Publications

Preprints and recent submissions

  • Voltage-Induced Rearrangements in Atomic-Size Contacts
    M. Ring, D. Weber, P. Haiber, F. Pauly, P. Nielaba, and E. Scheer
    Nano Lett. (2020)
  • Giant anisotropic magnetoresistance in single-molecule junctions through orbital symmetry
    D. Li, F. Pauly, and A. Smogunov
    arXiv:2002.08678
  • Influence of electron-vibration interactions on electronic current noise of atomic and molecular junctions
    S. G. Bahoosh, M. A. Karimi, W. Belzig, E. Scheer, and F. Pauly
    arXiv:1912.13496
  • Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures
    D. Yadav, M. Trushin, and F. Pauly
    arXiv:1912.07480
  • Charge carrier thermalization in bulk and monolayer CdTe: A first principles study
    D. Yadav, F. Pauly, and Maxim Trushin
    arXiv:1910.05216
  • Variability of the thermal conductance of gold-alkane-gold single-molecule junctions studied using ab-initio and molecular dynamics approaches
    J. C. Klöckner and F. Pauly
    arXiv:1910.02443

Publications

Fabian Pauly
2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003

2020

J. Senkpiel, J. C. Klöckner, M. Etzkorn, S. Dambach, B. Kubala, W. Belzig, A. Levy Yeyati, J. C. Cuevas, Fabian Pauly, J. Ankerhold, C. R. Ast und K. Kern
Dynamical Coulomb blockade as a local probe for quantum transport

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Shai Mangel, Maxim Skripnik, Katharina Polyudov, Christian Dette, Tobias Wollandt, Paul Punke, Dongzhe Li, Roberto Urcuyo, Fabian Pauly, Soon Jung Jung und Klaus Kern
Electric-field control of single-molecule tautomerization

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Eric Linardy, Dinesh Yadav, Daniele Vella, Ivan A. Verzhbitskiy, Kenji Watanabe, Takashi Taniguchi, Fabian Pauly, Maxim Trushin und Goki Eda
Harnessing exciton–exciton annihilation in two-dimensional semiconductors

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A. Bauer, M. Maier, W. Schosser, J. Diegel, F. Paschke, Y. S. Dedkov, Fabian Pauly, R. Winter und M. Fonin
Tip-induced inversion of the chirality of a molecule's adsorption potential probed by the switching directionality

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2019

D. Yadav, Fabian Pauly und Maxim Trushin
Charge carrier thermalization in bulk and monolayer CdTe: a first principles study

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Arne Budweg, Dinesh Yadav, Alexander Grupp, Alfred Leitenstorfer, Maxim Trushin, Fabian Pauly und Daniele Brida
Control of excitonic absorption by thickness variation in few-layer GaSe

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Werner M. Schosser, Linda A. Zotti, Juan Carlos Cuevas und Fabian Pauly
Doping hepta-alanine with tryptophan: a theoretical study of its effect on the electrical conductance of peptide-based single-molecule junctions

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Valentina Sacchetti, J. Ramos-Soriano, Beatriz M. Illescas, M. Teresa González, Dongzhe Li, Lucía Palomino-Ruiz, Irene R. Márquez, Edmund Leary, Gabino Rubio-Bollinger, Fabian Pauly, Nicolás Agraït und Nazario Martín
Effect of charge-assisted hydrogen bonds on single-molecule electron transport

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S. G. Bahoosh, M. A. Karimi, W. Belzig, E. Scheer und Fabian Pauly
Influence of electron-vibration interactions on electronic current noise of atomic and molecular junctions

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Andreas Irmler und Fabian Pauly
Multipole-based distance-dependent screening of coulomb integrals

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Dinesh Yadav, Maxim Trushin und Fabian Pauly
Photocarrier thermalization bottleneck in graphene

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D. O. Möhrle, F. Müller, M. Matt, P. Nielaba und Fabian Pauly
Statistical analysis of electronic and phononic transport simulations of metallic atomic contacts

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Longji Cui, Sunghoon Hur, Zico Alaia Akbar, Jan C. Klöckner, Wonho Jeong, Fabian Pauly, Sung-Yeon Jang, Pramod Reddy und Edgar Meyhofer
Thermal conductance of single-molecule junctions

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D. Yadav, M. Trushin und Fabian Pauly
Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures

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Jeongmin Koo, Yeonsik Jang, León Martin, Dongku Kim, Hyunhak Jeong, Keehoon Kang, Woocheol Lee, Junwoo Kim, Wang-Taek Hwang, Dong Xiang, Elke Scheer, Mikhail Kabdulov, Thomas Huhn, Fabian Pauly und Takhee Lee
Unidirectional real-time photoswitching of diarylethene molecular monolayer junctions with multilayer graphene electrodes

