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    Archived pages: 167 . Archive date: 2013-03.

  • Title: quantrans.org: Home page
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  • Title: quantrans.org: Introduction
    Descriptive info: quantrans.. org.. > Introduction.. Home page.. Introduction.. Coordinators.. Projects 1.. Period.. Projects 2.. Projects 3.. Projects extension.. Meetings.. Guests.. News.. Recent Publications.. Imprint.. Quantum Transport at the Molecular Scale.. Molecular Electronics is recognized as a key candidate to succeed the silicon based technology once we have arrived at the end of the semiconductor roadmap.. The use of organic molecules in nanoscale nonlinear circuits offers many opportunities for new types of devices, which will differ in fabrication, functionality, and architecture.. But even the fundamental question how electrical current flows across a single molecule is not satisfactorily understood.. The common goal of this SPP is to strengthen the obligatory fundamental research activity in the field by combining different theoretical approaches, experimental techniques and to develop a full physical picture of molecular-scale charge transport.. Funding will be provided for the following subtopics:.. Molecular junction experiments:.. Different techniques to contact molecules have to be further developed, improved and calibrated.. In addition to present charge transport measurements, new probes and additional control parameters are requested such as inelastic tunneling spectroscopy, the controlled treatment of environmental coupling, noise, and light-induced phenomena in transport.. Scanning-probe experiments with molecules on surfaces:.. Experiments are requested, which correlate detailed spatial information (including engineering of the molecule-substrate coupling) with electronic transport properties.. In addition, tip  ...   physics (quantum dots) and theoretical chemistry (intramolecular charge transfer) are to be adapted to the molecular electronics context.. In particular, this implies that analytical approaches and solutions should be developed by explicitly considering molecular properties and by accessing new parameter regimes appropriate for molecules.. First-principle-based atomistic approaches to quantum transport.. of complete molecular devices (including coupling to leads/substrates) are highly requested to feed the model calculations in the SPP and to achieve a predictive power relevant to experiment.. This includes Density-Functional-Theory methods with improved functionals and more advanced many-particle/quasiparticle methods for accurate calculations of energies, couplings, and conductances.. While the molecule itself has to be treated as a strongly inhomogeneous many-body system, the coupling to the leads induces nonequilibrium conditions.. Finally, the environmental embedding known to influence the transport through the molecule in experiment should be addressed.. Architecture:.. Alternative routes to electronic circuitry, which meet special conditions for molecular devices, should be part of the PP as well.. Not supported are systems with all-carbon molecules (fullerenes/nanotubes) and inorganic clusters, except that they are used as a tool for transport across organic molecules.. Further, purely synthetic chemistry projects will not be funded, the immediate connection to transport experiments is requested.. Molecular films are of interest only when charge transport across molecules in self-assembled mono-layers is studied..

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  • Title: quantrans.org: Coordinators
    Descriptive info: > Coordinators.. Prof.. Dr.. Thomas Frauenheim.. BCCMS, Bremen Center for Computational Materials Science, University of Bremen.. Room:.. TAB Building, 3.. 27.. Phone:.. 0421-218-62340 (-62341 secretary).. Fax:.. 0421- 218-4764.. Email:.. frauenheim@bccms.. uni-bremen.. de.. Website:.. Klaus Richter.. Universität Regensburg, Institut für Theoretische Physik.. 4.. 1.. 33.. 0941-943-2029 (-2030 secretary).. 0941-943-4382.. Klaus.. Richter@physik.. uni-regensburg.. Heiko Weber.. Lehrstuhl für Angewandte Physik (LAP).. 00.. 137.. +49-9131-85-28421.. +49-9131-85-28423.. heiko.. weber@physik.. uni-erlangen.. Gabriela Berger (Assistant of coordination).. 26.. 0421-218-62344.. gabriela.. berger@bccms..

