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Articles:
2010
P. Lazic, N. Atodiresei, M. Alaei, V. Caciuc et al. JuNoLo - Julich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy Computer Physics Communications, February 2010 DOI: 10.1016/j.cpc.2009.09.016
N. Kang, A. Erbe and E. Scheer Observation of negative differential resistance in DNA molecular junctions Appl. Phys. Lett., January 2010 DOI: 10.1063/1.3291113
Felix von Oppen and Torsten Karzig Signatures of critical full counting statistics in a quantum-dot chain arXiv.org, January 2010 DOI: 10.1103/PhysRevB.81.045317
Edgar A. Osorio, Mario Ruben, Jean M. Lehn and Herre S. J. van der Zant Conductanve Switching and Vibrational Fine Structure of a [2x2] CoII4 Grid-like Single Molecule Contacted in a Three-Terminal Configuration small, 2010
P. Lazic, M. Alaei, N. Atodiresei, V. Caciuc et al. Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle Physical Review B, 81(4) 2010 DOI: 10.1103/PhysRevB.81.045401
Katharina F. Franke, Gunnar Schulze and Jose Ignacio Pascual Excitation of Jahn-Teller Active Modes during Electron Transport through Single C60 Molecules on Metal Surfaces Phys.Chem.Lett., 2010 DOI: DOI: 10.1021/jz900260v \|J. Phys. Chem. Lett. 2010, 1, 500–504
M. R. Wegewijs and S. Herzog Dzyaloshinskii-Moriya interaction in transport through single molecule transistors Nanotechnology, Special Issue "Quantum Science and Technology at the Nanoscale", 2010 accepted
A. S. Zyazin, J. W. G. van den Berg, E. A. Osorio, H. S. J. van der Zant et al. Electric-field controlled magnetic anisotropy in a single molecule Nature, 2010 submitted
S. P. Liu, S. H. Weisbrod, Z. Tang, A. Marx et al. Electrical transport through G-quadruplex DNA directly measured with mechanically controllable break junction electrodes Angewandte Chemie, 2010 submitted
Zotti L., Kirchner Th., Cuevas J., Pauly F. et al. Revealing the role of anchoring groups in the electrical conduction through single molecule junctions small, 2010 submitted
D.A. Ryndyk, P. D'Amico and K. Richter Single-spin polaron memory effect Phys. Rev. B, 2010 submitted
Eliasen A., Paaske J., Flensberg K., Smerat S. et al. Transport via coupled states in a C60 peapod quantum dot Nano Lett., 2010 submitted
T. Kwapinski, S. Kohler and P. Hänggi Dynamically broken symmetry in periodically gated quantum dots: charge accumulation and dc-current Ukrainian J. Phys., 2010 to be published
C. Padurariu, A. F. Amin and U. Kleinekathöfer Laser-Assisted Electron Transport in Nanoscale Devices, in Nonlinear Dynamics of Nanosystems Wiley-VCH, 2010 to be published
Cuevas J. and Scheer E. Molecular electronics: An intrduction to theory and experiment world Scientific, 2010 to be published
Samuel H. Weisbrod and Andreas Marx Synthesis of Water Soluble Phosphinophenol for Traceless Staudinger Liga-tion Template for SYNLETT and SYNTHESIS, 2010 to be published
2009
Articles:
Fei Zhan, Nianbei Li, Sigmund Kohler and Peter Hänggi Molecular wires acting as quantum heat ratchets Phys.Rev., December 2009 DOI: 10.1103/PhysRevE.80.061115
T. A. Niehaus Approximate time-dependent density functional theory Theochem., November 2009 DOI: 10.1016/j.theochem.2009.04.034
Ning Kang, Artur Erbe and Elke Scheer Observation of negative differential resistance in DNA molecular junctions Applied Physics Letters, September 2009 DOI: 10.1063/1.3291113
A. Donarini, G. Begemann and M. Grifoni All-Electric Spin Control in Interference Single Electron Transistors Nano Letters, August 2009 DOI: 10.1021/nl901199p
H.I. Li, K.J. Franke, J.I. Pascual et al. Origin of Moireacute structures in C-60 on Pb(111) and their effect on molecular energy levels Phys.Rev.B, August 2009 DOI: 10.1103/PhysRevB.80.085415
