ZB 15 - Modern Heterogenous Catalysis (J. Sa)

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

Cover date: 2015-06-14

Authors: Kubas A., Gajdos F., Heck A., Oberhofer H., Elstner M., Blumberger J.

Publication: Physical Chemistry Chemical Physics

Volume: 17

Issue: 22

Page range: 14342-14354

Scopus ID: SCOPUS_ID:84930686267

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Identification of mutational hot spots for substrate diffusion: Application to myoglobin

Cover date: 2015-04-14

Authors: De Sancho D., Kubas A., Wang P.-H., Blumberger J., Best R.B.

Publication: Journal of Chemical Theory and Computation

Volume: 11

Issue: 4

Page range: 1919-1927

Scopus ID: SCOPUS_ID:84927947518

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Effect of the variation of the bond length on laser-induced spin-flip scenarios atNi2

Cover date: 2015-01-01

Authors: Chaudhuri D., Lefkidis G., Kubas A., Fink K., Hubner W.

Publication: Springer Proceedings in Physics

Volume: 159

Issue: undefined

Page range: 159-161

Scopus ID: SCOPUS_ID:84910598506

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Ultrafast estimation of electronic couplings for electron transfer between pi;-conjugated organic molecules

Cover date: 2014-10-14

Authors: Gajdos F., Valner S., Hoffmann F., Spencer J., Breuer M., Kubas A., Dupuis M., Blumberger J.

Publication: Journal of Chemical Theory and Computation

Volume: 10

Issue: 10

Page range: 4653-4660

Scopus ID: SCOPUS_ID:84907970157

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Aerobic damage to [FeFe]-hydrogenases: Activation barriers for the chemical attachment of O<inf>2</inf>

Cover date: 2014-04-14

Authors: Kubas A., De Sancho D., Best R.B., Blumberger J.

Publication: Angewandte Chemie - International Edition

Volume: 53

Issue: 16

Page range: 4081-4084

Scopus ID: SCOPUS_ID:84898906838

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Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Cover date: 2014-03-14

Authors: Kubas A., Hoffmann F., Heck A., Oberhofer H., Elstner M., Blumberger J.

Publication: Journal of Chemical Physics

Volume: 140

Issue: 10

Page range: null

Scopus ID: SCOPUS_ID:84896368731

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[2.2] Paracyclophane derived bisphosphines for the activation of hydrogen by FLPs: Application in domino hydrosilylation/hydrogenation of enones

Cover date: 2012-08-14

Authors: Greb L., Ona-Burgos P., Kubas A., Falk F.C., Breher F., Fink K., Paradies J.

Publication: Dalton Transactions

Volume: 41

Issue: 30

Page range: 9056-9060

Scopus ID: SCOPUS_ID:84863891921

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Theoretical approach towards the understanding of asymmetric additions of dialkylzinc to enals and iminals catalysed by [2.2]paracyclophane-based N,O-ligands

Cover date: 2012-07-02

Authors: Kubas A., Brase S., Fink K.

Publication: Chemistry - A European Journal

Volume: 18

Issue: 27

Page range: 8377-8385

Scopus ID: SCOPUS_ID:84862738024

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Interkingdom signaling: Integration, conformation, and orientation of N-acyl-l-homoserine lactones in supported lipid bilayers

Cover date: 2012-06-05

Authors: Barth C., Jakubczyk D., Kubas A., Anastassacos F., Brenner-Weiss G., Fink K., Schepers U., Brase S., Koelsch P.

Publication: Langmuir

Volume: 28

Issue: 22

Page range: 8456-8462

Scopus ID: SCOPUS_ID:84861889644

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Deuterium-labelled N-acyl-L-homoserine lactones (AHLs)-inter-kingdom signalling molecules-synthesis, structural studies, and interactions with model lipid membranes

Cover date: 2012-04-01

Authors: Jakubczyk D., Barth C., Kubas A., Anastassacos F., Koelsch P., Fink K., Schepers U., Brenner-Weiss G., Brase S.

Publication: Analytical and Bioanalytical Chemistry

Volume: 403

Issue: 2

Page range: 473-482

Scopus ID: SCOPUS_ID:84861234759

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Charge density analysis of 2-methyl-4-nitro-1-phenyl-1 H-imidazole-5- carbonitrile: An experimental and theoretical study of C-N•••C-N interactions

Cover date: 2011-11-17

Authors: Paul A., Kubicki M., Kubas A., Jelsch C., Fink K., Lecomte C.

Publication: Journal of Physical Chemistry A

Volume: 115

Issue: 45

Page range: 12941-12952

Scopus ID: SCOPUS_ID:80855140376

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How molecular oxygen binds to bis[trifluoroacetylacetonato(-1)]cobalt(ii) - Ab initio and density functional theory studies

Cover date: 2011-11-14

Authors: Kubas A., Hartung J., Fink K.

Publication: Dalton Transactions

Volume: 40

Issue: 42

Page range: 11289-11295

Scopus ID: SCOPUS_ID:80054973456

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[Sn<inf>4</inf>Si{Si(SiMe<inf>3</inf>)<inf>3</inf>}<inf>4</inf>{SiMe <inf>3</inf>}<inf>2</inf>]:A model compound for the unexpected first-order transition from a singlet biradicaloid to a classical bonded molecule

Cover date: 2011-08-01

Authors: Schrenk C., Kubas A., Fink K., Schnepf A.

Publication: Angewandte Chemie - International Edition

Volume: 50

Issue: 32

Page range: 7273-7277

Scopus ID: SCOPUS_ID:79960924056

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The formal combination of three singlet biradicaloid entities to a singlet hexaradicaloid metalloid Ge 14[Si(SiMe 3) 3] 5[Li(THF) 2] 3 cluster

Cover date: 2011-03-02

Authors: Schenk C., Kracke A., Fink K., Kubas A., Klopper W., Neumaier M., Schnockel H., Schnepf A.

Publication: Journal of the American Chemical Society

Volume: 133

Issue: 8

Page range: 2518-2524

Scopus ID: SCOPUS_ID:79952274431

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NMR-spectroscopic and solid-state investigations of cometal-free asymmetric conjugate addition: A dinuclear paracyclophaneimine zinc methyl complex

Cover date: 2010-09-22

Authors: Ay S., Ziegert R.E., Zhang H., Nieger M., Rissanen K., Fink K., Kubas A., Gschwind R.M., Brase S.

Publication: Journal of the American Chemical Society

Volume: 132

Issue: 37

Page range: 12899-12905

Scopus ID: SCOPUS_ID:77956629521

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Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins

Cover date: 2010-03-01

Authors: Kubas A., Hoffmann M., Marciniec B.

Publication: Journal of Molecular Modeling

Volume: 16

Issue: 3

Page range: 395-400

Scopus ID: SCOPUS_ID:77951232163

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