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Smeagol Method

  1. Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition, Ivan Rungger and Stefano Sanvito, Phys. Rev. B. 78, 035407 (2008), Also cond-mat/0712.1369 [Abs]
  2. Theoretical and Computational Aspects of electronic transport at the Nanoscale, Alexandre Reily Rocha, PhD Thesis, University of Dublin, Trinity College 2007 [Download]
  3. Spin and Molecular Electronics in Atomically-Generated Orbital Landscapes, Alexandre Reily Rocha, Victor Garcia-Suarez, Steve W. Bailey, Colin J. Lambert, Jaime Ferrer and Stefano Sanvito, Phys. Rev. B. 73, 085414 (2006), Also cond-mat/0510083. [abs, Download]
  4. Towards Molecular Spintronics, Alexandre Reily Rocha, Victor Garcia-Suarez, Steve W. Bailey, Colin J. Lambert, Jaime Ferrer and Stefano Sanvito, Nature Materials 4, 335 (2005). [abs, Download]

Smeagol Publication

2011

  1. Long-range electron tunnelling in oligo-porphyrin molecular wires . Gita Sedghi, V’ctor M. Garc’a-Su‡rez, Louisa J. Esdaile, Harry L. Anderson, Colin J. Lambert, Santiago Mart’n,Donald Bethell, Simon J. Higgins, Martin Elliott, Neil Bennett, J. Emyr Macdonald and Richard J. Nichols, Nature Nanotechnology 6, 517 (2011) [Abs]
  2. Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms . A Garc’a-Fuente, V. M. Garc’a-Su‡rez, J. Ferrer and A. Vega, J. Phys.: Condens. Matter 23, 265302 (2011) [Abs]
  3. Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms . Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito and Shimin Hou, J. Chem. Phys. 134, 244704 (2011) [Abs]
  4. Gas Sensing with Au-Decorated Carbon Nanotubes. Zeila Zanolli, Radouane Leghrib, Alexandre Felten, Jean-Jacques Pireaux, Eduard Llobet and Jean-Christophe Charlier, ACS Nano 5, 4592 (2011) [Abs]
  5. Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from First Principles. Jariyanee Prasongkit, Anton Grigoriev, Biswarup Pathak, Rajeev Ahuja and Ralph H. Scheicher, Nano Lett. 11, 1941 (2011) [Abs]
  6. Electronic transport properties of ascorbic acid and nicotinamide adsorbed on single-walled carbon nanotubes. Vivian M. de Menezes, Alexandre R. Rocha, Ivana Zanella, Ronaldo Mota, Adalberto Fazzio and Solange B. Fagan, Chem. Phys. Lett. 506, 233 (2011) [Abs]
  7. Electrical transport through a mechanically gated molecular wire. C. Toher, R. Temirov, A. Greuling, F. Pump, M. Kaczmarski, G. Cuniberti, M. Rohlfing and F. S. Tautz, Phys. Rev. B 83, 155402 (2011) [Abs]
  8. Prediction of large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier. Nuala M. Caffrey, Thomas Archer, Ivan Rungger and Stefano Sanvito, Phys. Rev. B 83, 125409 (2011) [Abs]
  9. Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads. Renato Borges Pontes, Alexandre Reily Rocha, Stefano Sanvito, Adalberto Fazzio and Antnio Jos Roque da Silva, ACS Nano 5, 795 (2011) [Abs]
  10. Tuning the transport properties of a (C60)2 bridge with electron and hole dopings. X. H. Zheng, X. L. Wang, Z. X. Dai, and Z. Zeng, J. Chem. Phys. 134, 044708 (2011) [Abs]

