Department of Engineering

Professor Gabor Csanyi - Publications

Number of items: 104.

Article

Pártay, LB and Ortner, C and Bartók, AP and Pickard, CJ and Csányi, G (2017) Polytypism in the ground state structure of the Lennard-Jonesium. Phys Chem Chem Phys.

Cliffe, MJ and Bartok, AP and Kerber, RN and Grey, CP and Csanyi, G and Goodwin, AL (2017) Structural simplicity as a restraint on the structure of amorphous silicon. PHYSICAL REVIEW B, 95. ISSN 2469-9950

Deringer, VL and Csányi, G and Proserpio, DM (2017) Extracting Crystal Chemistry from Amorphous Carbon Structures. Chemphyschem, 18. pp. 873-877.

Deringer, VL and Csányi, G (2017) Machine learning based interatomic potential for amorphous carbon. Physical Review B, 95. ISSN 2469-9950

Deringer, VL and Csányi, G (2016) Many-Body Dispersion Correction Effects on Bulk and Surface Properties of Rutile and Anatase TiO<inf>2</inf>. Journal of Physical Chemistry C, 120. pp. 21552-21560. ISSN 1932-7447

Bartók, AP and Csányi, G (2016) Erratum: Gaussian approximation potentials: A brief tutorial introduction (International Journal of Quantum Chemistry (2015) 115 (1051-1057)). International Journal of Quantum Chemistry, 116. 1049-. ISSN 0020-7608

Baldock, RJN and Pártay, LB and Bartók, AP and Payne, MC and Csányi, G (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B, 93. ISSN 2469-9950

Packwood, D and Kermode, J and Mones, L and Bernstein, N and Woolley, J and Gould, N and Ortner, C and Csányi, G (2016) A universal preconditioner for simulating condensed phase materials. J Chem Phys, 144. 164109-.

Mones, L and Bernstein, N and Csányi, G (2016) Exploration, Sampling, And Reconstruction of Free Energy Surfaces with Gaussian Process Regression. J Chem Theory Comput, 12. pp. 5100-5110.

Kermode, JR and Gleizer, A and Kovel, G and Pastewka, L and Csányi, G and Sherman, D and De Vita, A (2015) Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane. Phys Rev Lett, 115. 135501-.

Burkoff, NS and Baldock, RJN and Várnai, C and Wild, DL and Csányi, G (2015) Exploiting molecular dynamics in Nested Sampling simulations of small peptides. Computer Physics Communications. ISSN 0010-4655

Wieteska, JR and Welche, PRL and Tu, KM and ElGamacy, M and Csanyi, G and Payne, MC and Chau, PL (2015) Isoflurane does not aggregate inside POPC bilayers at high pressure: Implications for pressure reversal of general anaesthesia. Chemical Physics Letters, 638. pp. 116-121. ISSN 0009-2614

Bartõk, AP and Csányi, G (2015) Gaussian approximation potentials: A brief tutorial introduction. International Journal of Quantum Chemistry, 115. pp. 1051-1057. ISSN 0020-7608

Mones, L and Jones, A and Götz, AW and Laino, T and Walker, RC and Leimkuhler, B and Csányi, G and Bernstein, N (2015) The adaptive buffered force QM/MM method in the CP2K and amber software packages. Journal of Computational Chemistry, 36. pp. 633-648. ISSN 0192-8651

Bartók, AP and Csányi, G (2015) Gaussian approximation potentials: A brief tutorial introduction. International Journal of Quantum Chemistry. ISSN 0020-7608

Szlachta, WJ and Bartók, AP and Csányi, G (2014) Accuracy and transferability of Gaussian approximation potential models for tungsten. Physical Review B - Condensed Matter and Materials Physics, 90. ISSN 1098-0121

Alfè, D and Bartók, AP and Csányi, G and Gillan, MJ (2014) Analyzing the errors of DFT approximations for compressed water systems. J Chem Phys, 141. 014104-.

Mones, L and Jones, A and Götz, AW and Laino, T and Walker, RC and Leimkuhler, B and Csányi, G and Bernstein, N (2014) The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J Comput Chem, 36. pp. 633-648.

Pinski, P and Csányi, G (2014) Reactive Many-Body Expansion for a Protonated Water Cluster. J Chem Theory Comput, 10. pp. 68-75.

Bartok, AP and Gillan, MJ and Manby, FR and Csanyi, G (2013) Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water. PHYSICAL REVIEW B, 88. ISSN 2469-9950

Alfè, D and Bartók, AP and Csányi, G and Gillan, MJ (2013) Communication: energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water. J Chem Phys, 138. 221102-.