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  • Title: quantrans.org: Projects 1. Period
    Descriptive info: > Projects 1.. Projects.. First Period.. PD Dr.. J.. Ankerhold.. Charge transfer through molecular junctions with superconducting electrodes.. H.. Butenschön,.. Pfnür,.. C.. Tegenkamp.. Molecular transport through single molecules between eplitaxially grown contacts.. G.. Cuniberti,.. M.. Elstner.. Quantum Transport in DNA-based Molecular Wires.. W.. Domcke,.. Thoss.. Theory and simulations of vibrationally inelastic electron transport through molecular bridges.. R.. Egger,.. Thorwart.. Iterative path-integral simulations of molecular quantum transport.. A.. Erbe.. Fabrication of well-defined nanoscale electrodes for stable and reproducible contacts to small molecular ensembles.. T.. Frauenheim.. PRIME - Paderborn Initiative on Molecular Electronics: Atomistic approaches towards quantum transport dynamics across single molecules: break junktions and surface adsorbed geometries.. P.. Hänggi,.. S.. Kohler.. Electron transport through molecules: The role of coherent excitations, vibrational modes, and.. Coulomb interaction.. Holleitner,.. F.. Simmel.. Carbon Nanotubes as MesosopicContacts to single Molecules.. Karthäuser,.. N.. Atodiresei,.. Blügel.. Structural and electron transport  ...   and transport measurements with controllable electrodes.. Nilius.. Differential conductance measurements of single test molecules on various supports by lowtemperature STM to quantify the influence of molecule-support and inter-molecular interactions on a molecular electronic system.. von Oppen.. Novel Quantum Transport Phenomena in Molecular Junctions.. Pascual.. Investigation of elastic and inelastic electronic transport through single molecules on metal and semiconductor surfaces using scanning tunneling microscopy.. Reichert.. Raman Spectroskopy on Single Molecule Junctions.. K.. Richter,.. Grifoni.. Crossover from coherent transport to single-electron tunneling in π-conjugated molecular junctions.. Ruben,.. Weber.. Inducing Charge States in Single-Molecule Junctions.. Schoeller,.. Wegewijs.. Vibration-assisted co-tunneling through single molecules.. L.. Vitali,.. Kern,.. Wahl.. Local control of single-molecule conductivity probed by scanning tunneling microscopy and spectroscopy.. Wandlowski,.. Würthner.. Charge Transport through Perylene Bisimide Molecular Junctions at Electrified Solid/Liquid Interfaces.. D.. Wortmann,.. Y.. Mokrousov.. Describing the spin-polarized transport in molecular junctions by ab-initio calculations..

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  • Title: quantrans.org: Projects 2. Period
    Descriptive info: > Projects 2.. Second Period.. Cuniberti,.. Rohlfing,.. Tautz.. Tunable transport by controlling the structure of a STM molecular junction: synchronizing theory and experiments.. Niehaus.. BETA - Bremen Initiative on Electronic Transport in Advanced Materials: Atomistic approaches towards quantum transport dynamics across single molecules: break junc-tions and surface adsorbed geometrie.. s.. Hänggi,.. Electron transport through molecules: The role of coherent excitations, vibrational modes,.. Coulomb interaction, noise-induced dynamics, shot noise, charge and heat transfer.. I.. Carmeli,.. Molecular Circuits for Optoelectronics utilizing Carbon Nanotubes.. Scheer,.. Pascual.. Mechanisms of vibrational assisted  ...   contacts: mechanical, electric, and thermoelectric properties.. The electronic transport in single molecules, covalently linked to a metallic substrate and a SNOM Tipp, will be studied by inelastic scattering methods.. Repp.. The implementation of force detection in experiments on electron transport through single molecules.. Richter,.. Coherent transport, single-electron tunneling and switching in π-conjugated molecular junctions.. Ruben,.. Magnetic States in Double Metal Ion Single-Molecule Junctions.. Quantum fluctuation and dissipation effects in vibration-assisted single-molecule transport.. Kern,.. Würthner,.. Evers.. Charge Transport through Perylene Bisimide Molecular Junctions at Electrified.. Solid/Liquid Interfaces II.. Wortmann,..

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  • Title: quantrans.org: Projects 3. Period
    Descriptive info: > Projects 3.. Third Period.. Quantum transport in DNA-based molecular wires: Towards a realistic description of charge transport and dynamics in complex molecular systems.. PD F.. Signatures of the individual properties of single molecules in their transport characteristics:magnetism, ¼-stacking, light emission.. BITT - Bremen Initiative on Time-dependent Transport: Atomistic approaches towards.. photo-induced quantum transport dynamics across single molecules.. Häusler.. Charge and heat transport through molecules: The role of coherent excitations, molecular.. wire heat ratchets, shot noise for heat and charge, thermoelectric phenomena, electron-phonon.. interaction, vibrational modes, exciton-assisted transport.. Effects of  ...   apertureless SNOM tip and a OFET subtrate.. Grifoni,.. Donarini.. Vibration effects, intramolecular interference and switching in interacting molecular junctions.. Schmitteckert,.. Dynamical phenomena in transport through single molecules: transients, noise and dissipation.. Ch.. Strunk,.. -A.. Wagenknecht.. Charge transport through individual perylene-bisimide DNA aggregates using single-walled carbon nanotubes as contact leads.. Thorwart,.. Nalbach.. Molecular nanosensors based on molecular quantum transport.. Wahl,.. Kern.. Wegewijs,.. Splettstößer.. Adiabatic time-dependent transport through single molecule.. transistors: interaction- and higher-order tunneling eff ects.. Würthner,.. Th.. Wandlowski.. Charge Transport through Perylene Bisimide Molecular.. Junctions at Electrified Solid/Liquid Interfaces III..