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J. C. Klöckner und Fabian Pauly
Variability of the thermal conductance of gold-alkane-gold single-molecule junctions studied using ab-initio and molecular dynamics approaches

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2018

Samuel Bouvron, Romain Maurand, Alexander Graf, Philipp Erler, Luca Gragnaniello, Maxim Skripnik, Dirk Wiedmann, Clara Engesser, Cornelia Nef, Wangyang Fu, Christian Schönenberger, Fabian Pauly und Mikhail Fonin
Charge transport in a single molecule transistor probed by scanning tunneling microscopy

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Ruijiao Miao, Hailiang Xu, Maxim Skripnik, Longji Cui, Kun Wang, Kim G. L. Pedersen, Martin Leijnse, Fabian Pauly, Kenneth Wärnmark, Edgar Meyhofer, Pramod Reddy und Heiner Linke
Influence of quantum interference on the thermoelectric properties of molecular junctions

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Davide Stefani, Kevin J. Weiland, Maxim Skripnik, Chunwei Hsu, Mickael L. Perrin, Marcel Mayor, Fabian Pauly und Herre S. J. van der Zant
Large conductance variations in a mechanosensitive single-molecule junction

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Simon Lamowski, Charlie-Ray Mann, Felicitas Hellbach, Eros Mariani, Guillaume Weick und Fabian Pauly
Plasmon polaritons in cubic lattices of spherical metallic nanoparticles

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Andreas Irmler, Asbjörn M. Burow und Fabian Pauly
Robust periodic fock exchange with atom-centered gaussian basis sets

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J. C. Klöckner, J. C. Cuevas und Fabian Pauly
Transmission eigenchannels for coherent phonon transport

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2017

Lukas Gerhard, Kevin Edelmann, Jan Homberg, Michal Valášek, Safa G. Bahoosh, Maya Lukas, Fabian Pauly, Marcel Mayor und Wulf Wulfhekel
An electrically actuated molecular toggle switch

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Youngsang Kim, Safa G Bahoosh, Dmytro Sysoiev, Thomas Huhn, Fabian Pauly und Elke Scheer
Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

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F.-Q. Xie, X.-H. Lin, A. Gross, F. Evers, Fabian Pauly und Th. Schimmel
Multiplicity of atomic reconfigurations in an electrochemical Pb single-atom transistor

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Longji Cui, Wonho Jeong, Sunghoon Hur, Manuel Matt, Jan C. Klöckner, Fabian Pauly, Peter Nielaba, Juan Carlos Cuevas, Edgar Meyhofer und Pramod Reddy
Quantized thermal transport in single-atom junctions

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J. C. Klöckner, R. Siebler, J. C. Cuevas und Fabian Pauly
Thermal conductance and thermoelectric figure of merit of C60-based single-molecule junctions: electrons, phonons, and photons

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J. C. Klöckner, M. Matt, P. Nielaba, Fabian Pauly und J. C. Cuevas
Thermal conductance of metallic atomic-size contacts: phonon transport and Wiedemann-Franz law

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J. C. Klöckner, J. C. Cuevas und Fabian Pauly
Tuning the thermal conductance of molecular junctions with interference effects

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Manuel Matt, Jan C. Klöckner, Fabian Pauly und Peter Nielaba
Wärmefluss durch einzelne Atome

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2016

Karthiga Kanthasamy, Markus Ring, Dennes Nettelroth, Christoph Tegenkamp, Holger Butenschön, Fabian Pauly und Herbert Pfnür
Charge transport through ferrocene 1,1′-diamine single-molecule junctions

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M. A. Karimi, S. G. Bahoosh, M. Valášek, M. Bürkle, M. Mayor, Fabian Pauly und E. Scheer
Identification of the current path for a conductive molecular wire on a tripodal platform

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J. C. Klöckner, M. Bürkle, J. C. Cuevas und Fabian Pauly
Length dependence of the thermal conductance of alkane-based single-molecule junctions: an ab initio study

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Stefan Scheerer, Michael Linseis, Evelyn Wuttke, Sabrina Weickert, Malte Drescher, Oliver Tröppner, Ivana Ivanović-Burmazović, Andreas Irmler, Fabian Pauly und Rainer F. Winter
Redox-active tetraruthenium macrocycles built from 1,4-divinylphenylene-bridged diruthenium complexes

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M. A. Karimi, S. G. Bahoosh, M. Herz, R. Hayakawa, Fabian Pauly und E. Scheer
Shot noise of 1,4-benzenedithiol single-molecule junctions

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2015

Jianxi Liu, Tobias Wächter, Andreas Irmler, Peter G. Weidler, Hartmut Gliemann, Fabian Pauly, Veronica Mugnaini, Michael Zharnikov und Christof Wöll
Electric transport properties of surface-anchored metal-organic frameworks and the effect of ferrocene loading