2010

  1. Anomalous I-V curve for mono-atomic carbon chains. Bo Song, Stefano Sanvito and Haiping Fang, New J. Phys. 12, 103017 (2010) [Abs]
  2. Low-bias conductance of single benzene molecules contacted by direct Au-C and Pt-C bonds . Guohui Ma, Xin Shen, Lili Sun, Ruoxing Zhang, Peng Wei, Stefano Sanvito and Shimin Hou, Nanotechnology 21, 495202 (2010) [Abs]
  3. Half-Metallic Sandwich Molecular Wires with Negative Differential Resistance and Sign-Reversible High Spin-Filter Efficiency. Lu Wang, Xingfa Gaoà, Xin Yan, Jing Zhou, Zhengxiang Gao, Shigeru Nagase, Stefano Sanvito, Yutaka Maeda, Takeshi Akasaka, Wai Ning Me, and Jing Lu, J. Phys. Chem. C 114, 21893 (2010) [Abs]
  4. Molecular Bridging of Silicon Nanogaps. Geoffrey J. Ashwell, Laurie J. Phillips, Benjamin J. Robinson, Barbara Urasinska-Wojcik, Colin J. Lambert, Iain M. Grace, Martin R. Bryce, Rukkiat Jitchati, Mustafa Tavasli, Timothy I. Cox, Ian C. Sage, Rachel P. Tuffin, and Shona Ray, ACS Nano 4, 7401 (2010) [Abs]
  5. Carbon Nanotube Archimedes Screws. L. Oroszlany, V. Zolyomi and C.J. Lambert, ACS Nano 4, 7363 (2010) [Abs]
  6. Computational modeling of a carbon nanotube-based DNA nanosensor. R. Kalantari-Nejad, M. Bahrami, H. Rafii-Tabar, I. Rungger and S. Sanvito, Nanotechnology 21, 445501 (2010) [Abs]
  7. Quantum Spin Transport in Carbon Chains. Zeila Zanolli, Giovanni Onida and J.-C. Charlier, ACS Nano 4, 5174 (2010) [Abs]
  8. Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands . C. D. Pemmaraju, I. Rungger, X. Chen, A.R. Rocha and S. Sanvito, Phys. Rev. B 82, 125426 (2010) [Abs]
  9. Spin transport properties of 3d transition metal(II) phthalocyanines in contact with single-walled carbon nanotube electrodes . Xin Shen, Lili Sun, Zelong Yi, Enrico Benassi, Ruoxing Zhang, Ziyong Shen, Stefano Sanvito and Shimin Hou, Phys. Chem. Chem. Phys. 12, 10805 (2010) [Abs]
  10. Realistic calculations of carbon-based disordered systems . A.R. Rocha, Mariana Rossi, A.J.R. da Silva and A. Fazzio, J. Phys. D: Appl. Phys. 43, 374002 (2010) [Abs]
  11. The conductance and stability of fused dithia-heterocyclic compounds contacted with gold and platinum electrodes . Guohui Maa, Lili Suna, Ruoxing Zhanga, Ziyong Shena and Shimin Hou, Chem. Phys. 375, 67 (2010) [Abs]
  12. Identifying Diversity in Nanoscale Electrical Break Junctions. S. Martin, I. Grace, M.R. Bryce, C. Wang, R. Jitchati, A.S. Batsanov, S.J. Higgins, C.J. Lambert and R.J. Nichols, J. Am. Chem. Soc. 132, 9157 (2010) [Abs]
  13. First-principles calculation on the conductance of ruthenium-quasi cumulene-ruthenium molecular junctions. Jing Ning, Xin Shen, Zi-yong Shen, Xing-yu Zhao and Shimin Hou, Frontiers of Physics in China 4, 398 (2010) [Abs]
  14. Disorder-based graphene spintronics. A.R. Rocha, T.B. Martins, A. Fazzio and A.J.R. da Silva, Nanotechnology 21, 345202 (2010) [Abs]
  15. Electronic transport across S9 sulfur clusters. Jing-Xin Yu, Xiang-Rong Chen and S. Sanvito, Phys. Rev. B 82, 085415 (2010) [Abs]
  16. Quantum conductance of a single magnetic atom: An ab initio study. Kun Tao, I, Rungger, S. Sanvito and V. S. Stepanyuk, Phys. Rev. B 82, 085412 (2010) [Abs]
  17. Transport properties of copper phthalocyanine based organic electronic devices. C. Schuster, M. Kraus, A. Opitz, W. Britting and U. Eckern, Eur. Phys. J. Special Topics 181, 117 (2010) [Abs]
  18. Finite-bias electronic transport of molecules in a water solution. I. Rungger, X. Chen, U. Schwingenschlšgl and S. Sanvito, Phys. Rev. B 81, 235407 (2010) [Abs]
  19. Can Single-Atom Change Affect Electron Transport Properties of Molecular Nanostructures such as C60 Fullerene?. Xiaoliang Zhong, Ravindra Pandey, Alexandre Reily Rocha and Shashi P. Karna, J. Phys. Chem. Lett. 1, 1584 (2010) [Abs]