Tomás Kubar, Ulrich Kleinekathöfer and Marcus Elstner Solvent Fluctuations Drive the Hole Transfer in DNA: A Mixed Quantum-Classical Study The Journal of Physical Chemistry, July 2009 DOI: 10.1021/jp9073587
Teemu Ojanen, Friedrich C. Gethmann and Felix von Oppen Electromechanical instability in vibrating quantum dots with effectively negative charging energy Physical Review B, July 2009 DOI: 10.1103/PhysRevB.80.195103
Maximilian G. Schultz and Felix van Oppen Quantum transport through nanostructures in the singular-coupling limit Physical Review B, July 2009 DOI: 10.1103/PhysRevB.80.033302
N. Li, F. Zhan, P. Hänggi and B. Li Shuttling heat across one-dimensional homogenous nonlinear lattices with a Brownian heat motor Phys.Rev.E, July 2009 DOI: 10.1103/PhysRevE.80.011125
P. Benjamin Woiczikowski, Tomáš Kubar, Rafael Gutiérrez, Rodrigo A. Caetano et al. Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories The Journal of Chemical Physics, June 2009 DOI: 10.1063/1.3146905
D. Darau, G. Begemann, A. Donarini and M. Grifoni Interference effects on the transport characteristics of a benzene single-electron transistor Phys. Rev. B, June 2009 DOI: 10.1103/PhysRevB.79.235404
R. A. Caetano, G. Cuniberti, M. Elstner, R. Gutiérrez et al. Charge Transport through Biomolecular Wires in a Solvent: Bridging Molecular Dynamics and Model Hamiltonian Approaches Phys.Rev.Lett, May 2009 DOI: 10.1103/PhysRevLett.102.208102
Marten Piantek, Gunnar Schulze, Matthias Koch, Katharina J. Franke et al. Reversing the Thermal Stability of a Molecular Switch on a Gold Surface: Ring-Opening Reaction of Nitrospiropyran Journal of the American Chemical Society, May 2009 DOI: 10.1021/ja901238p
R. Leturcq, C. Stampfer, K. Inderbitzin, L. Durrer et al. Franck–Condon blockade in suspended carbon nanotube quantum dots nature physics, April 2009 DOI: 10.1038/NPHYS1234
N. Atodiresei, V. Caciuc, P. Lacic and S. Blügel Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface Phys.Rev.Lett., April 2009 DOI: 10.1103/PhysRevLett.102.136809
A. F. Amin, G. Q. Li, A. H. Phillips and U. Kleinekathöfer Coherent control of the spin current through a quantum dot The European Physical Journal B, March 2009 DOI: 10.1140/epjb/e2009-00075-9
David Vonlanthen, Artem Mishchenko, Mark Elbing, Markus Neuburger et al. Chemically Controlled Conducctivity: Torsion-Angle Dependence in a Single-Molecule Biphenyldithiol Junction Angew. Chem. Int. Ed, 2009 DOI: 10.1002/anie.200903946
Dulic Diana, Pump Florian, Campidelli Stephane, Lavie Pascal et al. Controlled Stability of Molecular Junctions Angew. Chem. Int. ed., 2009 DOI: 10.1002/anie.200902168
M. Christina Lennartz, Nicolae Atodiresei, Lars Mueller-Meskamp et al. Cu-Adatom-Mediated Bonding in Close-Packed Benzoate/Cu(110)-Systems Langmuir, 25(2):856-864 2009 DOI: 10.1021/la801822e
T. Kwapinski, S. Kohler and P. Hänggi Discontinuous conductance of bichromatically ac-gated quantum wires Phys. Rev. B, 2009 DOI: 10.1103/PhysRevB.79.155315
Felix von Oppen and Eros Mariani Electron-vibron coupling in suspended carbon nanotube quantum dots Phisical Review B, 80(15) 2009 DOI: 10.1103/PhysRevB.80.155411
B. D. Fainberg, P. Hänggi, S. Kohler and A. Nitzan Exciton- and Light-induced Current in Molecular Nanojunctions Proc.Am.Inst.Phys., 2009 ISBN: 978-0-7354-0684-1
Lars Müller-Meskamp, Silvia Karthäuser, Harold J. W. Zandvliet, Melanie Homberger et al. Field-Emission Resonances at Tip/alpha,omega-Mercaptoalkyl Ferrocene/Au Interfaces Studied by STM small, 2009 DOI: 10.1002/smll.200800802
Artem Mischenko, David Volanthen, Velimir Meded, Marius Bürkle et al. Influence of Conformation on Conductance of Biphenyl-Dithiol Single-Molecule Contacts Nano Letters, 2009 DOI: 10.1021/nl903084b
