Publications using Inelastica

Inelastica was used in the research publications listed below. Please help maintaining the list complete via a pull request or simply an email to thomas_frederiksen@ehu.eus.

  1. A. Ostovan, K. Z. Milowska, and C. J. García-Cervera, A twist for tunable electronic and thermal transport properties of nanodevices, Nanoscale (2024).

  2. S. Ghosh, P. Roy, A. Pramanik, and P. Sarkar, Photoinduced conductance and carrier switching in homoannulene ester derivatives: A theoretical exploration, Comput. Theor. Chem. 1233, 114509 (2024)

  3. D. Cho, and J. Y. Lee, Organic Stable Radical Oligomers as Spin Filters, J. Phys. Chem. C 127, 8256-8262 (2023)

  4. X. Wu, N. Néel, M. Brandbyge, and J. Kröger, Enhancement of Graphene Phonon Excitation by a Chemically Engineered Molecular Resonance, Phys. Rev. Lett. 130, 116201 (2023)

  5. Z. Jiang, K.-M. Yam, Y. S. Ang, N. Guo, Y. Zhang, H. Wang, and C. Zhang, Symmetry-driven half-integer conductance quantization in Cobalt-fulvalene sandwich nanowire, npj Computational Materials 9, 198 (2023)

  6. S. Tyagi, P. C. Rout, and U. Schwingenschlögl, High-performance junction-free field-effect transistor based on blue phosphorene, npj 2D Materials and Applications 6, 86 (2022)

  7. L. Ma, G. Tian, and J.-T. Lü, Switchable single-molecule electronic and thermoelectric device induced by light in a designed diarylethene molecule, Phys. Rev. B 106, 165416 (2022)

  8. Y. Liu, T. Frauenheim, and C. Yam, Carrier Multiplication in Transition Metal Dichalcogenides Beyond Threshold Limit, Adv. Sci. 9, 2203400 (2022)

  9. L. Watts, E.-A. Haidar, and C. Stampfl, Electron Transport Study of Hydrogen Peroxide Sensing with 2D Phosphorene and Molybdenum Disulfide, J. Phys. Chem. C 126, 15397-15404 (2022)

  10. V. Shukla, R. L. Kumawat, N. K. Jena, B. Pathak, and R. Ahuja, Electronic and Transport Properties of Bilayer Phosphorene Nanojunction: Effect of Paired Substitution Doping, ACS Appl. Electron. Mater. 3, 733-742 (2021)

  11. A. Ostovan, N. Papior, and S. S. Naghavi, Half-metallic porphyrin-based molecular junctions for spintronic applications, Phys. Rev. B 104, 235435 (2021)

  12. A. Notario-Estévez, X. López, and C. de Graaf, Computational study of the staircase molecular conductivity of polyoxovanadates adsorbed on Au(111), Dalton Trans. 50, 5540-5551 (2021)

  13. E.-A. Haidar, S. A. Tawfik, and C. Stampfl, Twist-Dependent Electron Charge Transfer and Transport in Phosphorene-Graphene Heterobilayers, J. Phys. Chem. C 125, 25886-25897 (2021)

  14. E.-A. Haidar, S. A. Tawfik, C. Stampfl, K. Hirao, K. Yoshizawa, T. Nakajima, K. A. Soliman, and A. M. El-Nahas, Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First-Principles Investigation, Adv. Theory Simul. 4, 2000203 (2021)

  15. H. Bi, C.-A. Palma, Y. Gong, K. Stallhofer, M. Nuber, C. Jing, F. Meggendorfer, S. Wen, C. Yam, R. Kienberger, M. Elbing, M. Mayor, H. Iglev, J. V. Barth, and J. Reichert, Electron-Phonon Coupling in Current-Driven Single-Molecule Junctions, J. Am. Chem. Soc. 142, 3384-3391 (2020)

  16. K. R. Nisioka, J. C. d. S. dos Santos, J. Del Nero, and C. A. B. da Silva, Electronic transport in zigzag PhaGraphene NanoRibbon doped with boron and nitrogen, Applied Surface Science 504, 144410 (2020)