Bartók, AP and Kondor, R and Csányi, G (2013) Publisher's Note: On representing chemical environments. Physical Review B - Condensed Matter and Materials Physics, 87. ISSN 1098-0121

Gillan, MJ and Alfè, D and Bartók, AP and Csányi, G (2013) First-principles energetics of water clusters and ice: a many-body analysis. J Chem Phys, 139. 244504-.

Várnai, C and Bernstein, N and Mones, L and Csányi, G (2013) Tests of an adaptive QM/MM calculation on free energy profiles of chemical reactions in solution. J Phys Chem B, 117. pp. 12202-12211.

Mones, L and Csányi, G (2012) Topologically invariant reaction coordinates for simulating multistate chemical reactions. J Phys Chem B, 116. pp. 14876-14885.

Bernstein, N and Várnai, C and Solt, I and Winfield, SA and Payne, MC and Simon, I and Fuxreiter, M and Csányi, G (2012) QM/MM simulation of liquid water with an adaptive quantum region. Phys Chem Chem Phys, 14. pp. 646-656.

Moseler, M and Cervantes-Sodi, F and Klemenz, A and Hofmann, S and Csanyi, G and Ferrari, AC (2011) Reply to "Comment on 'Dynamic Catalyst Restructuring during Carbon Nanotube Growth'". ACS NANO, 5. pp. 686-687. ISSN 1936-0851

Brewer, BJ and Partay, LB and Csanyi, G (2011) Diffusive nested sampling. STAT COMPUT, 21. pp. 649-656. ISSN 0960-3174

Michael, M and Felipe, C-S and Stephan, H and Gabor, C and Andrea C, F (2010) Dynamic catalyst restructuring during carbon nanotube growth. ACS Nano, 4. pp. 7587-7595. ISSN 1936-0851

Pártay, LB and Bartók, AP and Csányi, G (2010) Efficient sampling of atomic configurational spaces. J Phys Chem B, 114. pp. 10502-10512.

Bartok, AP and Payne, MC and Kondor, R and Csanyi, G (2010) Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons. PHYS REV LETT, 104. -. ISSN 0031-9007

Cervantes-Sodi, F and McNicholas, TP and Simmons, JG and Liu, J and Csányi, G and Ferrari, AC and Curtarolo, S (2010) Viscous state effect on the activity of Fe nanocatalysts. ACS Nano, 4. pp. 6950-6956.

Oborny, B and Vukov, J and Csanyi, G and Meszana, G (2009) Metapopulation dynamics across gradients – the relation between colonization and extinction in shaping the range edge. Oikos, 118. pp. 1453-1460. ISSN 0030-1299

O'Farrell, ECT and Tompsett, DA and Sebastian, SE and Harrison, N and Capan, C and Balicas, L and Kuga, K and Matsuo, A and Kindo, K and Tokunaga, M and Nakatsuji, S and Csányi, G and Fisk, Z and Sutherland, ML (2009) Role of f electrons in the Fermi surface of the heavy fermion superconductor beta-YbAlB4. Phys Rev Lett, 102. 216402-. ISSN 0031-9007

Ricco, M and Belli, M and Mazzzani, D and Pontiroli, D and Quintavalle, D and Jánossy, A and Csányi, G (2009) Superionic conductivity in the Li4C60 fulleride polymer. Physical Review Letters, 102. 145901-. ISSN 0031-9007

Solt, I and Kulhánek, P and Simon, I and Winfield, S and Payne, MC and Csányi, G and Fuxreiter, M (2009) Evaluating boundary dependent errors in QM/MM simulations. J Phys Chem B, 113. pp. 5728-5735. ISSN 1520-6106

Bernstein, N and Kermode, JR and Csányi, G (2009) Hybrid atomistic simulation methods for materials systems. Reports on Progress in Physics, 72. 026501-. ISSN 0034-4885

Cervantes Sodi, F and Csányi, G and Piscanec, S and Ferrari, AC (2008) Edge-functionalized and substitutionally doped graphene nanoribbons: electronic and spin properties. Physical Review B: Condensed Matter and Materials Physics, 77. 165427-. ISSN 1550-235X

Cervantes Sodi, F and Csányi, G and Piscanec, S and Ferrari, AC (2008) Electronic properties of chemically modified graphene ribbons. Physica Status Solidi B, 245. pp. 2068-2071. ISSN 0370-1972