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Marius Bürkle, Thomas J. Hellmuth, Fabian Pauly und Yoshihiro Asai
First-principles calculation of the thermoelectric figure of merit for [2,2]paracyclophane-based single-molecule junctions

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Philipp Erler, Peter Schmitt, Nicole Barth, Andreas Irmler, Samuel Bouvron, Thomas Huhn, Ulrich Groth, Fabian Pauly, Luca Gragnaniello und Mikhail Fonin
Highly ordered surface self-assembly of Fe4 single molecule magnets

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Charalambos Evangeli, Manuel Matt, Laura Rincón-García, Fabian Pauly, Peter Nielaba, Gabino Rubio-Bollinger, Juan Carlos Cuevas und Nicolás Agraït
Quantum thermopower of metallic atomic-size contacts at room temperature

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Floyd W. Hilty, Andrew K. Kuhlman, Fabian Pauly und Alexey T. Zayak
Raman scattering from a molecule–semiconductor interface tuned by an electric field: density functional theory approach

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Raúl García, M Ángeles Herranz, Edmund Leary, M Teresa González, Gabino Rubio Bollinger, Marius Bürkle, Linda A Zotti, Yoshihiro Asai, Fabian Pauly, Juan Carlos Cuevas, Nicolás Agraït und Nazario Martín
Single-molecule conductance of a chemically modified, π-extended tetrathiafulvalene and its charge-transfer complex with F4TCNQ

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Marius Bürkle, Fabian Pauly und Yoshihiro Asai
Thermoelectric transport from first-principles: biphenyl-based single-molecule junctions

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2014

L A Zotti, M Bürkle, Fabian Pauly, W Lee, K Kim, W Jeong, Y Asai, P Reddy und J C Cuevas
Heat dissipation and its relation to thermopower in single-molecule junctions

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R Chen, M Matt, Fabian Pauly, P Nielaba, J C Cuevas und D Natelson
Shot noise variation within ensembles of gold atomic break junctions at room temperature

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2013

C. Schirm, M. Matt, Fabian Pauly, J. C. Cuevas, P. Nielaba und E. Scheer
A current-driven single-atom memory

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M. Bürkle, T. Böhler, J. K. Viljas, A. Edtbauer, F. Weigend, G. Schön, E. Scheer und Fabian Pauly
Electron-vibration interactions in charge transport through metallic single-atom contacts

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Woochul Lee, Kyeongtae Kim, Wonho Jeong, Linda Angela Zotti, Fabian Pauly, Juan Carlos Cuevas und Pramod Reddy
Heat dissipation in atomic-scale junctions

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Marius Bürkle, Janne K. Viljas, Thomas J. Hellmuth, Elke Scheer, Florian Weigend, Gerd Schön und Fabian Pauly
Influence of vibrations on electron transport through nanoscale contacts

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Michal Vadai, Nirit Nachman, Matan Ben-Zion, Marius Bürkle, Fabian Pauly, Juan Carlos Cuevas und Yoram Selzer
Plasmon-induced conductance enhancement in single-molecule junctions

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2012

M. Bürkle, L. A. Zotti, J. K. Viljas, D. Vonlanthen, A. Mishchenko, T. Wandlowski, M. Mayor, G. Schön und Fabian Pauly
Ab initio study of the thermopower of biphenyl-based single-molecule junctions

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Youngsang Kim, Thomas J. Hellmuth, Dmytro Sysoiev, Fabian Pauly, Torsten Pietsch, Jannic Wolf, Artur Erbe, Thomas Huhn, Ulrich Groth, Ulrich E. Steiner und Elke Scheer
Charge transport characteristics of diarylethene photoswitching single-molecule junctions

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M. Bürkle, J. K. Viljas, D. Vonlanthen, A. Mishchenko, G. Schön, M. Mayor, T. Wandlowski und Fabian Pauly
Conduction mechanisms in biphenyl dithiol single-molecule junctions

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S. Bilan, L. A. Zotti, Fabian Pauly und J. C. Cuevas
Theoretical study of the charge transport through C60-based single-molecule junctions

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2011

Youngsang Kim, Thomas Julian Hellmuth, Marius Bürkle, Fabian Pauly und Elke Scheer
Characteristics of amine-ended and thiol-ended alkane single-molecule junctions revealed by inelastic electron tunneling spectroscopy

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L. A. Zotti, M. Bürkle, Y. J. Dappe, Fabian Pauly und J. C. Cuevas
Electronic transport through single noble gas atoms

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Fabian Pauly, J. K. Viljas, M. Bürkle, M. Dreher, P. Nielaba und J. C. Cuevas
Molecular dynamics study of the thermopower of Ag, Au, and Pt nanocontacts