  17. L. Ma, L.-L. Nian, and J.-T. Lü, Design and optimization of a heat engine based on a porphyrin single-molecule junction with graphene electrodes, Phys. Rev. B 101, 045410 (2020)

  18. A. Sampaio-Silva, S. Maciel Correa, J. Silva Carlos Alberto B., and J. Del Nero, Electronic transport and its inelastic effects for a doped phagraphene device, J. Appl. Phys. 128, 055104 (2020)

  19. J.-T. Lü, S. Leitherer, N. R. Papior, and M. Brandbyge, Ab initio current-induced molecular dynamics, Phys. Rev. B 101, 201406 (2020)

  20. A. Roohforouz, and A. Shokri, Low bias electron transport properties of the graphene-Ge2Sb2Te5 heterostructure device, Results in Physics 16, 102880 (2020)

  21. M. Moura-Moreira, D. Felipe Silva Ferreira, S. Liu, J. N. Fry, J. Del Nero, and H.-P. Cheng, Molecular junction by tunneling in 1D and quasi-1D systems, Journal of Physics: Condensed Matter 31, 445501 (2019)

  22. A. Roohforouz, and A. Shokri, Subthreshold electron transport properties of ultrathin film phase change material Ge2Sb2Te5, AIP Advances 9, 055120 (2019)

  23. A. Joshi, and C. N. Ramachandran, High-bias negative differential resistance effect in pure, doped and co-doped carbon nanotubes connected to boron nitride nanotubes, Physica E: Low-dimensional Systems and Nanostructures 113, 1-7 (2019)

  24. E.-A. Haidar, S. A. Tawfik, C. Stampfl, K. Hirao, K. Yoshizawa, S. H. El-Demerdash, T. Nakajima, and A. M. El-Nahas, Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies, Phys. Chem. Chem. Phys. 21 17859-17867 (2019)

  25. M. Mohr, T. Jasper-Toennies, T. Frederiksen, A. Garcia-Lekue, S. Ulrich, R. Herges, and R. Berndt, Conductance channels of a platform molecule on Au(111) probed with shot noise, Phys. Rev. B 99, 245417 (2019).

  26. E. Montes, G. Foti, and H. Vázquez, Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au–C links, Phys. Chem. Chem. Phys. 21, 1564-1571 (2019).

  27. T. Jasper-Toennies, A. Garcia-Lekue, T. Frederiksen, S. Ulrich, R. Herges and R. Berndt, High-conductance contacts to functionalized molecular platforms physisorbed on Au(111), J. Phys.: Condens. Matter 31, 18LT01 (2019).

  28. J. da Silva C. A. B., S. M. Côrrea, J. C. d. S. dos Santos, K. R. Nisioka, M. Moura-Moreira, Y.-P. Wang, J. Del Nero, and H.-P. Cheng, Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon, J. Appl. Phys. 124, 084303 (2018)

  29. A. E. Rossini, F. Gala, M. Chinappi, and G. Zollo, Peptide bond detection via graphene nanogaps: a proof of principle study, Nanoscale 10, 5928-5937 (2018)

  30. P. Roy, S. Biswas, A. Pramanik, and P. Sarkar, Substitution induced carrier switching in S,N-heteroacene molecular junctions: A first principle analysis, Chemical Physics Letters 708, 87-93 (2018)

  31. N. L. Zaitsev, P. Jakob, and R. Tonner, Structure and vibrational properties of the PTCDA/Ag(1 1 1) interface: bilayer versus monolayer, Journal of Physics: Condensed Matter 30, 354001 (2018)

  32. M. Azizi, and B. Ghavami, Charge transport in germanium doped phosphorene nanoribbons, RSC Adv. 8, 19479-19485 (2018)

  33. A. Ostovan, Z. Mahdavifar, and M. Bamdad, Length-dependence of conductance in benzothiadiazole molecular wires between graphene nanoribbon electrodes: Effect of conformational changes, Journal of Molecular Liquids 269, 639-649 (2018)

  34. N. P. Arasu, and H. Vázquez, Direct Au-C contacts based on biphenylene for single molecule circuits, Phys. Chem. Chem. Phys. 20, 10378-10383 (2018)

