Research articles | Popular articles

Research Papers

  1. JR Kermode, A Gleizer, G Kovel, L Pastewka, G Csányi, D Sherman and A De Vita
    Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane
    external link: Phys. Rev. Lett. 115 135501 (2015)
  2. Albert P. Bartók and Gábor Csányi
    Gaussian approximation potentials: A brief tutorial introduction
    International Journal of Quantum Chemistry 115 1051-1057 (2015)
  3. Noam Bernstein, Iván Solt, Letif Mones, Csilla Várnai, Steven A. Winfield and Gábor Csányi
    Adaptive and Accurate Force-Based QM/MM Calculations
    external link: in Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods (ed. Mónika Fuxreiter), CRC Press (2014)
  4. Wojciech J. Szlachta, Albert P. Bartók, and Gábor Csányi
    Accuracy and transferability of Gaussian approximation potential models for tungsten
    external link: Physical Review B 90, 104108 (2014)
  5. Thomas Stecher, Noam Bernstein, and Gábor Csányi
    Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression
    external link: J. Chem. Theory Comput.10, 4079-4097 (2014)
  6. Dario Alfe, Albert P. Bartók, Gábor Csányi and Mike J Gillan
    Analyzing the errors of DFT approximations for compressed water systems
    Journal of Chemical Physics 141, 014104 (2014)
  7. Lívia B. Pártay, Albert P. Bartók and Gábor Csányi
    Nested sampling for materials: the case of hard spheres
    external link: Physical Review E 89, 022302 (2014)
  8. Peter Pinski and Gábor Csányi
    Reactive Many-body expansion for a protonated water cluster
    external link: J. Chem. Theory Comput. 10, 68-75 (2014)
  9. M. J. Gillan, D. Alfè, A. P. Bartók and G. Csányi
    First-principles energetics of water clusters and ice: A many-body analysis
    external link: J. Chem. Phys. 139, 244504 (2013)
  10. Csilla Várnai, Noam Bernstein, Letif Mones, and Gábor Csányi
    Tests of an Adaptive QM/MM Calculation on Free Energy Profiles of Chemical Reactions in Solution
    external link: J. Phys. Chem. B 117 12202-12211 (2013)
  11. Albert P. Bartók, Michael J. Gillan, Frederick R. Manby, and Gábor Csányi
    Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
    external link: Phys. Rev. B 88 054104 (2013)
  12. D. Alfè, A. P. Bartók, G. Csányi and M. J. Gillan
    Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
    external link: J. Chem. Phys. 138 221102 (2013)
  13. Albert P. Bartók, Risi Kondor, and Gábor Csányi
    On representing chemical environments
    external link: Phys. Rev. B 87 184115 (2013)
  14. Letif Mones and Gábor Csányi
    Topologically Invariant Reaction Coordinates for Simulating Multistate Chemical Reactions
    external link: J. Phys. Chem. B 116 14876–14885 (2012)
  15. Noam Bernstein, Csilla Várnai, Iván Solt, Steven A. Winfield, Mike C. Payne, István Simon, Mónika Fuxreiter and Gábor Csányi
    QM/MM simulation of liquid water with an adaptive quantum region
    external link: Phys. Chem. Chem. Phys. 14 646-656 (2012)
  16. Brendon J. Brewer, Livia B. Pártay, Gábor Csányi
    Diffusive Nested Sampling
    external link: Statistics and Computing 21 649-656 (2011)
  17. Michael Moseler, Felipe Cervantes-Sodi, Stephan Hofmann, Gábor Csányi, and Andrea C. Ferrari
    Dynamic Catalyst Restructuring during Carbon Nanotube Growth
    external link: ACS Nano 4 7587-7595 (2010)
  18. Livia B. Pártay, Albert P. Bartók and Gábor Csányi
    Efficient Sampling of Atomic Configurational Spaces
    external link: Journal of Physical Chemistry B 114 10502 (2010)
  19. Albert P. Bartók, Mike C. Payne, Risi Kondor and Gábor Csányi
    Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
    external link: Physical Review Letters 104 136403 (2010)
  20. Felipe Cervantes-Sodi, Thomas P. McNicholas, Jay G. Simmons, Jr, Jie Liu, Gábor Csányi, Andrea C. Ferrari, and Stefano Curtarolo
    Viscous State Effect on the Activity of Fe Nanocatalysts
    external link: ACS Nano 4 pp 6950–6956 (2010)
  21. Beata Oborny, Jeromos Vukov, Gabor Csanyi and Geza Meszena
    Metapopulation dynamics across gradient - the relation between colonization and extinction in shaping the range edge
    Oikos 118 1453-1460 (2009)
  22. I Solt, P Kulhanek, I Simon, S Winfield, MC Payne, G Csanyi, M Fuxreiter