Velimir Meded, Alexei Bagrets, Andreas Arnold and Ferdinand Evers Molecular Switch Controlled bz Pulsed Bias Voltages small, 2009 DOI: 10,1002-smll.200801865
M. Leijnse, M. R. Wegewijs and M. Hettler Pair-tunneling resonance in the single-electron transport regime Phys. Rev. Lett., 2009 DOI: 10.1103/PhysRevLett.103.156803
A. K. Huettel, B. Witkamp, M. Leijnse et al. Pumping of vibrational excitations in the Coulomb-blockade regime in a suspended carbon nanotube Phys.Rev.Lett., 2009 DOI: 10.1103/PhysRevLett.102.225501
Lars Mueller-Meskamp, Silvia Karthaeuser, Rainer Waser et al. Structural ordering of omega-ferrocenylalkanethiol monolayers on Au(111) studied by scanning tunneling microscopy Surface Science, 603(4):716-722 2009 DOI: 10.1016/j.susc.2009.01.013
M. Christina Lennartz, Lars Mueller-Meskamp, Silvia Karthaeuser and Rainer Waser Translational transitions at domain boundaries in octanethiol monolayers on Au(111) Surface Science, 603(8):1156-1159 2009 DOI: 10.1016/j.susc.2009.03.002
L. Vitali, G. Levita, R. Ohmann, A. Comisso et al. Portrait of the potential barrier at metal-organic nanocontacts Nature Materials, 2009 accepted
L. Vitali, R. Ohmann, K. Kern, A. Garcia-Lekue et al. Surveying molecular vibrations during the formation of metal-molecule nanocontacts Nano Letters, 2009 accepted
G. Romano, A. Gagliardi, A. Pecchia and A. Di Carlo Cooling mechanism in single molecular junctions Phys. Rev. B, 2009 submitted
S.P. Liu, S.H. Weisbrod, Z. Tang, A. Marx et al. Electrical transport through G-quadruplex DNA directly measured with mechanically controllable break junction electrodes Angewandte Chemie, 2009 submitted
L. Vitali, S. D. Borisova, G. G. Rusina et al. Vibration excitation in a scanning tunneling microscopy junction: the importance of the tip modes Phys. Rev. B, 2009 submitted
2008
Articles:
T. A. Niehaus, R. Lopez and J. F. Rico Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers Journal of Physics A, December 2008 DOI: 10.1088/1751-8113/41/48/485205
I. Fernandez-Torrente, K.J. Franke and J.I. Pascual Vibrational Kondo Effect in Pure Organic Charge-Transfer Assemblies Physical Review Letters, November 2008 DOI: 10.1103/PhysRevLett.101.217203
L. Vitali, R. Ohmann, S. Stepanow, P. Gambardella et al. Kondo Effect in Single Atom Contacts: The Importance of the Atomic Geometry Physical Review Letters, November 2008 DOI: 10.1103/PhysRevLett.101.216802
Ilza V. Pobelov, Yhihai Li and Thomas Wandlowski Electrolzte Gating in RedoxßActive Tunneling Junctions # An Electrochemical STM Approach Journal of the American Chemical Society, November 2008 DOI: 10.1021/ja8054194
Guang-Qi Li, Michael Schreiber and Ulrich Kleinekathöfer Time-dependent suppression of current through molecular junctions pss basic solid state physics, October 2008 DOI: 10.1002/pssb.200879862
Thomas Frauenheim, Katharina J. Franke, Andres Arnau, Gunnar Schulze et al. Dynamic Jahn-Teller effect in electronic transport through single C60 molecules Physical Review B, September 2008 DOI: 10.1103/PhysRevB.78.233401
C. Li, A. Mischenko, Z. Li, I. Pobelov et al. Electrochemical gate-controlled electron transport of redox-active single perylene bisimide molecular junctions Journal of Physics-Condensed Matter, September 2008 DOI: 10.1088/0953-8984/20/37/374122
Florian Pump, Ruslan Temirov, Olga Neucheva, Serguei Soubatch et al. Quantum transport through STM-lifted single PTCDA molecules Applied Physics A, August 2008 DOI: 10.1007/s00339-008-4837-z
Guang-Qi Li, Michael Schreiber and Ulrich Kleinekathöfer Suppressing the current through molecular wires: comparison of two mechanisms New Journal of Physics, August 2008 DOI: 10.1088/1367-2630/10/8/085005
P. D'Amico, D. A. Ryndyk, G. Cuniberti and K. Richter Charge-memory effect in a polaron model: equation-of-motion method for Green functions New J. Phys., August 2008 DOI: 10.1088/1367-2630/10/8/085002