  35. E. Minamitani, N. Takagi, R. Arafune, T. Frederiksen, T. Komeda, H. Ueba, and S. Watanabe, Inelastic electron tunneling spectroscopy by STM of phonons at solid surfaces and interfaces, Prog. Surf. Sci. 93, 131-145 (2018)

  36. J. Guo, (Ed.), Single Molecule Vibrational Spectroscopy of Interfacial Water, In High Resolution Imaging, Spectroscopy and Nuclear Quantum Effects of Interfacial Water, Springer Theses. Springer, Singapore, pp. 73-82 (2018)

  37. J. Guo, X.-Z. Li, J. Peng, E.-G. Wang, and Y. Jiang, Atomic-scale investigation of nuclear quantum effects of surface water: Experiments and theory, Progress in Surface Science 92, 203-239 (2017)

  38. S. M. Corrêa, D. F. S. Ferreira, M. R. S. Siqueira, J. C. Reis-Silva, J. F. P. Leal, C. A. B. da Silva, and J. Del Nero, Investigation of electronic transport under mechanical strain in a molecular junction composed of a polyyne bridge connected to SWCNT electrodes, Phys. Chem. Chem. Phys. 19, 22078-22087 (2017)

  39. G. Foti, and H. Vázquez, Adsorbate-driven cooling of carbene-based molecular junctions, Beilstein J. Nanotechnol. 8, 2060-2068 (2017)

  40. A. Politano, D. Campi, D. Stradi, and G. Chiarello, Site-dependent lattice dynamics in periodically rippled graphene on Ru(0001), Europhysics Letters 118, 27007 (2017)

  41. A. Gustafsson, and M. Paulsson, STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis, Journal of Physics: Condensed Matter 29, 505301 (2017)

  42. B. de la Torre, M. Svec, G. Foti, O. Krejci, P. Hapala, A. Garcia-Lekue, T. Frederiksen, R. Zboril, A. Arnau, H. Vazquez, and P. Jelinek, Submolecular resolution by variation of inelastic electron tunneling spectroscopy amplitude and its relation to the AFM/STM signal, Phys. Rev. Lett. 119, 166001 (2017).

  43. E. Minamitani, R. Arafune, T. Frederiksen, T. Suzuki, S. M. F. Shahed, T. Kobayashi, N. Endo, H. Fukidome, S. Watanabe, and T. Komeda, Atomic-scale characterization of the interfacial phonon in graphene/SiC, Phys. Rev. B 96, 155431 (2017).

  44. T. Jasper-Tönnies, A. Garcia-Lekue, T. Frederiksen, S. Ulrich, R. Herges, and R. Berndt, Conductance of a freestanding conjugated molecular wire, Phys. Rev. Lett. 119, 066801 (2017).

  45. F. Mazzola, T. Frederiksen, T. Balasubramanian, P. Hofmann, B. Hellsing, and J. W. Wells, Strong electron-phonon coupling in the sigma band in graphene, Phys. Rev. B 95, 075430 (2017) [arXiv:1607.00939].

  46. E. Carbonell-Sanromà, P. Brandimarte, R. Balog, M. Corso, S. Kawai, A. Garcia-Lekue, S. Saio, S. Yamaguchi, E. Meyer, D. Sánchez-Portal, and J. I. Pascual, Quantum Dots embedded in graphene Nanoribbons by Chemical Substitution, Nano Lett. 17, 50 (2017).

  47. G. Foti and H. Vazquez, Interface Tuning of Current-Induced Cooling in Molecular Circuits, J. Phys. Chem. C 121, 1082 (2017).

  48. J. Guo, J.-T. Lü, Y. Feng, J. Chen, J. Peng, Z. Lin, X. Meng, Z. Wang, X.-Z. Li, E.-G. Wang, and Y. Jiang, Nuclear quantum effects of hydrogen bonds probed by tip-enhanced inelastic electron tunneling, Science 352, 321-325 (2016).

  49. G. Foti and H. Vazquez, Mapping the intramolecular contributions to the inelastic electron tunneling signal of a molecular junction, Phys. Rev. B 94, 045418 (2016).

