Search Results - "Izsák, Róbert" :: K.UTB vyhledávací portál

A near-linear scaling equation of motion coupled cluster method for ionized states

by Dutta, Achintya Kumar, Saitow, Masaaki, Riplinger, Christoph, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (28.06.2018)

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Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

by Sirohiwal, Abhishek, Berraud-Pache, Romain, Neese, Frank, Izsák, Róbert, Pantazis, Dimitrios A
Published in The journal of physical chemistry. B (08.10.2020)

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Antioxidant Potential of Glutathione: A Theoretical Study

by Fiser, Béla, Szőri, Milán, Jójárt, Balázs, Izsák, Róbert, Csizmadia, Imre G, Viskolcz, Béla
Published in The journal of physical chemistry. B (29.09.2011)

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The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes

by Tasi, Gyula, Izsák, Róbert, Matisz, Gergely, Császár, Attila G., Kállay, Mihály, Ruscic, Branko, Stanton, John F.
Published in Chemphyschem (11.08.2006)

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Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations

by Izsák, Róbert
Published in Wiley interdisciplinary reviews. Computational molecular science (01.05.2020)

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An overlap fitted chain of spheres exchange method

by Izsák, Róbert, Neese, Frank
Published in The Journal of chemical physics (14.10.2011)

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Second quantisation for unrestricted references: formalism and quasi-spin-adaptation of excitation and spin-flip operators

by Izsák, Róbert
Published in Molecular physics (18.06.2023)

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Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

by de Souza, Bernardo, Farias, Giliandro, Neese, Frank, Izsák, Róbert
Published in Journal of chemical theory and computation (12.03.2019)

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Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

by Dittmer, Anneke, Izsák, Róbert, Neese, Frank, Maganas, Dimitrios
Published in Inorganic chemistry (15.07.2019)

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On the theoretical prediction of fluorescence rates from first principles using the path integral approach

by de Souza, Bernardo, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (21.01.2018)

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Towards a pair natural orbital coupled cluster method for excited states

by Dutta, Achintya Kumar, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (21.07.2016)

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Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method

by Berraud-Pache, Romain, Neese, Frank, Bistoni, Giovanni, Izsák, Róbert
Published in Journal of chemical theory and computation (14.01.2020)

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A local similarity transformed equation of motion approach for calculating excited states

by Izsák, Róbert
Published in International journal of quantum chemistry (05.02.2021)

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Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies

by Dutta, Achintya Kumar, Nooijen, Marcel, Neese, Frank, Izsák, Róbert
Published in Journal of chemical theory and computation (09.01.2018)

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An improved chain of spheres for exchange algorithm

by Helmich-Paris, Benjamin, de Souza, Bernardo, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (14.09.2021)

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Speeding up equation of motion coupled cluster theory with the chain of spheres approximation

by Dutta, Achintya Kumar, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (21.01.2016)

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A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

by Dutta, Achintya Kumar, Saitow, Masaaki, Demoulin, Baptiste, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (28.04.2019)

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Automatic active space selection for the similarity transformed equations of motion coupled cluster method

by Dutta, Achintya Kumar, Nooijen, Marcel, Neese, Frank, Izsák, Róbert
Published in The Journal of chemical physics (21.02.2017)

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Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory

by Altun, Ahmet, Izsák, Róbert, Bistoni, Giovanni
Published in International journal of quantum chemistry (05.02.2021)

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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals

by Stoychev, Georgi L, Auer, Alexander A, Izsák, Róbert, Neese, Frank
Published in Journal of chemical theory and computation (13.02.2018)

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