M. Kiguchi, O. Tal, S. Wohlthat, F. Pauly et al. Highly Conductive Molecular Junctions Based on Direct Binding of Benzene to Platinum Electrodes Physical Review Letters, July 2008 DOI: 10.1103/PhysRevLett.101.046801
F. Pauly, J.K. Viljas and J.C. Cuevas Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives: A density functional study Physical Review B, July 2008 DOI: 10.1103/PhysRevB.78.035315
C. Kreuter, S. Bächle, E. Scheer and A. Erbe Electrical characterization of alkane monolayers using micro-transfer printing: tunneling and molecular transport New. J. Phys., July 2008 DOI: 10.1088/1367-2630/10/7/075001
F.J. Kaiser, P. Hänggi and S. Kohler Molecular electronics in junctions with energy disorder New. J. Phys., June 2008 DOI: 10.1088/1367-2630/10/6/065013
L. Vitali, S. Fabris, A. Mosca Conte, S. Brink et al. Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets Nano Letters, June 2008 DOI: 10.1021/nl801869b
A. Gagliardi, G. Romano, A. Pecchia, A. Di Carlo et al. Electron-phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects New J. Phys., June 2008 DOI: 10.1088/1367-2630/10/6/065020
G. Begemann, D. Darau, A. Donarini and M. Grifoni Symmetry fingerprints of a benzene single-electron transistor: Interplay between Coulomb interaction and orbital symmetry Phys. Rev. B, May 2008 DOI: 10.1103/PhysRevB.77.201406
G. Schulze, K. J. Franke, A. Gagliardi, G. Romano et al. Resonant electron heating and molecular phonon cooling in single C-60 junctions Phys.Rev.Lett, April 2008 DOI: 10.1103/PhysRevLett.100.136801
N. Atodiresei, P.H. Dederichs, Y. Mokousov, L. Bergqvist et al. Controlling the magnetization direction in molecules via their oxidation state Phys.Rev.Lett, March 2008 DOI: 10.1103/PhysRevLett.100.117207
R. Sanchez, F.J. Kaiser, S. Kohler et al. Shot noise in spin pumps Physica E, March 2008 DOI: 10.1016/j.physe.2007.08.050
S. Weiss, J. Eckel, M. Thorwart and R. Egger Iterative real-time path integral approach to nonequilibrium quantum transport Physical Review B, February 2008 DOI: 10.1103/PhysRevB.77.195316
N. Kang, A. Erbe and E. Scheer Electrical characterization of DNA in mechanically controlled break-junctions New Journal of Physics, February 2008 DOI: 10.1088/1367-2630/10/2/023030
GuangQi Li, Sven Welack, Michael Schreiber and Ulrich Kleinekathöfer Tailoring current flow patterns through molecular wires using shaped optical pulses Phys. Rev. B, February 2008 DOI: 10.1103/PhysRevB.77.075321
Chen Li, Ilya Pobelov, Thomas Wandlowski, Alexei Bagrets et al. Charge transport in single Au vertical bar alkanedithiol vertical bar Au junctions: Coordination geometries and conformational degrees of freedom J. Am. Chem.Soc., January 2008 DOI: 10.1021/ja0762386
N. Atodiresei, V. Caciuc, H. Hölscher and H. Blügel Ab Initio Modeling of Noncontact Atomic Force Microscopy Imaging of Benzene on Cu(110) Surface International Journal of Quantum Chemistry, 2008 DOI: 10.1002/qua.21793
F. Pauly, J. K. Viljas, U. Huniar, M. Haefner et al. Cluster-based density-functional approach to quantum transport through molecular and atomic contacts New Journal of Physics, 10 2008 DOI: 10.1088/1367-2630/10/12/125019
Alexei Bagrets, Andreas Arnold and Ferdinand Evers Conduction Properties of Bipyridinium-Functionalized Molecular Wires J. Am. Chem.Soc., 2008 DOI: 10.1021/ja800459k
F. Pauly, J. K. Viljas, J. C. Cuevas and G. Schoen Density-functional study of tilt-angle and temperature-dependent conductance in biphenyl dithiol single-molecule junctions Physical Review B, 77(15) 2008 DOI: 10.1103/PhysRevB.77.155312
