Robert Izsak (Róbert Izsák)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2023
Publications (10 Years): 17

Top Topics

Density Functional Theory

Perovskite Solar Cells

Diffusion Weighted

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

The journal of physical chemistry letters

Inorganic chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Robert Izsak, Aleksei V Ivanov, Nick S Blunt, Nicole Holzmann, Frank Neese
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of chemical theory and computation (2023)
Robert Izsak, Christoph Riplinger, Nick S Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf
Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of computational chemistry (2022)
Nick S Blunt, Joan Camps, Ophelia Crawford, Robert Izsak, Sebastian Leontica, Arjun Mirani, Alexandra E Moylett, Sam A Scivier, Christoph Sünderhauf, Patrick Schopf, Jacob M Taylor, Nicole Holzmann
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications. Journal of chemical theory and computation (2022)
Romain Berraud-Pache, Eduardo Santamaría-Aranda, Bernardo de Souza, Giovanni Bistoni, Frank Neese, Diego Sampedro, Robert Izsak
Redesigning donor-acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical science 12 (8) (2021)
Soumen Ghosh, Frank Neese, Robert Izsak, Giovanni Bistoni
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of chemical theory and computation 17 (6) (2021)
Balázs Kozma, Attila Tajti, Baptiste Demoulin, Robert Izsak, Marcel Nooijen, Péter G Szalay
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of chemical theory and computation 16 (7) (2020)
Abhishek Sirohiwal, Romain Berraud-Pache, Frank Neese, Robert Izsak, Dimitrios A Pantazis
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The journal of physical chemistry. B 124 (40) (2020)
Anneke Dittmer, Robert Izsak, Frank Neese, Dimitrios Maganas
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic chemistry 58 (14) (2019)
Romain Berraud-Pache, Frank Neese, Giovanni Bistoni, Robert Izsak
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The journal of physical chemistry letters 10 (17) (2019)
Soumi Haldar, Christoph Riplinger, Baptiste Demoulin, Frank Neese, Robert Izsak, Achintya Kumar Dutta
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of chemical theory and computation 15 (4) (2019)
Bernardo de Souza, Giliandro Farias, Frank Neese, Robert Izsak
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. Journal of chemical theory and computation 15 (3) (2019)
Romain Berraud-Pache, Frank Neese, Giovanni Bistoni, Robert Izsak
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of chemical theory and computation 16 (1) (2019)
Achintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, Frank Neese, Robert Izsak
A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of chemical physics 148 (24) (2018)
Achintya Kumar Dutta, Marcel Nooijen, Frank Neese, Robert Izsak
Automatic active space selection for the similarity transformed equations of motion coupled cluster method. The Journal of chemical physics 146 (7) (2018)
Lee M J Huntington, Martin Krupička, Frank Neese, Robert Izsak
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 147 (17) (2018)
Achintya Kumar Dutta, Frank Neese, Robert Izsak
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism. The Journal of chemical physics 146 (21) (2018)
Avijit Sen, Bernardo de Souza, Lee M J Huntington, Martin Krupička, Frank Neese, Robert Izsak
An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of chemical physics 149 (11) (2018)