Kermode, JR and Albaret, T and Sherman, D and Bernstein, N and Gumbsch, P and Payne, MC and Csanyi, G and De Vita, A (2008) Low-speed fracture instabilities in a brittle crystal. NATURE, 455. 1224-U41. ISSN 0028-0836

Kis, A and Csanyi, G and Vrbanic, D and Mrzel, A and Mihailovic, D and Kulik, A and Forro, L (2007) Nanomechanical investigation of Mo6S9-xIx nanowire bundles. Small, 3. pp. 1544-1548. ISSN 1613-6810

Akrap, A and Weller, T and Ellerby, M and Saxena, SS and Csányi, G and Forro, L (2007) C6Yb and graphite:a comparative high-pressure transport study. Physical Review B: Condensed Matter and Materials Physics, 76. 045426-045431. ISSN 1098-0121

Cole, DJ and Payne, MC and Csányi, G and Spearing, SM and Colombi Ciacchi, L (2007) Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding. Journal of Chemical Physics, 127. 204704-. ISSN 0021-9606

Obrezanova, O and Csányi, G and Gola, JMR and Segall, MD (2007) Gaussian processes: a method for automatic QSAR modeling of ADME properties. Journal of Chemical Information and Modeling, 47. pp. 1847-1857. ISSN 1549-9596

Csanyi, G and Pickard, CJ and Simons, BD and Needs, RJ (2007) Graphite intercalation compounds under pressure: A first-principles density functional theory study. Physical Review B: Condensed Matter and Materials Physics, 75. p.085432-p.085432. ISSN 1098-0121

Cole, DJ and Payne, MC and Csányi, G and Spearing, SM and Colombi Ciacchi, L (2007) Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding. J Chem Phys, 127. 204704-. ISSN 0021-9606

Csanyi, G and Moras, G and Kermode, JR and Payne, MC and Mainwood, A and De Vita, A (2007) Multiscale modeling of defects in semiconductors: A novel molecular-dynamics scheme. TOP APPL PHYS, 104. pp. 193-212. ISSN 0303-4216

Moras, G and Csanyi, G and Payne, MC and De Vita, A (2006) A novel molecular dynamics approach to large semiconductor systems. Physica B, 376-37. pp. 936-939. ISSN 0921-4526

Payne, MC and Csanyi, G and Albaret, T and De Vita, A (2005) A novel quantum/classical hybrid simulation technique. CHEMPHYSCHEM, 6. pp. 1731-1734. ISSN 1439-4235

Lukic, B and Seo, JW and Couteau, E and Lee, K and Gradecak, S and Berkecz, R and Hernadi, K and Delpeux, S and Cacciaguerra, T and Beguin, F and Fonseca, A and Nagy, JB and Csanyi, G and Kis, A and Kulik, AJ and Forro, L (2005) Elastic modulus of multi-walled carbon nanotubes produced by catalytic chemical vapour deposition. Applied Physics A: Materials Science and Processing, 80. pp. 695-700. ISSN 0947-8396

Rockenbauer, A and Csanyi, G and Fulop, P and Garaj, S and Korecz, L and Lukacs, R and Simon, F and Forro, L and Pekker, S and Janossy, A (2005) Electron delocalization and dimerization in solid C59N doped C60 fullerene. Physical Review Letters, 94. 066603-066607. ISSN 0031-9007

Csanyi, G and Albaret, T and Moras, G and Payne, MC and De Vita, A (2005) Multiscale hybrid simulation methods for material systems. Journal of Physics: Condensed Matter, 17. R691-R703. ISSN 0953-8984

Payne, M and Csanyi, G and Albaret, T and De Vita, A (2005) A novel quantum/classical hybrid simulation technique. ChemPhysChem: a European journal of chemical physics and physical chemistry, 6. pp. 1731-1734. ISSN 1439-4235

Csanyi, G and Littlewood, PB and Nevidomskyy, AH and Pickard, CJ and Simons, BD (2005) The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds. Nature Physics, 1. pp. 42-45. ISSN 1745-2473

Hofmann, S and Csanyi, G and Ferrari, AC and Payne, MC and Robertson, J (2005) Surface diffusion: the low activation energy path for nanotube growth. Physical Review Letters, 95. 036101-. ISSN 1079-7114

Csanyi, G and Albaret, T and Moras, G and Payne, MC and De Vita, A (2005) Multiscale hybrid simulation methods for material systems. J PHYS-CONDENS MAT, 17. R691-R703. ISSN 0953-8984

Hofmann, S and Csanyi, G and Ferrari, AC and Payne, MC and Robertson, J (2005) Surface diffusion: the low activation energy path for nanotube growth. Physical Review Letters, 95. 036101-036101. ISSN 1079-7114

Csanyi, G and Littlewood, PB and Nevidomskyy, AH and Pickard, CJ and Simons, BD (2005) The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds. NAT PHYS, 1. pp. 42-45. ISSN 1745-2473

Csanyi, G and Szendroi, B (2004) Az internet szabadsága. Koktél Magazin.

