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Adam Maciej Kubas

Affiliations: 
Institute of Physical Chemistry, Polish Academy of Sciences 
Area:
quantum chemistry, reaction mechanisms, catalysis, electron transfer, hydrogenases, iron-sulfur clusters
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"Adam Kubas"
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Parents

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Marcin Hoffmann grad student 2004-2009 Adam Mickiewicz University in Poznań
Karin Fink grad student 2009-2012 Karlsruhe Institute of Technology
Jochen Blumberger post-doc 2012-2014 UCL
Frank Neese post-doc 2014-2016 Max Planck Institute for Chemical Energy Conversion

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Publications

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Ziogos OG, Kubas A, Futera Z, et al. (2021) HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. The Journal of Chemical Physics. 155: 234115
Kubas A, Verkamp M, Vura-Weis J, et al. (2018) A Restricted Open Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems. Journal of Chemical Theory and Computation
De Sancho D, Kubas A, Wang PH, et al. (2018) Correction to Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin. Journal of Chemical Theory and Computation
Kubas A, Noak J, Trunschke A, et al. (2017) A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x. Chemical Science. 8: 6338-6353
Kubas A, Orain C, De Sancho D, et al. (2017) Mechanism of O2 diffusion and reduction in FeFe hydrogenases. Nature Chemistry. 9: 88-95
Kubas AM, Berger D, Oberhofer H, et al. (2016) Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110). The Journal of Physical Chemistry Letters
De Sancho D, Kubas A, Wang PH, et al. (2015) Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin. Journal of Chemical Theory and Computation. 11: 1919-27
Kubas A, Hoffmann F, Heck A, et al. (2015) Erratum: "Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations" [J. Chem. Phys. 140, 104105 (2014)]. The Journal of Chemical Physics. 142: 129905
Kubas A, Gajdos F, Heck A, et al. (2015) Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II. Physical Chemistry Chemical Physics : Pccp. 17: 14342-54
Gajdos F, Valner S, Hoffmann F, et al. (2014) Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules. Journal of Chemical Theory and Computation. 10: 4653-60
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