    Evaluating Boundary Dependent Errors in QM/MM Simulations
    external link: Journal of Physical Chemistry B 113 5728-5735 (2009)
  23. O'Farrell, E.C.T.; Tompsett, D.A.; Sebastian, S.E.; Harrison, N.; Capan, C.; Balicas, L.; Kuga, K.; Matsuo, A.; Kindo, K.; Tokunaga, M.; Nakatsuji, S.; Csanyi, G.; Fisk, Z.; Sutherland, M.L
    Role of f electrons in the Fermi surface of the heavy fermion superconductor β-YbAlB4
    external link: Physical Review Letters 102 216402 (2009)
  24. M. Riccò, M. Belli, M. Mazzani, D. Pontiroli, D. Quintavalle, A. Jánossy and G. Csányi
    Superionic Conductivity in the Li4C60 Fulleride Polymer
    external link: Physical Review Letters 102 145901 (2009)
    (Cover story and subject of a external link: Physical Review Focus)
  25. N. Bernstein, J. R. Kermode and G. Csányi
    Hybrid atomistic simulation methods for materials systems
    external link: Rep. Prog. Phys. 72 026501 (2009)
  26. J. R. Kermode, T. Albaret, D. Sherman, N. Bernstein, P. Gumbsch, M. C. Payne, G. Csányi and A. De Vita
    Low-speed fracture instabilities in a brittle crystal
    external link: Nature 455, 1224-1227 (30 October 2008)
  27. F. Cervantes-Sodi, G. Csanyi, S. Piscanec, A. C. Ferrari
    Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties
    Phys. Rev. B 77 165427 (2008)
  28. F. Cervantes-Sodi, G. Csányi, S. Piscanec, A. C. Ferrari
    Electronic properties of chemically modified graphene ribbons
    physica status solidi (b) 245 2068-2071 (2008)
  29. Daniel J. Cole, Mike C. Payne, Gábor Csányi, S. Mark Spearing,Lucio Colombi Ciacchi
    Development of a classical force field for the oxidized Si surface: Application to hydrophilic wafer bonding
    J. Chem. Phys. 127 204704 (2007) external link: PDF [1.4 MB]
  30. O. Obrezanova, G. Csanyi, JMR Gola and MD Segall
    Gaussian processes: A method for automatic QSAR Modeling of ADME properties
    Journal of Chemical Information and Modeling 47 1847-1857 (2007) external link: HTML external link: PDF [220 KB]
    (Among the most accessed articles for this journal in 2007 Q3)
  31. A. Kis, G. Csanyi, D. Vrbanic, A. Mrzel, D. Mihailovic, A. Kulik, L. Forro
    Nanomechanical investigation of Mo6S9-xIx nanowire bundles
    Small 3 1544-1548 (2007) external link: PDF [320 KB]
  32. A. Akrap, T. Weller, M. Ellerby, SS Saxena, G. Csanyi, L. Forro
    C6Yb and graphite: A comparative high-pressure transport study
    Phys. Rev B 76 045426 (2007) external link: PDF [292 KB]
  33. Gábor Csányi, Chris J. Pickard, B. D. Simons, and R. J. Needs
    Graphite intercalation compounds under pressure: A first-principles density functional theory study
    Physical Review B 75 085432 (2007) external link: PDF
  34. G. Moras, L. Colombi-Ciacchi, G. Csanyi and A. De Vita
    Modelling (100) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach
    Physica B: Condensed Matter 401 16-20 (2007) (Proceedings of ICDS 2007)
  35. G. Csanyi, G. Moras, JR Kermode, MC Payne, A. Mainwood, A. De Vita
    Multiscale modeling of defects in semiconductors: A novel molecular-dynamics scheme
    Theory of Defects in Semiconductors Topics in Applied Physics 104 193-212 (2007)
  36. Gábor Csányi, P. B. Littlewood, A. H. Nevidomskyy, C. J. Pickard, B. D. Simons
    Electronic structure of superconducting graphite intercalate compounds: The role of the interlayer state
    Nature Physics 1 42 (2005) external link: PDF [285 KB]
  37. S. Hoffman, Gábor Csányi, A. C. Ferrari, M. C. Payne, J. Robertson
    Surface diffusion: The low activation energy path for nanotube growth
    Physical Review Letters 95 036101 (2005) external link: PDF [304 KB]
  38. Gábor Csányi, T. Albaret, G. Moras, M. C. Payne, A. De Vita
    Multiscale hybrid simulation methods for material systems
    J. Phys. Cond. Mat. 17 R691-R703 Topical Review (2005) external link: PDF [637 KB]
  39. A. Rockenbauer, Gábor Csányi,, F. Fülöp, S. Garaj, L. Korecz, R. Lukács, F. Simon, L. Forró, S. Pekker, A. Jánossy
    Electron delocalization and dimerization in solid C59N-doped C60 fullerene
    Physical Review Letters 94 066603 (2005) external link: PDF [400 KB]
  40. B. Lukic, J.W. Seo, E. Couteau, K. Lee, S. Gradecak, R. Berkecz, K. Hernadi, S. Delpeux, T. Cacciaguerra, F. Béguin, A. Fonseca, J.B. Nagy, G. Csányi, A. Kis, A.J. Kulik and L. Forró
