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The last 5 uploaded publications
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method
Romain Berraud‐Pache, Frank Neese, Giovanni Bistoni, Róbert Izsák (2019). 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), pp. 564-575, DOI: 10.1021/acs.jctc.9b00559.
Article169 days agoAccurate Computation of the Absorption Spectrum of Chlorophyll <i>a</i> with Pair Natural Orbital Coupled Cluster Methods
Abhishek Sirohiwal, Romain Berraud‐Pache, Frank Neese, Róbert Izsák, Dimitrios A. Pantazis (2020). Accurate Computation of the Absorption Spectrum of Chlorophyll <i>a</i> with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B, 124(40), pp. 8761-8771, DOI: 10.1021/acs.jpcb.0c05761.
Article169 days agoComputational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach
Romain Berraud‐Pache, Frank Neese, Giovanni Bistoni, Róbert Izsák (2019). Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters, 10(17), pp. 4822-4828, DOI: 10.1021/acs.jpclett.9b02240.
Article169 days agoRedesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study
Romain Berraud‐Pache, Eduardo Santamaría‐Aranda, Bernardo de Souza, Giovanni Bistoni, Frank Neese, Diego Sampedro, Róbert Izsák (2021). Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science, 12(8), pp. 2916-2924, DOI: 10.1039/d0sc06575g.
Article169 days ago