Zobrazeno 1 - 10
of 339
pro vyhledávání: '"Huniar, U."'
Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
Autor:
Pauly, F., Viljas, J. K., Huniar, U., Hafner, M., Wohlthat, S., Burkle, M., Cuevas, J. C., Schon, G.
Publikováno v:
New J. Phys. 10, 125019 (2008)
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters needed to
Externí odkaz:
http://arxiv.org/abs/0806.4173
Autor:
Cysewski, Piotr1 (AUTHOR) piotr.cysewski@cm.umk.pl, Jeliński, Tomasz1 (AUTHOR), Przybyłek, Maciej1 (AUTHOR)
Publikováno v:
Molecules. Oct2024, Vol. 29 Issue 20, p4894. 20p.
Autor:
Ehlert S; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany., Huniar U; Biovia, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Ning J; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA., Furness JW; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA., Sun J; Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, USA., Kaplan AD; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Perdew JP; Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA., Brandenburg JG; Enterprise Data Office, Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2021 Feb 14; Vol. 154 (6), pp. 061101.
Autor:
Balasubramani SG; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Chen GP; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Coriani S; DTU Chemistry, Technical University of Denmark, Kemitorvet Build. 207, DK-2800 Kongens Lyngby, Denmark., Diedenhofen M; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Frank MS; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Franzke YJ; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany., Furche F; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Grotjahn R; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany., Harding ME; TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany., Hättig C; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Hellweg A; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Helmich-Paris B; Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany., Holzer C; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany., Huniar U; Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany., Kaupp M; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany., Marefat Khah A; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Karbalaei Khani S; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Müller T; Forschungszentrum Jülich, Jülich Supercomputer Centre, Wilhelm-Jonen Straße, 52425 Jülich, Germany., Mack F; Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT), KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany., Nguyen BD; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Parker SM; Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, USA., Perlt E; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Rappoport D; Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, USA., Reiter K; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany., Roy S; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA., Rückert M; Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44801 Bochum, Germany., Schmitz G; Department of Chemistry, Aarhus Universitet, Langelandsgade 140, DK-8000 Aarhus, Denmark., Sierka M; TURBOMOLE GmbH, Litzenhardtstraße 19, 76135 Karlsruhe, Germany., Tapavicza E; Department of Chemistry and Biochemistry, California State University, Long Beach, 1250 Bellflower Boulevard, Long Beach, California 90840, USA., Tew DP; Max Planck Institute for Solid State Research, Heisenbergstaße 1, 70569 Stuttgart, Germany., van Wüllen C; Fachbereich Chemie and Forschungszentrum OPTIMAS, Technische Universität Kaiserslautern, Erwin-Schrödinger-Staße 52, 67663 Kaiserslautern, Germany., Voora VK; Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400005, India., Weigend F; Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), KIT Campus North, P.O. Box 3640, 76021 Karlsruhe, Germany., Wodyński A; Institut für Chemie, Theoretische Chemie/Quantenchemie, Technische Universität Berlin, Sekr. C7, Straße des 17. Juni 135, 10623 Berlin, Germany., Yu JM; Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2020 May 14; Vol. 152 (18), pp. 184107.
Autor:
Schwöbel JAH; BIOVIA, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany., Ebert A; UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, D-04318 Leipzig, Germany.; Institute of Biophysics, Johannes Kepler University, Gruberstraße 40, 4020 Linz, Austria., Bittermann K; UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, D-04318 Leipzig, Germany., Huniar U; BIOVIA, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany., Goss KU; UFZ-Helmholtz Centre for Environmental Research, Permoserstraße 15, D-04318 Leipzig, Germany.; Institute of Chemistry, University of Halle-Wittenberg, Kurt Mothes Str. 2, D-06120 Halle, Germany., Klamt A; BIOVIA, Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, D-51379 Leverkusen, Germany.; Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstraße 31, D-93053 Regensburg, Germany.
Publikováno v:
The journal of physical chemistry. B [J Phys Chem B] 2020 Apr 23; Vol. 124 (16), pp. 3343-3354. Date of Electronic Publication: 2020 Apr 13.
Autor:
Ferro, Víctor R.1 (AUTHOR) victor.ferro@uam.es, Merino, Sonia2 (AUTHOR) soniamefe@gmail.com, Lopez, Rafael3 (AUTHOR) rafael.lopez@uam.es, Valverde, José L.2 (AUTHOR) joseluis.valverde@uclm.es
Publikováno v:
Molecules. Aug2024, Vol. 29 Issue 16, p3839. 19p.
Autor:
Profita, Kevin D.1 (AUTHOR), Bredow, Thomas2 (AUTHOR), Heppke, Eva M.1 (AUTHOR) e.heppke@tu-berlin.de
Publikováno v:
Zeitschrift für Naturforschung B: A Journal of Chemical Sciences. Jun2024, Vol. 79 Issue 5/6, p319-326. 8p.
Autor:
ZERROUK, Lalmi1,2 l_zerrouk@yahoo.fr, BECHKI, Lazhar1,3 lbechki1@gmail.com, LANEZ, Elhafnaoui2,4 lanez-elhafnaoui@univ-eloued.dz, LANEZ, Touhami2 lanezt@gmail.com
Publikováno v:
Notulae Scientia Biologicae. 2024, Vol. 16 Issue 2, p1-19. 19p.
Autor:
Strienz, Markus1 (AUTHOR) markus.strienz@uni-tuebingen.de, Schnepf, Andreas1 (AUTHOR) andreas.schnepf@uni-tuebingen.de
Publikováno v:
Molecules. Jan2024, Vol. 29 Issue 2, p286. 11p.