    Elastic modulus of multi-walled carbon nanotubes produced by catalytic chemical vapour deposition
    Applied Physics A 80 (2005), pp. 695-700
  41. Gábor Csányi, Tristan Albaret, Mike C. Payne and Alessandro De Vita
    "Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation
    Physical Review Letters 93 p. 175503 (2004) external link: PDF [626 KB]
  42. G. Moras, G. Csányi, M. C. Payne, A. De Vita
    A novel molecular dynamics approach to large semiconductor systems
    Physica B: Condensed Matter 376-377, 936-939 (2006) (Proceedings of ICDS 2005) external link: PDF [264 KB]
  43. M.C.Payne, G. Csanyi and A.DeVita
    Hybrid Atomistic Modelling of Materials Processes
    in Handbook of Materials Modeling. Volume I: Methods and Models S.Yip (Ed.), (2005, Springer)
  44. Michael Payne, G Csanyi, T. Albaret, A De Vita
    A novel quantum/classical hybrid simulation technique
    ChemPhysChem 6 1731 (2005) (Michele Parrinello Festschrift) external link: PDF [204 KB]
  45. A. Rockenbauer, Gábor Csányi, F. Fülöp, S. Garaj, L. Korecz, R. Lukács, F. Simon, L. Forró, S. Pekker, and A. Jánossy
    Electron delocalization and dimerization in solid C59N doped C60 fullerene
    AIP Conf. Proc. 786, 41 (2005)
  46. A. Kis,G. Csányi,J.-P. Salvetat,T. Lee,E. Couteau,A. Kulik,W. Benoit,J. Brugger,L. Forró
    Reinforcement of single-walled carbon nanotube bundles by intertube bridging
    Nature Materials 3 pp. 153-157 (2004) external link: PDF [343 KB]
  47. Gábor Csányi and Balázs Szendröi
    Fractal–small-world dichotomy in real-world networks
    Physical Review E 70 (2004) 016122 external link: PDF [486 KB]
  48. Balázs Szendröi and Gábor Csányi
    Polynomial epidemics and clustering in contact networks
    Proceedings of the Royal Society B (suppl. Biology Letters) 271 S5 (2004) pp.364-366. external link: PDF [80 KB]
  49. Gábor Csányi and Balázs Szendröi
    Structure of a large social network
    Physical Review E 69 036131 (2004) external link: PDF [63 KB]
  50. M. Cantoro, S. Hofmann, B. Kleinsorge, G. Csanyi, M. C. Payne, A. C. Ferrari, and J. Robertson
    Direct Growth of Carbon Nanofibers on Plastic Substrates
    AIP Conf. Proc. 723, 81 (2004)
  51. Andriy H. Nevidomskyy, Gábor Csányi and Mike C. Payne
    Chemically Active Substitutional Nitrogen Impurity in Carbon Nanotubes
    Physical Review Letters 91 (2003) 105502 external link: PDF [0.9 MB]
    Featured as a external link: case study by Accelrys Inc., distributors of external link: Castep.
  52. Gábor Csányi and T. A. Arias
    Accurate hyperfine couplings for C59N
    Chemical Physics Letters 360 (2002) pp. 552-556 external link: PDF [122 KB]
  53. Gábor Csányi, Stefan Goedecker and T. A. Arias
    Improved tensor-product expansions for the two-particle density matrix
    Physical Review A 65 (2002) 032510 external link: PDF [65 KB]
  54. Gábor Csányi and T. A. Arias
    Tensor product expansions for correlation in quantum many-body systems,
    Physical Review B, 61 (2000) 7348-7352. external link: PDF [72 KB]
  55. Gábor Csányi, Torkel D. Engeness, Sohrab Ismail-Beigi and T. A. Arias
    New physics of the 30 degree partial dislocation in silicon
    Journal of Physics: Condensed Matter 12 (2000) 10029 (Proceedings of EDS2000) external link: PDF [120 KB]
  56. Gábor Csányi, Sohrab Ismail-Beigi and T. A. Arias
    Paramagnetic structure for the soliton of the 30 degree partial dislocation in silicon
    Physical Review Letters, 80 (1998) 3984-3987. external link: PDF [354 KB]
  57. Gábor Csányi and János Kertész
    Scaling behaviour in discrete traffic models
    J. Phys. A Math. Gen. 28 (1995) L427-L432. external link: PDF [247 KB]

PhD thesis

New ab initio formulation of electron correlation and spin resonance
MIT, 2001 external link: gzipped PostScript [950K]

Popular articles

(together with Balázs Szendröi, in Hungarian)

  • external link: Don Juan és a fraktálok (Don Juan and fractals), Népszabadság 2003. augusztus 9.
  • Hálók a hálón (Nets on the net), Figyelo 2003. december.
  • Az internet szabadsága (Freedom on the internet), Koktél Magazin 2004. január.
  • external link: Szociális hálózatok (Social networks), Beszélö 2004. nyár.