  20. Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule. Anders Odell, Anna Delin, Brje Johansson, Ivan Rungger and Stefano Sanvito, ACS Nano 4, 2635 (2010) [Abs]
  21. Modification of the electronic transport in Au by prototypical impurities and interlayers. M. M. Fadlallah, C. Schuster, U. Eckern and U. Schwingenschlogl, Eur. Phys. Lett. 98, 47003 (2010) [Abs]
  22. Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence. A. Bilic, Z. Crljen, B. Gumhalter, J.D. Gale, and S. Sanvito, Phys. Rev. B 81, 155101 (2010) [Abs]
  23. Selection of single-walled carbon nanotubes according to both their diameter and chirality via nanotweezers. J. Zhou, H. Li, J. Lu, G.F. Luo, L. Lai, R. Qin, L. Wang, S. Nagase, Z.X. Gao, W.N. Mei, G.P. Li, D.P. Yu and S. Sanvito, Nano Res 3, 296 (2010) [Abs]
  24. Effects of bonding type and interface geometry on coherent transport through the single-molecule magnet Mn12. K. Park, S. Barraza-Lopez, V.M. Garcia-Suarez and J. Ferrer, Phys. Rev. B 81, 125447 (2010) [Abs]
  25. Quantum Transport in Graphene Nanoribbons: Effects of Edge Reconstruction and Chemical Reactivity. S.M.-M. Dubois, A. Lopez-Bezanilla, A. Cresti, F. Triozon, B. Biel, J.-C. Charlier and S. Roche, ACS Nano 4, 1971 (2010) [Abs]
  26. Spin transport in carbon nanotubes with magnetic vacancy-defects. Z. Zanolli and J.-C. Charlier, Phys. Rev. B 81, 165406 (2010) [Abs]
  27. Ab initio study of the electron transport in dithienylethene photochromic molecules attached to gold leads. A. Bilic, Z. Crljen, B. Gumhalter, J.D. Gale, I. Rungger and S. Sanvito, Phys. Rev. B 81, 155101 (2010) [Abs]
  28. Ab initio study of the electron transport in dithienylethene photochromic molecules attached to gold leads. A. Odell and A. Delin, J. Phys.: Conf. Series 100, 052061 (2010) [Abs]
  29. Tuning the Magneto-Transport Properties of Nickel-Cyclopentadienyl Multidecker Clusters by Molecule-Electrode Coupling Manipulation. Zelong Yi, Xin Shen, Lili Sun, Ziyong Shen, Shimin Hou and Stefano Sanvito, ACS Nano 4, 2274 (2010) [Abs]
  30. Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions. Ruoxing Zhang, Guohui Ma, Meilin Bai, Lili Sun, Ivan Rungger, Ziyong Shen, Stefano Sanvito and Shimin Hou, Nanotechnology 21, 155203 (2010) [Abs]
  31. Effects of Metallic Contacts on Electron Transport through Graphene. Salvador Barraza-Lopez, Mihajlo Vanevic, Markus Kindermann and M. Y. Chou, Phys. Rev. Lett. 104, 076807 (2010) [Abs]
  32. Magnetism in carbon nanoscrolls: Quasi-half-metals and half-metals in pristine hydrocarbons. Lin Lai, Jing Lu, Lu Wang, Guangfu Luo, Jing Zhou, Rui Qin, Yu Chen, Hong Li, Zhengxiang Gao, Guangping Li, Wai Ning Mei, Yutaka Maeda, Takeshi Akasaka and Stefano Sanvito, Nano Res. 2, 844 (2009) [Abs]
  33. Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes. Xin Shen, Lili Sun, Enrico Benassi, Ziyong Shen, Xingyu Zhao, Stefano Sanvito and Shimin Hou J. Chem. Phys. 132, 054703 (2010) [Abs]
  34. Current rectification in molecular junctions produced by local potential fields. Tomasz Kostyrko, V M Garcia-Suarez, C. J. Lambert and Bogdan R. Bulka Phys. Rev. B 81, 085308 (2010) [Abs]
  35. Impact of dimerization and stretching on the transport properties of molybdenum atomic wires. A Garcia-Fuente, A Vega, V M Garcia-Suarez and J Ferrer, Nanotechnology 21, 095205 (2010) [Abs]
  36. Electron transport through ribbonlike molecular wires calculated using density-functional theory and Green function formalism. D. Visontai, I. M. Grace, and C. J. Lambert, Phys. Rev. B 81, 035409 (2010) [Abs]