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  • Title: quantrans.org: Projects extension
    Descriptive info: > Projects extension.. Summary talks.. Login (projects for quantrans extension).. User login.. Enter your username and password here in order to log in on the website:.. Username:.. Password:..

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  • Title: quantrans.org: Meetings
    Descriptive info: > Meetings.. Cecam 09.. Int.. WE Heraeus.. SPP 1243 Midterm Meeting.. gDFTB Workshop.. Meetings 2013.. International CECAM Workshop.. Molecular Electronic: Quo Vadis?.. March 4.. th.. - 8.. , 2013.. House of Science, Downtown / BCCMS, University Campus.. further information.. Website.. Meetings 2012.. Topological Materials.. August 13.. - 17.. , 2012.. Bremen, Downtown/ BCCMS University Campus, TAB - Building.. Website.. Graphene: from Band Structure to Many-Body Physics.. September 3.. rd.. - 7.. Bremen, BCCMS University Campus, TAB - Building/Downtown.. International Workshop.. Defects and Surfaces in Electronic Materials.. September 14.. BCCMS University Campus, TAB - Building.. website.. Future challenges in CO2 Reduction.. October 08.. - 12.. BCCMS, University Campus / House of Science, Downtown.. Meetings 2011.. Progress and Future Chanllenges in Computational Materals Science.. March 28.. - 30.. , 2011.. BCCMS University Campus.. Spectroscopy and Quantum Phenomena in Large Molecular Aggregates.. June 27.. - July 1.. st.. Perspectives and Challenges of Many-Particle Methods.. September 19.. - 23.. Photo-mmets Electrocatalysis:United We Split(.. Water).. October 4.. Delmenhorst, Hanse-Wissenschaftskolleg (Institute for Advanced Study).. Perspectives  ...   for all Seasons: Multifunctionality of an Undercover Semiconductor.. September 06.. - 10.. , 2010.. House of Science Downtown / BCCMS University Campus.. Approximate Quantum-Methods: Advances, Challenges Perspectives.. September 20.. - 24.. Meetings 2009.. Quantum Transport on the Molecular Scale.. - 18.. , 2009.. further information:.. ,.. Talks Posters.. Elektronischer Transport durch Moleküle.. Mini-Symposium, May 6.. , 2009.. University of Konstanz.. Program.. Meetings 2008.. International WE Heraeus Physics School.. Functional Hybrid Materials Design.. June 16.. - 27.. , 2008.. Talks.. Molecular Electronics.. Miniworkshop, March 04.. Meetings 2007.. SPP 1243.. 1.. Midterm Meeting.. June 24th - June 27th.. at the Jacobs University Bremen.. program and participants.. Meetings 2006.. 371.. WE-Heraeus Seminar.. Quantum transport at the molecular scale.. May 29 - June 1, 2006.. in Bad Honnef (Germany).. for further information:.. http://www.. lap.. physik.. de/heraeus-371/index.. htm.. December 1st, 2006.. at the Bremen Center for Computational Materials Science.. program.. talks.. New paradigms in the simulation of electronic devices.. Aldo Di Carlo, University of Rome Tor Vergata.. November, 30th, 2006, 15:15,.. Hörsaal H3, Gebäude NW1..

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  • Title: quantrans.org: Guests
    Descriptive info: > Guests..

