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Róbert Izsák
Róbert Izsák
Riverlane Research Ltd
Verified email at riverlane.com - Homepage
Title
Cited by
Cited by
Year
An overlap fitted chain of spheres exchange method
R Izsák, F Neese
The Journal of chemical physics 135 (14), 2011
7972011
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
1842019
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
1582018
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
1432016
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
1092018
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
1012022
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
1012013
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
1002021
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 Izsak, F Neese
Journal of Chemical Theory and Computation 14 (2), 619-637, 2018
922018
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
902020
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
832020
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
822019
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
822019
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
812016
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
732013
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
702017
The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes
G Tasi, R Izsák, G Matisz, AG Császár, M Kállay, B Ruscic, JF Stanton
ChemPhysChem 7 (8), 1664-1667, 2006
672006
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
662019
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
642020
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
612018
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Articles 1–20