  50. A. Gustafsson and M. Paulsson, Scanning tunneling microscopy current from localized basis orbital density functional theory, Phys. Rev. B 93, 115434 (2016).

  51. T. Gunst, T. Markussen, K. Stokbro, and M. Brandbyge, Inelastic vibrational signals in electron transport across graphene nanoconstrictions, Phys. Rev. B 93, 245415 (2016).

  52. N. Okabayashi, A. Gustafsson, A. Peronio, M. Paulsson, T. Arai, and F. J. Giessibl, Influence of atomic tip structure on the intensity of inelastic tunneling spectroscopy data analyzed by combined scanning tunneling spectroscopy, force microscopy, and density functional theory, Phys. Rev. B 93, 165415 (2016).

  53. G. Foti, and H. Vázquez, Tip-induced gating of molecular levels in carbene-based junctions, Nanotechnology 27, 125702 (2016).

  54. Y. Kitaguchi, S. Habuka, H. Okuyama, S. Hatta, T. Aruga, T. Frederiksen, M. Paulsson, and H. Ueba, Controlled switching of single-molecule junctions by mechanical motion of a phenyl ring, Beilstein J. Nanotechnol. 6, 2088-2095 (2015).

  55. Y. Kitaguchi, S. Habuka, H. Okuyama, S. Hatta, T. Aruga, T. Frederiksen, M. Paulsson, and H. Ueba, Controlling single-molecule junction conductance by molecular interactions, Scientific Reports 5, 11796 (2015).

  56. J.-T. Lü, R. B. Christensen, J.-S. Wang, P. Hedegård, and M. Brandbyge, Current-Induced Forces and Hot Spots in Biased Nanojunctions, Phys. Rev. Lett. 114, 096801 (2015).

  57. R. B. Christensen, T. Frederiksen, and M. Brandbyge, Identification of pristine and defective graphene nanoribbons by phonon signatures in the electron transport characteristics, Phys. Rev. B 91, 075434 (2015) [arXiv:1501.02266].

  58. G. Foti, D. Sánchez-Portal, A. Arnau, and T. Frederiksen, Role of k-point sampling in the supercell approach to inelastic electron tunneling spectroscopy simulations of molecular monolayers, Phys. Rev. B 91, 035434 (2015).

  59. G. Foti, H. Vázquez, D. Sánchez-Portal, A. Arnau, and T. Frederiksen, Identifying Highly-Conducting Au-C Links through Inelastic Electron Tunneling Spectroscopy, J. Phys. Chem. C 118, 27106-27112 (2014).

  60. A. Gustafsson, H. Ueba, and M. Paulsson, Theory of vibrationally assisted tunneling for hydroxyl monomer flipping on Cu(110), Phys. Rev. B 90, 165413 (2014).

  61. S. Achilli, G. F. Tantardini, and R. Martinazzo, Hydrogen-dimer lines and electron waveguides in graphene, Phys. Chem. Chem. Phys. 16, 17610-17616 (2014).

  62. T. Frederiksen, G. Foti, F. Scheurer, V. Speisser, and G. Schull, Chemical control of electrical contacts to sp2 carbon atoms, Nat. Commun. 5, 3659 (2014) [pdf].

  63. R. Emanuelsson, H. Löfås, J. Zhu R. Ahuja, A. Grigoriev and H. Ottosson, In Search of Flexible Molecular Wires with Near Conformer-Independent Conjugation and Conductance: A Computational Study, J. Phys. Chem. C 118, 5637–5649 (2014).

  64. J. -T. Lü, R. B. Christensen, G. Foti, T. Frederiksen, T. Gunst, and M. Brandbyge, Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation, Phys. Rev. B 89, 081405(R) (2014) [arXiv:1312.7625].

  65. H. Löfås, R. Emanuelsson, R. Ahuja, A. Grigoriev and H. Ottosson, Conductance through Carbosilane Cage Compounds: A Computational Investigation, J. Phys. Chem. C 117, 21692-21699 (2013).