C. Li, A. Mishchenko, Z. Li, I. Pobelov et al. Electrochemical gate-controlled electron transport of redox-active single perylene bisimide molecular junctions Journal of Physics: Condensed Matter, 20(37) 2008 DOI: 10.1088/0953-8984/20/37/374122
Lazic Predrag, Nicolae Atodiresei, Alaei Mojtaba, Vasile Caciuc et al. JuNoLo - Julich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy Computer Physics Communications, 181(2):371-379 2008 DOI: 10.1016/j.cpc.2009.09.016
N. Atodiresei, V. Cacius, S. Bluegel and H. Hoelscher Manipulation of benzene on Cu(110) by dynamic force microscopy: An ab initio study Physical Review B, 77(15) 2008 DOI: 10.1103/PhysRevB.77.153408
D. Roosen, M. R. Wegewijs and W. Hofstetter Non-equilibrium dynamics of anisotropic large spins in the Kondo regime:Time-dependent numerical renormalization group analysis Phy.rev.Lett., 2008 DOI: 10.1103/PhysRevLett.100.087201
Samuel H. Weisbrod and Andreas Marx Novel strategies for the site-specific covalent labelling of nucleic acids The Royal Society of Chemistry, 2008 DOI: 10.1039/b809528k
N. Atodiresei, V. Cacius, J.-H. Franke and S. Bluegel Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study Physical Review B, 78(4) 2008 DOI: 10.1103/PhysRevB.78.045411
Isabel Fernandez Torrente, Katharina J. Franke and Jose Ignacio Pascual Spectroscopy of C-60 single molecules: the role of screening on energy level alignment Journal of Physics: Condensed Matter, 20(18) 2008 DOI: 10.1088/0953-8984/20/18/184001
Lars Mueller-Meskamp, Silvia Karthaeuser, Rainer Waser et al. Striped phase of mercaptoalkylferrocenes on Au(111) with a potential for nanoscale surface patterning Langmuir, 24(9):4577-4580 2008 DOI: 10.1021/la703504m
Benjamin Bornemann, Shou-Peng Liu, Artur Erbe et al. Thiolated nucleotides for immobilisation of DNA oligomers on gold surfaces ChemPhysChem, 9(9):1241-1244 2008 DOI: 10.1002/cphc.200800081
G.-Q. Li, U. Kleinekathöfer and M. Schreiber Treatment of laser-field effects on a molecular wire and its coupling to the leads Journal of Luminescene, 2008 DOI: 10.1016/j.jlumin.2007.11.053
2007
Articles:
Y. Mokrousov, N. Atodiresei, G. Bihlmayer et al. The interplay of structure and spin-orbit strength in the magnetism of metal-benzene sandwiches: from single molecules to infinite wires Nanotechnology, December 2007 DOI: 10.1088/0957-4484/18/49/495402
M. Thorwart, R. Egger and A.O. Gogolin Interaction-Induced Harmonic Frequency Mixing in Quantum Dots Physical Review Letters, November 2007 DOI: 10.1103/PhysRevLett.101.036806
Guang-Qi Li, Ulrich Kleinekathöfer and Michael Schreiber Treatment of laser-field effects on a molecular wire and its coupling to the leads Journal of Luminescene, November 2007 DOI: 0.1016/j.jlumin.2007.11.053
Chen Li, Ilya Pobelov, Thomas Wandlowski, Alexei Bagrets et al. Charge Transport in Single Au \| Alkanedithiol \| Au Junctions: Coordination Geometries and Conformational Degrees of Freedom Journal of the American Chemical Society, August 2007 DOI: 10.1021/ja0762386
E. G. Petrov, Ya.R. Zelinskyy, V. May and P. Hänggi Charge transmission through a molecular wire: The role of terminal sites for the current-voltage behavior J.Chem.Phys., 2007 DOI: 10.1063/1.2768521
N. Atodiresei, K. Schroeder and S. Bluegel Density-functional theory study on the arrangement of adsorbed formate molecules on Cu(110) Physical Review B, 75(11) 2007 DOI: 10.1103/PhysRevB.75.115407
N. Atodiresei, V. Caciuc, K. Schroeder and S. Blügel First-principles investigation of terephthalic acid on CU(110) Phys.Rev.B, 2007 DOI: 10.1103/PhysRevB.76.115433
2006
Articles:
Nicolae Atodiresei, Yuriy Mokrousov, Gustav Bihlmayer and Stefan Bluegel Magnetic anisotropy energies of metal-benzene sandwiches International Journal of Quantum Chemistry, 106(15):3208-3213 2006 DOI: 10.1002/qua.21139

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