| Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations A Kubas, F Hoffmann, A Heck, H Oberhofer, M Elstner, J Blumberger The Journal of chemical physics 140 (10), 2014 | 220 | 2014 |
| Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II A Kubas, F Gajdos, A Heck, H Oberhofer, M Elstner, J Blumberger Physical Chemistry Chemical Physics 17 (22), 14342-14354, 2015 | 158 | 2015 |
| Mechanism of O2 diffusion and reduction in FeFe hydrogenases A Kubas, C Orain, D De Sancho, L Saujet, M Sensi, C Gauquelin, ... Nature chemistry 9 (1), 88-95, 2017 | 128 | 2017 |
| Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110) A Kubas, D Berger, H Oberhofer, D Maganas, K Reuter, F Neese The Journal of Physical Chemistry Letters 7 (20), 4207-4212, 2016 | 100 | 2016 |
| Ultrafast estimation of electronic couplings for electron transfer between π-conjugated organic molecules F Gajdos, S Valner, F Hoffmann, J Spencer, M Breuer, A Kubas, M Dupuis, ... Journal of Chemical Theory and Computation 10 (10), 4653-4660, 2014 | 89 | 2014 |
| [2.2] Paracyclophane derived bisphosphines for the activation of hydrogen by FLPs: application in domino hydrosilylation/hydrogenation of enones L Greb, P Ona-Burgos, A Kubas, FC Falk, F Breher, K Fink, J Paradies Dalton Transactions 41 (30), 9056-9060, 2012 | 64 | 2012 |
| The Formal Combination of Three Singlet Biradicaloid Entities to a Singlet Hexaradicaloid Metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 Cluster C Schenk, A Kracke, K Fink, A Kubas, W Klopper, M Neumaier, ... Journal of the American Chemical Society 133 (8), 2518-2524, 2011 | 58 | 2011 |
| Selective oxidation of 5‐hydroxymethylfurfural to 2, 5‐diformylfuran by visible light‐driven photocatalysis over in situ substrate‐sensitized titania A Khan, M Goepel, A Kubas, D Łomot, W Lisowski, D Lisovytskiy, ... ChemSusChem 14 (5), 1351-1362, 2021 | 54 | 2021 |
| Aerobic Damage to [FeFe]‐Hydrogenases: Activation Barriers for the Chemical Attachment of O2 A Kubas, D De Sancho, RB Best, J Blumberger Angewandte Chemie International Edition 53 (16), 4081-4084, 2014 | 48 | 2014 |
| Modular Nitrogen‐Doped Concave Polycyclic Aromatic Hydrocarbons for High‐Performance Organic Light‐Emitting Diodes with Tunable Emission Mechanisms J Wagner, P Zimmermann Crocomo, MA Kochman, A Kubas, P Data, ... Angewandte Chemie 134 (27), e202202232, 2022 | 43 | 2022 |
| Lerf–Klinowski-type models of graphene oxide and reduced graphene oxide are robust in analyzing non-covalent functionalization with porphyrins A Siklitskaya, E Gacka, D Larowska, M Mazurkiewicz-Pawlicka, ... Scientific reports 11 (1), 7977, 2021 | 37 | 2021 |
| NMR-spectroscopic and solid-state investigations of cometal-free asymmetric conjugate addition: a dinuclear paracyclophaneimine zinc methyl complex S Ay, RE Ziegert, H Zhang, M Nieger, K Rissanen, K Fink, A Kubas, ... Journal of the American Chemical Society 132 (37), 12899-12905, 2010 | 36 | 2010 |
| Noncovalent porphyrin–graphene oxide nanohybrids: The pH-dependent behavior E Gacka, A Wojcik, M Mazurkiewicz-Pawlicka, A Malolepszy, L Stobiński, ... The Journal of Physical Chemistry C 123 (6), 3368-3380, 2019 | 35 | 2019 |
| Interkingdom Signaling: Integration, Conformation, and Orientation of N-Acyl-l-homoserine Lactones in Supported Lipid Bilayers C Barth, D Jakubczyk, A Kubas, F Anastassacos, G Brenner-Weiss, K Fink, ... Langmuir 28 (22), 8456-8462, 2012 | 35 | 2012 |
| [Sn4Si{Si(SiMe3)3}4{SiMe3}2]: A Model Compound for the Unexpected First‐Order Transition from a Singlet Biradicaloid to a Classical Bonded Molecule C Schrenk, A Kubas, K Fink, A Schnepf Angewandte Chemie International Edition 32 (50), 7273-7277, 2011 | 29 | 2011 |
| Interaction of light with a non-covalent zinc porphyrin–graphene oxide nanohybrid E Gacka, G Burdzinski, B Marciniak, A Kubas, A Lewandowska-Andralojc Physical Chemistry Chemical Physics 22 (24), 13456-13466, 2020 | 25 | 2020 |
| Charge Density Analysis of 2-Methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: An Experimental and Theoretical Study of CN···CN Interactions A Paul, M Kubicki, A Kubas, C Jelsch, K Fink, C Lecomte The Journal of Physical Chemistry A 115 (45), 12941-12952, 2011 | 25 | 2011 |
| Deuterium-labelled N-acyl-l-homoserine lactones (AHLs)—inter-kingdom signalling molecules—synthesis, structural studies, and interactions with model lipid … D Jakubczyk, C Barth, A Kubas, F Anastassacos, P Koelsch, K Fink, ... Analytical and bioanalytical chemistry 403, 473-482, 2012 | 24 | 2012 |
| HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations OG Ziogos, A Kubas, Z Futera, W Xie, M Elstner, J Blumberger The Journal of Chemical Physics 155 (23), 2021 | 19 | 2021 |
| Restricted open-shell configuration interaction singles study on M-and L-edge x-ray absorption spectroscopy of solid chemical systems A Kubas, M Verkamp, J Vura-Weis, F Neese, D Maganas Journal of Chemical Theory and Computation 14 (8), 4320-4334, 2018 | 19 | 2018 |
