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Adam Maciej Kubas - Publications

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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21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Ziogos OG, Kubas A, Futera Z, Xie W, Elstner M, Blumberger J. 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. PMID 34937363 DOI: 10.1063/5.0076010  0.701
2018 Kubas A, Verkamp M, Vura-Weis J, Neese F, Maganas D. 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. PMID 29949367 DOI: 10.1021/Acs.Jctc.8B00302  0.446
2018 De Sancho D, Kubas A, Wang PH, Blumberger J, Best RB. Correction to Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin. Journal of Chemical Theory and Computation. PMID 29708751 DOI: 10.1021/Acs.Jctc.8B00325  0.487
2017 Kubas A, Noak J, Trunschke A, Schlögl R, Neese F, Maganas D. 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. PMID 28989667 DOI: 10.1039/C7Sc01771E  0.449
2017 Kubas A, Orain C, De Sancho D, Saujet L, Sensi M, Gauquelin C, Meynial-Salles I, Soucaille P, Bottin H, Baffert C, Fourmond V, Best RB, Blumberger J, Léger C. Mechanism of O2 diffusion and reduction in FeFe hydrogenases. Nature Chemistry. 9: 88-95. PMID 27995927 DOI: 10.1038/Nchem.2592  0.552
2016 Kubas AM, Berger D, Oberhofer H, Maganas D, Reuter K, Neese F. Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110). The Journal of Physical Chemistry Letters. PMID 27690453 DOI: 10.1021/Acs.Jpclett.6B01845  0.46
2015 De Sancho D, Kubas A, Wang PH, Blumberger J, Best RB. Identification of Mutational Hot Spots for Substrate Diffusion: Application to Myoglobin. Journal of Chemical Theory and Computation. 11: 1919-27. PMID 26574395 DOI: 10.1021/Ct5011455  0.531
2015 Kubas A, Hoffmann F, Heck A, Oberhofer H, Elstner M, Blumberger J. 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. PMID 25833617 DOI: 10.1063/1.4916382  0.602
2015 Kubas A, Gajdos F, Heck A, Oberhofer H, Elstner M, Blumberger J. 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. PMID 25573447 DOI: 10.1039/C4Cp04749D  0.628
2014 Gajdos F, Valner S, Hoffmann F, Spencer J, Breuer M, Kubas A, Dupuis M, Blumberger J. Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules. Journal of Chemical Theory and Computation. 10: 4653-60. PMID 26588156 DOI: 10.1021/Ct500527V  0.593
2014 Kubas A, Hoffmann F, Heck A, Oberhofer H, Elstner M, Blumberger J. Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations. The Journal of Chemical Physics. 140: 104105. PMID 24628150 DOI: 10.1063/1.4867077  0.643
2014 Kubas A, De Sancho D, Best RB, Blumberger J. Aerobic damage to [FeFe]-hydrogenases: activation barriers for the chemical attachment of O2. Angewandte Chemie (International Ed. in English). 53: 4081-4. PMID 24615978 DOI: 10.1002/Anie.201400534  0.58
2012 Kubas A, Bräse S, Fink K. Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2]paracyclophane-based N,O-ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 8377-85. PMID 22628138 DOI: 10.1002/Chem.201103710  0.599
2012 Barth C, Jakubczyk D, Kubas A, Anastassacos F, Brenner-Weiss G, Fink K, Schepers U, Bräse S, Koelsch P. Interkingdom signaling: integration, conformation, and orientation of N-acyl-L-homoserine lactones in supported lipid bilayers. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 8456-62. PMID 22568488 DOI: 10.1021/La301241S  0.516
2012 Greb L, Oña-Burgos P, Kubas A, Falk FC, Breher F, Fink K, Paradies J. [2.2]Paracyclophane derived bisphosphines for the activation of hydrogen by FLPs: application in domino hydrosilylation/hydrogenation of enones. Dalton Transactions (Cambridge, England : 2003). 41: 9056-60. PMID 22511277 DOI: 10.1039/C2Dt30374D  0.523
2012 Jakubczyk D, Barth C, Kubas A, Anastassacos F, Koelsch P, Fink K, Schepers U, Brenner-Weiß G, Bräse S. Deuterium-labelled N-acyl-L-homoserine lactones (AHLs)--inter-kingdom signalling molecules--synthesis, structural studies, and interactions with model lipid membranes. Analytical and Bioanalytical Chemistry. 403: 473-82. PMID 22367286 DOI: 10.1007/S00216-012-5839-4  0.525
2011 Paul A, Kubicki M, Kubas A, Jelsch C, Fink K, Lecomte C. Charge density analysis of 2-methyl-4-nitro-1-phenyl-1H-imidazole-5-carbonitrile: an experimental and theoretical study of C≡N···C≡N interactions. The Journal of Physical Chemistry. A. 115: 12941-52. PMID 21875142 DOI: 10.1021/Jp204067Z  0.575
2011 Kubas A, Hartung J, Fink K. How molecular oxygen binds to bis[trifluoroacetylacetonato(-1)]cobalt(II)--ab initio and density functional theory studies. Dalton Transactions (Cambridge, England : 2003). 40: 11289-95. PMID 21796311 DOI: 10.1039/C1Dt10724K  0.57
2011 Schrenk C, Kubas A, Fink K, Schnepf A. [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. Angewandte Chemie (International Ed. in English). 50: 7273-7. PMID 21698735 DOI: 10.1002/Anie.201102662  0.556
2011 Schenk C, Kracke A, Fink K, Kubas A, Klopper W, Neumaier M, Schnöckel H, Schnepf A. The formal combination of three singlet biradicaloid entities to a singlet hexaradicaloid metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 cluster. Journal of the American Chemical Society. 133: 2518-24. PMID 21302926 DOI: 10.1021/Ja107446Z  0.568
2010 Kubas A, Hoffmann M, Marciniec B. Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins. Journal of Molecular Modeling. 16: 395-400. PMID 19609576 DOI: 10.1007/s00894-009-0546-6  0.566
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