2009

  1. Charge transport through O-deficient Au-MgO-Au junctions. M. M. Fadlallah, C. Schuster, U. Schwingenschlogl, I. Rungger, and U. Eckern Phys. Rev. B 80, 235332 (2009) [Abs]
  2. Electronic Transport Properties of 1,1-Ferrocene Dicarboxylic Acid Linked to Al(111) Electrodes. Cristian Morari, Ivan Rungger, Alexandre R. Rocha, Stefano Sanvito, Sorin Melinte and Gian-Marco Rignanese ACS Nano 3, 4137 (2009) [Abs]
  3. Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons. X. H. Zheng, I. Rungger, Z. Zeng and S. Sanvito, Phys. Rev. B 80, 235426 (2009) [Abs]
  4. Electronic properties and quantum transport in Graphene-based nanostructures. S. M.-M. Dubois, Z. Zanolli, X. Declerck and J.-C. Charlier, Eur. Phys. J. B 72, 1 (2009) [Abs]
  5. Oligoyne Single Molecule Wires. C.S. Wang, A.S. Batsanov, M.R. Bryce, S. Martin, R.J.Nichols, S.J. Higgins, V.M Garcia-Suarez and C.J. Lambert, J. Am. Chem. Soc. 131, 15647 (2009) [Abs]
  6. Highly efficient (Cs8V) superatom-based spin-polarizer. Haiying He, Ravindra Pandey, J. Ulises Reveles, Shiv N. Khanna and Shashi P. Karna, Appl. Phys. Lett. 95, 192104 (2009) [Abs]
  7. Defective carbon nanotubes for single-molecule sensing. Zeila Zanolli and J.-C. Charlier, Phys. Rev. B 80, 155447 (2009) [Abs]
  8. Electrostatic spin crossover effect in polar magnetic molecules. Nadjib Baadji, Manuel Piacenza, Tugba Tugsuz, Fabio Della Sala, Giuseppe Maruccio and S. Sanvito, Nature Materials 8, 813 (2009) [Abs]
  9. Ab initio calculation of the bias-dependent transport properties of Mn12 molecules. C.D. Pemmaraju, I. Rungger and S. Sanvito, Phys. Rev. B 80, 104422 (2009) [Abs]
  10. Tuning the conductance of molecular junctions: Transparent versus tunneling regimes. J. Ferrer and Victor M. Garcia-Suarez, Phys. Rev. B 80, 085426 (2009) [Abs]
  11. Effects of antidots on the transport properties of graphene nanoribbons. X. H. Zheng, G. R. Zhang, Z. Zeng, Victor M. Garcia-Suarez and C.J. Lambert, Phys. Rev. B 80, 075413 (2009) [Abs]
  12. Effects of spin-orbit coupling on the conductance of molecules contacted with gold electrodes. Kun Tao, V.S. Stepanyuk, W. Hergert, I. Rungger, S. Sanvito, and P. Bruno, Phys. Rev. Lett. 103, 057202 (2009) [Abs]
  13. Switching a Single Spin on Metal Surfaces by a STM Tip: Ab Initio Studies. Ruoxing Zhang, Guohui Ma, Rui Li, Zekan Qian, Ziyong Shen, Xingyu Zhao, Shimin Hou and Stefano Sanvito, J. Phys.: Condens. Matter 21, 335301 (2009) [Abs]
