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Róbert Izsák

An overlap fitted chain of spheres exchange method
2011 · Róbert Izsák, Frank Neese · The Journal of Chemical Physics · 944
An improved chain of spheres for exchange algorithm
2021 · Benjamin Helmich-Paris, Bernardo de Souza, et al. · The Journal of Chemical Physics · 575
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics
2019 · Bernardo de Souza, Giliandro Farias, et al. · Journal of Chemical Theory and Computation · 323
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On the theoretical prediction of fluorescence rates from first principles using the path integral approach
2018 · Bernardo de Souza, Frank Neese, et al. · The Journal of Chemical Physics · 256
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
2013 · Róbert Izsák, Frank Neese, et al. · The Journal of Chemical Physics · 207
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications
2022 · Nick S. Blunt, Joan Camps, et al. · Journal of Chemical Theory and Computation · 192
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Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations
2015 · Dmytro Bykov, Taras Petrenko, et al. · Molecular Physics · 190
Towards a pair natural orbital coupled cluster method for excited states
2016 · Achintya Kumar Dutta, Frank Neese, et al. · The Journal of Chemical Physics · 154
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
2017 · Achintya Kumar Dutta, Marcel Nooijen, et al. · Journal of Chemical Theory and Computation · 116
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
2018 · Georgi L. Stoychev, Alexander A. Auer, et al. · Journal of Chemical Theory and Computation · 115
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method
2019 · Romain Berraud-Pache, Frank Neese, et al. · Journal of Chemical Theory and Computation · 111
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Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods
2020 · Abhishek Sirohiwal, Romain Berraud-Pache, et al. · The Journal of Physical Chemistry B · 106
The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term
2012 · Róbert Izsák, Andreas Hansen, et al. · Molecular Physics · 101
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods
2020 · Balázs Kozma, Attila Tajti, et al. · Journal of Chemical Theory and Computation · 96
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Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations
2019 · Róbert Izsák · Wiley Interdisciplinary Reviews Computational Molecular Science · 91
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Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory
2019 · Anneke Dittmer, Róbert Izsák, et al. · Inorganic Chemistry · 91
Speeding up equation of motion coupled cluster theory with the chain of spheres approximation
2016 · Achintya Kumar Dutta, Frank Neese, et al. · The Journal of Chemical Physics · 88
A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states
2019 · Achintya Kumar Dutta, Masaaki Saitow, et al. · The Journal of Chemical Physics · 81
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory
2020 · Ahmet Altun, Róbert Izsák, et al. · International Journal of Quantum Chemistry · 77
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A near-linear scaling equation of motion coupled cluster method for ionized states
2018 · Achintya Kumar Dutta, Masaaki Saitow, et al. · The Journal of Chemical Physics · 74
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
2017 · Achintya Kumar Dutta, Marcel Nooijen, et al. · The Journal of Chemical Physics · 71
Electronic structure of the unique [4Fe-3S] cluster in O 2 -tolerant hydrogenases characterized by 57 Fe Mössbauer and EPR spectroscopy
2012 · Maria-Eirini Pandelia, Dmytro Bykov, et al. · Proceedings of the National Academy of Sciences · 58
Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method
2013 · Róbert Izsák, Frank Neese · Molecular Physics · 53
The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes
2006 · Gyula Tasi, Róbert Izsák, et al. · ChemPhysChem · 52
Quantum computing in pharma: A multilayer embedding approach for near future applications
2022 · Róbert Izsák, Christoph Riplinger, et al. · Journal of Computational Chemistry · 40
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Works count: 76
Citation count: 4,892
H-index: 32
I10-index: 48
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