  66. S. H. M. Jafri, H. Löfås, J. Fransson, T. Blom, A. Grigoriev, A. Wallner, R. Ahuja, H. Ottosson and K. Leifer, Identification of vibrational signatures from short chains of interlinked molecule-nanoparticle junctions obtained by inelastic electron tunnelling spectroscopy, Nanoscale, 5, 4673 (2013).

  67. H. Löfås, A. Orthaber, B. O. Jahn, A. M. Rouf, A. Grigoriev, S. Ott, R. Ahuja and H. Ottosson, New Class of Molecular Conductance Switches Based on the [1,3]-Silyl Migration from Silanes to Silenes, J. Phys. Chem. C 117 (21), 10909, (2013).

  68. Y. Kim, A. Garcia-Lekue, D. Sysoiev, T. Frederiksen, U. Groth, and E. Scheer, Charge Transport in Azobenzene-Based Single-Molecule Junctions, Phys. Rev. Lett. 109, 226801 (2012).

  69. R. Avriller and T. Frederiksen, Inelastic shot noise characteristics of nanoscale junctions from first principles, Phys. Rev. B 86, 155411 (2012), [arXiv:1209.3599].

  70. H. Okuyama, A. Shiotari, T. Kumagai, S. Hatta, T. Aruga, Y. Ootsuka, M. Paulsson, and H. Ueba, Modifying current-voltage characteristics of a single molecule junction by isotope substitution: OHOD dimer on Cu(110), Phys. Rev. B 85, 205424 (2012).

  71. Y. Ootsuka, T. Frederiksen, H. Ueba, and M. Paulsson, Vibrationally induced flip motion of a hydroxyl dimer on Cu(110), Phys. Rev. B 84, 193403 (2011) [arXiv:1111.2252v1].

  72. J.-T. Lü, P. Hedegård, and M. Brandbyge, Laser-like vibrational instability in rectifying molecular conductors, Phys. Rev. Lett. 107, 046801 (2011) [arXiv:1103.1990]

  73. A. Garcia-Lekue, D. Sanchez-Portal, A. Arnau, and T. Frederiksen, Simulation of inelastic electron tunneling spectroscopy of single molecules with functionalized tips, Phys. Rev. B 83, 155417 (2011) [arXiv:1103.4302]

  74. G. Schull, T. Frederiksen, A. Arnau, D. Sanchez-Portal, and R. Berndt, Atomic-scale engineering of electrodes for single-molecule contacts, Nature Nanotechnology 6, 23-27 (2011).

  75. F. D. Novaes, R. Rurali, and P. Ordejon, Electronic Transport between Graphene Layers Covalently Connected by Carbon Nanotubes, ACS Nano 4, 7596-7602 (2010).

  76. N. Okabayashi, M. Paulsson, H. Ueba, Y. Konda, and T. Komeda, Site Selective Inelastic Electron Tunneling Spectroscopy Probed by Isotope Labeling, Nano Lett. 10, 2950 (2010).

  77. M. Paulsson, T. Frederiksen, and M. Brandbyge, Molecular Electronics: Insight from First-Principles Transport Simulations, Chimia 64, 350 (2010).

  78. J.-T. Lü, M. Brandbyge, and P. Hedegård, Blowing the Fuse: Berry’s Phase and Runaway Vibrations in Molecular Conductors, Nano Lett. 10, 1657-1663 (2010).

  79. Y. F. Wang, J, Kröger, R. Berndt, H. Vázquez, M. Brandbyge, and M. Paulsson, Atomic-Scale Control of Electron Transport through Single Molecules, Phys. Rev. Lett. 104, 176802 (2010).

  80. J.-P. Gauyacq, F. D. Novaes, and N. Lorente, Magnetic transitions induced by tunneling electrons in individual adsorbed M-phthalocyanine molecules (M = Fe and Co), Phys. Rev. B 81, 165423 (2010).

  81. N. Okabayashi, M. Paulsson, H. Ueba, Y. Konda, and T. Komeda, Inelastic Tunneling Spectroscopy of Alkanethiol Molecules: High-Resolution Spectroscopy and Theoretical Simulations, Phys. Rev. Lett. 104, 077801 (2010).