  14. Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au. M.M. Fadlallah, C. Schuster, U. Schwingenschlogl, T. Wunderlich and S. Sanvito, J. Phys.: Condens. Matter 21, 315001 (2009) [Abs]
  15. Simulating STM transport in alkanes from first principles. C. Toher, Ivan Rungger and Stefano Sanvito, Phys. Rev. B 79, 205427 (2009) [Abs]
  16. Effects of hydrogen atoms on the electronic structure and transport properties of silicon monatomic chains. Xin Shen, Shimin Hou, Zekan Qian, Xingyu Zhao and Jinlei Wu Physica E 41, 865 (2009) [Abs]
  17. Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions. Xiaobing Feng, O. Bengone, M. Alouani, S. Lebegue, Ivan Rungger and Stefano Sanvito, Phys. Rev. B 79, 174414 (2009) [Abs]
  18. Resonant electronic states and I-V curves of Fe/MgO/Fe(100) tunnel junctions. Ivan Rungger, Oleg Mryasov and Stefano Sanvito, Phys. Rev. B 79, 094414 (2009) [Abs]
  19. Adverse effects of asymmetric contacts on single molecule conductances of HS(CH2)n COOH in nanoelectrical junctions. Santiago Martin, David Zsolt Manrique, Victor M Garcia-Suarez, Wolfgang Haiss, Simon J. Higgins, Colin J. Lambert and Richard J. Nichols, Nanotechnology 20, 125203 (2009) [Abs]
  20. Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors. Chao Cao, A. F. Kemper, Luis Agapito, Jian-Wei Zhang, Yao He, Andrew Rinzler, Hai-Ping Cheng, X.-G. Zhang, Alexandre Reily Rocha and Stefano Sanvito, Phys. Rev. B 79, 075127 (2009) [Abs]
  21. Single-Molecule Solvation-Shell Sensing. E. Leary, H. Hobenreich, S.J. Higgins, H. van Zalinge, W. Haiss, R.J. Nichols, C.M. Finch, I. Grace, C.J. Lambert, R. McGrath and J. Smerdon, Phys. Rev. Lett. 102, 086801 (2009) [Abs]
  22. Anisotropic magnetoresistance in atomic chains of iridium and platinum from first principles. V.M. Garcia-Suarez, D. Zs. Manrique, C.J. and Jaime Ferrer, Phys. Rev. B 79, 060408(R) (2009) [Abs]
  23. Spin-filtering effect in the transport through a single-molecule magnet Mn12 bridged between metallic electrodes. S. Barraza-Lopez, K. Park, V. Garcia-Suarez and Jaime Ferrer, Appl. Phys. Lett. 105, 07E309 (2009) [Abs]
  24. Giant thermopower and figure of merit in single-molecule devices. C.M. Finch, V.M. Garcia-Suarez and C. J. Phys. Rev. B 79, 033405 (2009) [Abs]
  25. First principles study of the I-V characteristics of the alkane-thiols nano-molecular wires. H. Aghaie, M.R. Gholami, M.D. Ganji, and M.M. Taghavi, Cur. Appl. Phys. 9, 367 (2009) [Abs]