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Douglas Natelson, Daniel R. Ward, Falco Hüser, Fabian Pauly, Juan Carlos Cuevas, David A. Corley und James M. Tour
Plasmons in nanoscale metal junctions: optical rectification and thermometry

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Artem Mishchenko, Linda A. Zotti, David Vonlanthen, Marius Bürkle, Fabian Pauly, Juan Carlos Cuevas, Marcel Mayor und Thomas Wandlowski
Single-molecule junctions based on nitrile-terminated biphenyls: a promising new anchoring group

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2010

F.-Q. Xie, F. Hüser, Fabian Pauly, Ch. Obermair, G. Schön und Th. Schimmel
Conductance of atomic-scale Pb contacts in an electrochemical environment

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Artem Mishchenko, David Vonlanthen, Velimir Meded, Marius Bürkle, Chen Li, Ilya V. Pobelov, Alexei Bagrets, Janne K. Viljas, Fabian Pauly, Ferdinand Evers, Marcel Mayor und Thomas Wandlowski
Influence of conformation on conductance of biphenyl-dithiol single-molecule contacts

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Daniel R. Ward, Falco Hüser, Fabian Pauly, Juan Carlos Cuevas und Douglas Natelson
Optical rectification and field enhancement in a plasmonic nanogap

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Linda A. Zotti, Thomas Kirchner, Juan-Carlos Cuevas, Fabian Pauly, Thomas Huhn, Elke Scheer und Artur Erbe
Revealing the role of anchoring groups in the electrical conduction through single-molecule junctions

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2008

Fabian Pauly, J K Viljas, U Huniar, M Häfner, S Wohlthat, M Bürkle, J C Cuevas und G Schön
Cluster-based density-functional approach to quantum transport through molecular and atomic contacts

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Fabian Pauly, J. K. Viljas, J. C. Cuevas und Gerd Schön
Density-functional study of tilt-angle and temperature-dependent conductance in biphenyl dithiol single-molecule junctions

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M. Kiguchi, O. Tal, S. Wohlthat, Fabian Pauly, M. Krieger, D. Djukic, J. C. Cuevas und J. M. van Ruitenbeek
Highly conductive molecular junctions based on direct binding of benzene to platinum electrodes

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Fabian Pauly, J. K. Viljas und J. C. Cuevas
Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives: a density functional study

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J. K. Viljas, Fabian Pauly und J. C. Cuevas
Modeling elastic and photoassisted transport in organic molecular wires: length dependence and current-voltage characteristics

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Sören Wohlthat, Fabian Pauly und Jeffrey R. Reimers
The conduction properties of α,ω-diaminoalkanes and hydrazine bridging gold electrodes

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M. Häfner, J. K. Viljas, D. Frustaglia, Fabian Pauly, M. Dreher, P. Nielaba und J. C. Cuevas
Theoretical study of the conductance of ferromagnetic atomic-sized contacts

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Sören Wohlthat, Fabian Pauly und Jeffrey R Reimers
Two-dimensional, phenanthroline-based, extended π-conjugated molecules for single-molecule conduction

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2007

S. Wohlthat, Fabian Pauly, J. K. Viljas, J. C. Cuevas und Gerd Schön
Ab initiostudy of charge transport through single oxygen molecules in atomic aluminum contacts

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J. K. Viljas, Fabian Pauly und J. C. Cuevas
Photoconductance of organic single-molecule contacts

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2006

Fabian Pauly, M. Dreher, J. K. Viljas, M. Häfner, J. C. Cuevas und P. Nielaba
Theoretical analysis of the conductance histograms and structural properties of Ag, Pt, and Ni nanocontacts

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2005

J. K. Viljas, J. C. Cuevas, Fabian Pauly und M. Häfner
Electron-vibration interaction in transport through atomic gold wires

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M. Dreher, Fabian Pauly, J. Heurich, J. C. Cuevas, E. Scheer und P. Nielaba
Structure and conductance histogram of atomic-sized Au contacts

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2004

M. Häfner, P. Konrad, Fabian Pauly, J. C. Cuevas und E. Scheer
Conduction channels of one-atom zinc contacts

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J.C. Cuevas, J. Heurich, Fabian Pauly, W. Wenzel und Gerd Schön
Towards a theory of electrical transport through atomic and molecular junctions

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2003

Fabian Pauly, O. Sandfuchs, F. Kaiser und M.R. Belić
High-modulation-depth effects in photorefractive wave mixing: influence on pattern formation and physical foundations

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J C Cuevas, J Heurich, Fabian Pauly, W Wenzel und Gerd Sch n
Theoretical description of the electrical conduction in atomic and molecular junctions

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