  82. M. Engelund, J. Fürst, A.-P. Jauho, and M. Brandbyge, Localized Edge Vibrations and Edge Reconstruction by Joule Heating in Graphene Nanostructures, Phys. Rev. Lett. 104, 036807 (2010).

  83. L. Vitali, R. Ohmann, K. Kern, A. Garcia-Lekue, T. Frederiksen, D. Sánchez-Portal, and A. Arnau, Surveying molecular vibrations during the formation of metal-molecule nanocontacts, Nano Lett. 10, 657-660 (2010).

  84. C. R. Arroyo, T. Frederiksen, G. Rubio-Bollinger, M. Vélez, A. Arnau, D. Sánchez-Portal, and N. Agraït, Characterization of single-molecule pentanedithiol junctions by inelastic electron tunneling spectroscopy and first-principles calculations, Phys. Rev. B 81, 075405 (2010) [arXiv:1001.2392].

  85. G. Schull, T. Frederiksen, M. Brandbyge, and R. Berndt, Passing current through touching molecules, Phys. Rev. Lett. 103, 206803 (2009) [arXiv:0910.1281].

  86. T. Frederiksen, C. Munuera, C. Ocal, M. Brandbyge, M. Paulsson, D. Sánchez-Portal, and A. Arnau, Exploring the Tilt-Angle Dependence of Electron Tunneling across Molecular Junctions of Self-Assembled Alkanethiols, ACS Nano 3, 2073-2080 (2009).

  87. M. Paulsson, C. Krag, T. Frederiksen, and M. Brandbyge, Conductance of alkanedithiol single-molecule junctions: a molecular dynamics study, Nano Lett. 9, 117-121 (2009).

  88. T. Frederiksen, K. Franke, A. Arnau, G. Schulze, J. I. Pascual, and N. Lorente, Dynamic Jahn-Teller effect in electron transport through single C_{60} molecules, Phys. Rev. B 78, 233401 (2008), [arXiv:0804.3415].

  89. J. Fürst, M. Brandbyge, A.-P. Jauho, and K. Stokbro, Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms, Phys. Rev. B 78, 195405 (2008) [arXiv:0801.3997].

  90. M. Paulsson, T. Frederiksen, H. Ueba, N. Lorente, and M. Brandbyge, Unified Description of Inelastic Propensity Rules for Electron Transport through Nanoscale Junctions, Phys. Rev. Lett. 100, 226604 (2008) [arXiv:0711.3392].

  91. M. Paulsson and Mads Brandbyge, Transmission eigenchannels from nonequilibrium Green’s functions, Phys. Rev. B 76, 115117 (2007) [arXiv:0702295].

  92. T. Frederiksen, N. Lorente, M. Paulsson, and M. Brandbyge, From tunneling to contact: Inelastic signals in an atomic gold junction from first principles, Phys. Rev. B 75, 235441 (2007) [arXiv:0702176].

  93. T. Frederiksen, M. Paulsson, M. Brandbyge and A.-P. Jauho, Inelastic transport theory from first principles: methodology and application to nanoscale devices, Phys. Rev. B 75, 205413 (2007) [arXiv:0611562].

  94. T. Frederiksen, M. Paulsson, and M. Brandbyge, Inelastic fingerprints of hydrogen contamination in atomic gold wire systems, J. Phys. Conf. Ser. 61, 312-316 (2007) [arXiv:0608510].

  95. M. Paulsson, T. Frederiksen, and M. Brandbyge, Inelastic Transport through Molecules: Comparing First-Principles Calculations to Experiments, Nano Lett. 6, 258-262 (2006).

  96. M. Paulsson, T. Frederiksen, and M. Brandbyge, Modeling Inelastic Phonon Scattering in Atomic- and Molecular-wire Junctions, Phys. Rev. B 72, 201101(R) (2005); 75, 129901(E) (2007) [arXiv:0505473].

  97. T. Frederiksen, M. Brandbyge, N. Lorente, and A.-P. Jauho, Inelastic Scattering and Local Heating in Atomic Gold Wires, Phys. Rev. Lett. 93, 256601 (2004) [arXiv:0410700].