2008

  1. High transmission in ruthenium-benzene-ruthenium molecular junctions. Shimin Hou, Yanqing Chen, Xin Shen, Rui Li, Jing Ning, Zekan Qian and Stefano Sanvito Chem. Phys. 354, 106 (2008) [Abs]
  2. Tailoring the Fermi level of the leads in molecular-electronic devices. V. M. Garcia-Suarez and C. J. Phys. Rev. B 78, 235412 (2008) [Abs]
  3. Efficient ab initio method for inelastic transport in nanoscale devices: Analysis of inelastic electron tunneling spectroscopy, Hisao Nakamura, Koichi Yamashita, Alexandre. R. Rocha and Stefano Sanvito Phys. Rev. B 78, 235420 (2008) [Abs]
  4. Novel One-Dimensional Organometallic Half Metals: Vanadium-Cyclopentadienyl, Vanadium-Cyclopentadienyl-Benzene, and Vanadium-Anthracene Wires, Lu Wang, Zixing Cai, Junyu Wang, Jing Lu, Guangfu Luo, Lin Lai, Jing Zhou, Rui Qin, Zhengxiang Gao, Dapeng Yu, Guangping Li, Wai Ning Mei and Stefano Sanvito Nano Letters 8, 3640 (2008) [Abs]
  5. Electronic properties of bulk and thin film SrRuO3: Search for the metal-insulator transition, James M. Rondinelli, Nuala M. Caffrey, Stefano Sanvito and Nicola A. Spaldin Phys. Rev. B 78, 155107 (2008) [Abs]
  6. Non-trivial length dependence of the conductance and negative differential resistance in atomic molecular wires, V.M. Garcia-Suarez and C.J. Nanotechnology 19, 455203 (2008) [Abs]
  7. Conceptual molecular quantum phase transistor based on first-principles quantum transport calculations, Zekan Qian, Rui Li, Xingyu Zhao, Shimin Hou and Stefano Sanvito Phys. Rev. B. 78, 113301 (2008) [Abs]
  8. Energy alignment induced negative differential resistance: The role of hybrid states in aromatic molecular devices, W. Fan, R.Q. Zhang, A.R. Rocha and S. Sanvito, J. Chem.Phys. 129, 074710 (2008) [Abs]
  9. Synthesis and Properties of Functionalized 4 nm Scale Molecular Wires with Thiolated Termini for Self-Assembly onto Metal Surfaces, C. Wang, M.R. Bryce, J. Gigon, G.J. Ashwell, I. Grace and C.J. , J. Org. Chem. 73, 4810 (2008) [Abs]
  10. Variable contact gap single-molecule conductance determination for a series of conjugated molecular bridges, W. Haiss, C. Wang, R. Jitchati, I. Grace, S. Martin, A.S. Batsanov, S.J. Higgins, M.R. Bryce, C.J. , P.S. Jensen and R.J. Nichols J. Phys.: Condens. Matter 20, 374119 (2008) [Abs]
  11. I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions, J. Peralta-Ramos, A.M. Llois, I Rungger and S. Sanvito, Phys. Rev. B 78, 024430 (2008) [Abs]
  12. The difference of the transport properties of graphene with corrugation structure and with flat structure, G.Q. Li, J. Cai, J.K. Deng, A.R. Rocha and S. Sanvito, Appl. Phys. Lett. 92, 163104 (2008) [Abs]
  13. Functional molecular wires, Geoffrey J. Ashwell, Piotr Wierzchowiec, Laurie J. Phillips, Christopher J. Collins, Joanna Gigon, Benjamin J. Robinson, Christopher M. Finch, Ian R. Grace, Colin J. , Philip D. Buckle, Kym Ford, Barry J. Wood and Ian R. Gentle, Phys. Chem. Chem. Phys. 10, 1859 (2008) [Abs]
  14. Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions, C. Toher and S. Sanvito, Phys. Rev. B 77, 155402 (2008) [Abs]
  15. Functionalized Nanopore-Embedded Electrodes for Rapid DNA Sequencing, H. He, R.H. Scheicher, R. Pandey, A.R. Rocha, S. Sanvito, A. Grigoriev, R. Ahuja and S.P. Karna, J. Phys. Chem C 112, 3456 (2008) [Abs]
  16. Conformation dependence of molecular conductance: chemistry versus geometry, C.M. Finch, S. Sirichantaropass, S.W. Bailey, I.M. Grace, V.M. Garcia-Suarez and C.J. , J. Phys.: Condens. Matter 20, 022203 (2008) [Abs]
  17. Ab Initio Investigation of the Switching Behavior of the Dithiole-Benzene Nano-Molecular Wire, M. Darvish Ganji and I. Rungger, J. Iran. Chem. Soc. 5, 566 (2008) [Abs]
  18. Electron transport phenomenon simulation through the carborane nano-molecular wire, H. Aghaie, M.R. Gholami, M. Monajjemi and M.D. Ganji, Physica E 40, 2965 (2008) [Abs]
  19. Simulation of STM technique for electron transport through boron-nitride nanotubes, M.D. Ganji and A. Mohammadi-nejad Phys. Lett. A 372, 4839 (2008) [Abs]
  20. Density functional non-equilibrium Green's function (DFT-NEGF) study of the smallest nano-molecular switch, M.D. Ganji and F. Nourozi Physica E 40, 2606 (2008) [Abs]
  21. Ab initio investigation of the IÐV characteristics of the butadiene nano-molecular wires: A light-driven molecular switch, M.D. Ganji and A. A. Mir-Hashemi Phys. Lett. A 372, 3058 (2008) [Abs]

