| 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), 104105, 2014 | 189 | 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 | 131 | 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 | 102 | 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 | 75 | 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 | 71 | 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 | 53 | 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 | 46 | 2011 |
| 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 | 43 | 2014 |
| 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 | 36 | 2012 |
| 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 | 31 | 2010 |
| 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 |
| [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 50 (32), 7273-7277, 2011 | 23 | 2011 |
| Noncovalent Porphyrin–Graphene Oxide Nanohybrids: The pH-Dependent Behavior E Gacka, A Wojcik, M Mazurkiewicz-Pawlicka, A Malolepszy, L Stobinski, ... The Journal of Physical Chemistry C 123 (6), 3368-3380, 2019 | 22 | 2019 |
| Deuterium-labelled N-acyl-l-homoserine lactones (AHLs)—inter-kingdom signalling molecules—synthesis, structural studies, and interactions with model lipid membranes D Jakubczyk, C Barth, A Kubas, F Anastassacos, P Koelsch, K Fink, ... Analytical and bioanalytical chemistry 403 (2), 473-482, 2012 | 22 | 2012 |
| 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 | 18 | 2021 |
| Identification of mutational hot spots for substrate diffusion: Application to myoglobin D De Sancho, A Kubas, PH Wang, J Blumberger, RB Best Journal of chemical theory and computation 11 (4), 1919-1927, 2015 | 18 | 2015 |
| Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2] paracyclophane‐based N, O‐ligands A Kubas, S Bräse, K Fink Chemistry–A European Journal 18 (27), 8377-8385, 2012 | 18 | 2012 |
| How molecular oxygen binds to bis [trifluoroacetylacetonato (− 1)] cobalt (ii)–ab initio and density functional theory studies A Kubas, J Hartung, K Fink Dalton Transactions 40 (42), 11289-11295, 2011 | 14 | 2011 |
| 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 | 13 | 2018 |
| 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), 1-14, 2021 | 10 | 2021 |
