK Dutta, M Nooijen, F Neese, R Izsák Journal of chemical theory and computation 14 (1), 72-91, 2018 | 115 | 2018 |
| Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron integrals GL Stoychev, AA Auer, R Izsák, F Neese Journal of Chemical Theory and Computation 14 (2), 619-637, 2018 | 103 | 2018 |
| Unveiling the photophysical properties of boron-dipyrromethene dyes using a new accurate excited state coupled cluster method R Berraud-Pache, F Neese, G Bistoni, R Izsák Journal of chemical theory and computation 16 (1), 564-575, 2019 | 97 | 2019 |
| Single‐reference coupled cluster methods for computing excitation energies in large molecules: the efficiency and accuracy of approximations R Izsák Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (3), e1445, 2020 | 95 | 2020 |
| Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods A Sirohiwal, R Berraud-Pache, F Neese, R Izsák, DA Pantazis The Journal of Physical Chemistry B 124 (40), 8761-8771, 2020 | 93 | 2020 |
| Accurate band gap predictions of semiconductors in the framework of the similarity transformed equation of motion coupled cluster theory A Dittmer, R Izsak, F Neese, D Maganas Inorganic chemistry 58 (14), 9303-9315, 2019 | 91 | 2019 |
| Speeding up equation of motion coupled cluster theory with the chain of spheres approximation AK Dutta, F Neese, R Izsák The Journal of chemical physics 144 (3), 2016 | 87 | 2016 |
| Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mössbauer and EPR spectroscopy ME Pandelia, D Bykov, R Izsak, P Infossi, MT Giudici-Orticoni, E Bill, ... Proceedings of the National Academy of Sciences 110 (2), 483-488, 2013 | 76 | 2013 |
| Automatic active space selection for the similarity transformed equations of motion coupled cluster method AK Dutta, M Nooijen, F Neese, R Izsák The Journal of Chemical Physics 146 (7), 2017 | 75 | 2017 |
| A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states AK Dutta, M Saitow, B Demoulin, F Neese, R Izsák The Journal of Chemical Physics 150 (16), 2019 | 72 | 2019 |
| A new benchmark set for excitation energy of charge transfer states: systematic investigation of coupled cluster type methods B Kozma, A Tajti, B Demoulin, R Izsák, M Nooijen, PG Szalay Journal of chemical theory and computation 16 (7), 4213-4225, 2020 | 68 | 2020 |
| Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations D Bykov, T Petrenko, R Izsák, S Kossmann, U Becker, E Valeev, F Neese Molecular Physics 113 (13-14), 1961-1977, 2015 | 68 | 2015 |
| A near-linear scaling equation of motion coupled cluster method for ionized states AK Dutta, M Saitow, C Riplinger, F Neese, R Izsák The Journal of Chemical Physics 148 (24), 2018 | 66 | 2018 |
Frank NeeseMax Planck Institute für KohlenforschungПотвърден имейл адрес: kofo.mpg.de