2007

  1. The electronic transport properties of N@C60@(n,m) carbon nanotube peapods, S.W. Bailey and C.J. Lambert, Physica E 40, 99 (2007) [Abs]
  2. Functionalized 8 nm Long Aryleneethynylene Molecular Wire with Alkyne Termini, Xianshun Zeng, Changsheng Wang, Martin R. Bryce, Andrei S. Batsanov, Skon Sirichantaropass, Victor M. Garcia-Suarez, Colin J. Lambert, Ian Sage, Eu. J. Org. Chem. 31, 5244 (2007) [Abs]
  3. The effect of stretching thiyl- and ethynyl-Au molecular junctions, R C Hoft, M J Ford, V M Garcia-Suarez, C J Lambert and M B Cortie J. Phys.: Condens. Matter 20, 025207 (2007). [Abs]
  4. Electronic Transport through Fe/MgO/Fe(100) Tunnel Junctions, I. Rungger, A.R. Rocha, O. Mryasov, O. Heinonen, and S. Sanvito, J. Magn. Magn. Mater. 316, 481 (2007). [Abs]
  5. First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction, Jing Ning, Rui Li, Xin Shen, Zekan Qian, Shimin Hou, A.R. Rocha and S. Sanvito, Nanotechnology 18, 345204 (2007). [Abs]
  6. Effect of the continuity of the pi-conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions, Jing Ning, Zekan Qian, Rui Li, Shimin Hou, A.R. Rocha and S. Sanvito, J. Chem. Phys. 126, 174706 (2007). [Abs]
  7. Conformation dependence of molecular conductance: chemistry versus geometry, C.M. Finch, S. Sirichantaropass, S.W. Bailey, I.M. Grace, V.M. Garcia-Suarez and C.J. Lambert, J. Phys.: Condens. Matter 20, 0222203 (2007). [Abs]
  8. Resonant magnetoresistance in organic spin-valves, A.R. Rocha and S. Sanvito, J. Appl. Phys. 101, 09B102 (2007) (also cond-mat/0610866). [Abs]
  9. Efficient atomic self-interaction scheme for non-equilibrium transport, C. Toher and S. Sanvito, Phys. Rev. Lett. 99, 056801 (2007) (also cond-mat/0611617). [Abs]
  10. Search for magnetoresistance in excess of 1000% in Ni point contacts: Density functional calculations, A.R. Rocha, T. Archer and S. Sanvito, Phys. Rev. B 76, 054435 (2007) (also cond-mat/0701512). [Abs]
  11. Electrical characterisation of 7 nm long conjugated molecular wires: experimental and theoretical studies, C. Wang, A.S. Batsanov, M.R. Bryce, G.J. Ashwell, B. Urasinska, I. Grace and C.J. Lambert, Nanotechnology. 18, 044005 (2007). [abs, Download]
  12. Giant Magnetoresistance of Nickel-contacted Carbon Nanotubes, S. Athanasopoulos, S.W. Bailey, J. Ferrer, V.M. Garcia Suarez, C.J. Lambert, A.R. Rocha, and S. Sanvito, J. Phys. Condens. Matter. 19, 042201 (2007), Also cond-mat/0605239. [abs, Download]

2006

  1. Precision control of single-molecule electrical junctions, Wolfgang Haiss, Changsheng Wang, Iain Grace, Andrei S. Batsanov, David J. Schiffrin, Simon J. Higgins, Martin R. Bryce, Colin J. Lambert and Richard J. Nichols, Nature Materials 5, 995 (2006), [Abs]
  2. Single-molecule electrical studies on a 7 nm long molecular wire, G.J. Ashwell, B. Urasinska, C. Wang, M.R. Bryce, I. Grace and C.J. Lambert, Chem. Commun. , 4706 (2006). [abs, Download]
  3. Study of transport properties of a molecular junction as a function of distance between the leads, Victor M. Garcia-Suarez, Tomasz Kostyrko, Steven Bailey, Colin Lambert, Bogdan R. Bulka, Physica status solidi (b) 244, 2443 (2007) [Abs]
  4. Control of electron transport through Fano resonances in molecular wires, T.A. Papadopoulos, I.M. Grace and C.J. Lambert, Phys. Rev. B, 74, 193306 (2006). [abs]
  5. Bias Dependent TMR in Fe/MgO/Fe(100) Tunnel Junctions, I. Rungger, A.R. Rocha, O. Mryasov, O. Heinonen and S Sanvito, MRS Proceedings, 941E, 0941-Q01-03 (2006). [abs, Download]
  6. Molecular-Spintronics: the art of driving spin through molecules, Stefano Sanvito and Alexandre Reily Rocha, J. Comp. Theo. Nano. 3, 624 (2006), Also cond-mat/0605239. [abs, Download]
  7. Nonuniversal behavior of the parity effect in monovalent atomic wires P. Major, V. Garcia-Suarez, S. Sirichantaropass, J. Cserti, Colin J. Lambert, Jaime Ferrer and G. Tichy, Phys. Rev. B 73, 045421 (2006)[ Download]
  8. Tuning the electrical conductivity of nanotube-encapsulated metallocene wires Victor Garcia-Suarez, Jaime Ferrer and Colin J. Lambert, Phys. Rev. Lett. 96, 106804 (2006) [ Download]