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  • Title: quantrans.org: News
    Descriptive info: > News.. Outcome of the CECAM Workshop.. Quantum Transport on the Molecular Scale.. Summary.. The common goal of this workshop was to bring together computational groups from the two major branches of model approaches and atomistic simulations with experimental groups, in order to discuss and define possible interconnections and regions of common interest.. The composition of the scientific program with 15 experimental and 25 theoretical invited talks reflects this ambition.. The format of the meeting, with no parallel sessions and with ample time for discussion and opportunities to exchange ideas, was also designed with that purpose in mind.. Several key lectures on contemporary measurements have presented their results in order to uncover remaining and new challenges for the theory of molecular conduction.. Participants from both the experimental and computational-theoretical side have attended the workshop with high resonance.. Topics of discussion included.. The role of electron correlation.. Steady state versus time-dependent approaches.. Theory and experiment on novel phenomenology: noise, non-linear response, optical and thermal /thermoelectric effects.. Control and functionality of molecular junctions.. Redox molecular junctions.. Single molecule magnetism and spintronics.. On the experimental side, the field of single-molecule contacts has been successful in contacting individual molecules using various techniques like mechanically controlled break junctions, electromigrated break junctions, nanoparticle dimers, Scanning tunneling microscopes in a much better reproducible way.. The parameters in experiments range from ultralow temperatures to room temperature, with experiments in vacuum, in solvent or in electrolyte.. Each technique has shown advantages and limitations.. However, a full physical picture of molecular-scale charge transport becomes only accessible by careful comparison of the entity of available data and in correlating experimental results with computational predictions.. Simultaneously, the community has experienced that structure property relationships are very interesting on the qualitative level, but have difficulties in reproducing results due to the nearly unavoidable sample-to-sample fluctuations.. This is also a major handicap for delivering reliable data for the comparison with theoretical predictions.. Techniques to master these problems have matured and now noise, Kondo physics, molecular magnetism, molecular spin crossover and other effects become visible on the single-molecule level, which is a very desirable development for addressing  ...   to computations intended to be quantitative in nature.. Bringing all of these groups together, for an intense discussion of five days, was extremely successful.. Assessment of the results and impact of the event on the future direction of the field.. As the 21st century begins, science in many areas has gotten to the point where we hope to be able to control, as well as measure, what nature does.. In the particular areas of molecular charge transport and spintronics, difficulties come about because the systems are by their nature far from equilibrium (the molecule sees two different voltages at the two different electrodes, or at three different electrodes when gating occurs).. We then are left with a non-equilibrium problem, for which the variational principle is invalid, and really only quantum kinetics remains as a rigorous approach.. This rigorous approach was utilized throughout the workshop, and difficulties were brought out (applicability of and improvements to density functional theory, basis set issues, vibronic issues, etc.. ).. The close comparison with some of the very best experimentalists in the world made this a much more interesting workshop than it would have been without the experimentalists there the experimental people continually bothered the theorists about the details, because some of the details did not agree with the experiments.. The future direction of this area is clearly going along two pathways.. The first is towards generalization to systems that are more than one single molecule, such as adlayer films, photoconduction, and energy capture in solar cells.. The second is going to be single molecule and single nanoparticle transport, with or without magnetic field effects.. Both of these will require appropriate theoretical methodologies.. This workshop certainly put density functional theory, including tight binding density functional theory, into everybody s consciousness as one of the best ways to go after these problems.. Nevertheless, there need to be continuing workshops (perhaps approaching the value of this one!) to work out how to extend the current density functionals towards more accurate representations, and how to mix in things like indirect pathways, quantum coherence, noise measurements, and quantum states rather than quantum levels..

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  • Title: quantrans.org: Recent Publications
    Descriptive info: > Recent Publications.. Year:.. All.. ::.. 2006.. 2007.. 2008.. 2009.. 2010.. References.. Articles:.. Lazic.. Atodiresei.. Alaei.. V.. Caciuc.. et al.. JuNoLo - Julich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy.. Computer Physics Communications,.. Februar 2010.. DOI:.. 10.. 1016/j.. cpc.. 2009.. 09.. 016.. Kang.. and.. Scheer.. Observation of negative differential resistance in DNA molecular junctions.. Appl.. Phys.. Lett.. ,.. Januar 2010.. 1063/1.. 3291113.. Felix von Oppen.. Torsten Karzig.. Signatures of critical full counting statistics in a quantum-dot chain.. arXiv.. org,.. 1103/PhysRevB.. 81.. 045317.. Edgar A.. Osorio.. Mario Ruben.. Jean M.. Lehn.. Herre S.. 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.. Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle.. Physical Review B,.. 81.. (4).. 045401.. Katharina F.. Franke.. Gunnar Schulze.. Jose Ignacio  ...   controlled magnetic anisotropy in a single molecule.. Nature,.. submitted.. Liu.. Weisbrod.. Z.. Tang.. Marx.. Electrical transport through G-quadruplex DNA directly measured with mechanically controllable break junction electrodes.. Angewandte Chemie,.. Zotti L.. Kirchner Th.. Cuevas J.. Pauly F.. Revealing the role of anchoring groups in the electrical conduction through single molecule junctions.. A.. Ryndyk.. D'Amico.. Richter.. Single-spin polaron memory effect.. Rev.. B,.. Eliasen A.. Paaske J.. Flensberg K.. Smerat S.. Transport via coupled states in a C60 peapod quantum dot.. Nano Lett.. Kwapinski.. Hänggi.. Dynamically broken symmetry in periodically gated quantum dots: charge accumulation and dc-current.. Ukrainian J.. to be published.. Padurariu.. Amin.. Laser-Assisted Electron Transport in Nanoscale Devices, in Nonlinear Dynamics of Nanosystems.. Wiley-VCH,.. Scheer E.. Molecular electronics: An intrduction to theory and experiment.. world Scientific,.. Samuel H.. Andreas Marx.. Synthesis of Water Soluble Phosphinophenol for Traceless Staudinger Liga-tion.. Template for SYNLETT and SYNTHESIS,.. Export as:.. BibTeX.. XML..

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