2005

  1. Conductance oscillations in zigzag platinum chains - suppression of parity effects, Victor Garcia-Suarez, Alexandre Reily Rocha, Steve W. Bailey, Colin J. Lambert, Stefano Sanvito and Jaime Ferrer, Phys. Rev. Lett. 95, 256804 (2005), Also cond-mat/0505487. [abs, Download]
  2. Single channel conductance of H2 molecules attached to platinum or palladium electrodes Victor Garcia-Suarez, Alexandre Reily Rocha, Steve W. Bailey, Colin J. Lambert, Stefano Sanvito and Jaime Ferrer, Phys. Rev. B. 72, 045437 (2005). Also cond-mat/0412726. [abs, Download]

2004

  1. Asymmetric I-V characteristics and magnetoresistance in magnetic point contacts, Alexandre Reily Rocha and Stefano Sanvito, Phys. Rev. B 70, 094406 (2004). Also cond-mat/0403351 [abs, pdf]
  2. Computational Spintronics in highly confined systems, Stefano Sanvito and Alexandre R. Rocha, CMSM 2004 [abs, pdf

Related Publications

  1. Exploring the limits of the self consistent Born approximation for inelastic electronic transport, William Lee and Stefano Sanvito, Phys. Rev. B. 79, 085120 (2009) [Abs]
  2. Newtonian origin of the spin motive force in ferromagnetic atomic wires, M. Stamenova, T. Todorov and S. Sanvito, Phys. Rev. B 77 054439 (2008), also cond-mat/0708.1167 [abs]
  3. Memoirs of a spin, S. Sanvito, Nature Nanotechnology, [abs]
  4. Structure-related effects on the domain wall migration in atomic point contacts, M. Stamenova, S. Sahoo, T.N. Todorov and S. Sanvito, J. Magn. Magn. Mater. 316 e934 (2007) [abs]
  5. Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach? C. Sanchez, M. Stamenova, S. Sanvito, D.R. Bowler, A.P. Horsfield and T. Todorov, J. Chem. Phys. 124 214708 (2006) [abs, pdf]
  6. Inelastic transport in molecular spin valves, N. Jean and S. Sanvito, Phys. Rev. B 73 094433 (2006), also cond-mat/0511574 [abs, pdf]
  7. Magneto-mechanical interplay in spin-polarised point contacts, M. Stamenova, S. Sahoo, C. G. Sanchez, T.N. Todorov and S.Sanvito, Phys. Rev. B 73 094439 (2006), also cond-mat/0601200 [abs, pdf]
  8. Self-interaction errors in density functional calculations of electronic transport, C. Toher, A. Filippetti, S. Sanvito, and Kieron Burke, Phys. Rev. Lett. 95 146402 (2005), also cond-mat/0506244 [abs, pdf]
  9. Current-driven magnetic rearrangements in spin- polarized point contacts, Maria Stamenova, S. Sanvito, and Tchavdar N. Todorov, Phys. Rev. B 72 134407 (2005), also cond-mat/0505134 [abs, pdf]
  10. Ab-initio methods for spin-transport at the nanoscale level , S. Sanvito, to appear on "Handbook of Computational Nanotechnology", also cond-mat/0503445 [abs, pdf]
  11. General Green's-function formalism for transport calculations with spd Hamiltonians and giant magnetoresistance in Co and Ni-based magnetic multilayes, S. Sanvito, C.J. Lambert, J.H. Jefferson and A.M Bratkovsky, Phys. Rev. B 59 11936 (1999) [abs, pdf]
  12. Contact resistance in the scanning tunneling microscope at very small distances, J. Ferrer, A. Martín-Rodero and F. Flores, Phys. Rev. B 38, 10113 (1988)

Last updated: 14/03/2007.


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