Csanyi, G and Szendroi, B (2004) Fractal-small-world dichotomy in real-world networks. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 70. 016122-. ISSN 1063-651X

Kis, A and Csanyi, G and Salvetat, JP and Lee, T and Couteau, E and Kulik, A and Benoit, W and Brugger, J and Forro, L (2004) Reinforcement of single-walled carbon nanotube bundles by intertube bridging. Nature Materials, 3. pp. 153-157. ISSN 1476-1122

Csanyi, G and Szendroi, B (2004) Structure of a large social network. Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), 69. 036131-. ISSN 1063-651X

Csanyi, G and Szendroi, B (2004) Szociális hálózatok. Beszélö.

Szendroi, B and Csanyi, G (2004) Polynomial epidemics and clustering in contact networks. Proceedings of the Royal Society Biology Letters -Supplement-, 271. S364-S366. ISSN 0962-8452

Csanyi, G and Albaret, T and Payne, MC and De Vita, A (2004) "Learn on the fly": A hybrid classical and quantum-mechanical molecular dynamics simulation. PHYS REV LETT, 93. -. ISSN 0031-9007

Csanyi, G and Szendroi, B (2003) Don Juan és a fraktálok. Népszabadság.

Csanyi, G and Szendroi, B (2003) Hálók a hálón. Figyelo. ISSN 0015-086X

Nevidomskyy, AH and Csanyi, G and Payne, MC (2003) Chemically active substitutional nitrogen impurity in carbon nanotubes. Physical Review Letters, 91. p. 105502-p. 105502. ISSN 0031-9007

Csanyi, G and Arias, TA (2002) Accurate hyperfine couplings for C59N. Chemical Physics Letters, 360. pp. 552-556. ISSN 0009-2614

Csanyi, G and Goedecker, S and Arias, TA (2002) Improved tensor-product expansions for the two-particle density matrix. Physical Review, Series A, 65. 032510-. ISSN 1050-2947

Csanyi, G and Arias, TA (2000) Tensor product expansions for correlation in quantum many-body systems. Physical Review Series B: Condensed Matter and Materials Physics, 61. pp. 7348-7352. ISSN 1098-0121

Csanyi, G and Ismail Beigi, S and Arias, TA (1998) Paramagnetic structure for the soliton of the 30 degree partial dislocation in silicon. Physical Review Letters, 80. pp. 3984-3987. ISSN 0031-9007

Csanyi, G and Kertesz, J (1996) Scaling behaviour in discrete traffic models (vol 28, pg L427, 1995). J PHYS A-MATH GEN, 29. p. 471. ISSN 0305-4470

Csanyi, G and Kertesz, J (1995) Scaling behaviour in discrete traffic models. Journal of Physics -London- a Mathematical and General, 28. L427-L432. ISSN 0305-4470

Szlachta, WJ and Bartók, AP and Csányi, G Accuracy and transferability of GAP models for tungsten. (Unpublished)

Dragoni, D and Daff, TD and Csanyi, G and Marzari, N Achieving DFT accuracy with a machine-learning interatomic potential: thermomechanics and defects in bcc ferromagnetic iron. (Unpublished)

De, S and Bartók, AP and Csányi, G and Ceriotti, M Comparing molecules and solids across structural and alchemical space. Phys Chem Chem Phys, 18. pp. 13754-13769. (Unpublished)

Rosenbrock, CW and Homer, ER and Csányi, G and Hart, GLW Discovering the Building Blocks of Atomic Systems using Machine Learning. (Unpublished)

Gillan, MJ and Alfè, D and Bartók, AP and Csányi, G First-principles energetics of water: a many-body analysis. (Unpublished)

Stecher, T and Bernstein, N and Csányi, G Free energy surface reconstruction from umbrella samples using Gaussian process regression. (Unpublished)

Bernstein, N and Stecher, T and Csányi, G Free energy surface reconstruction from umbrella samples using Gaussian process regression II: Multiple collective variables. (Unpublished)

Csanyi, G and Pickard, CJ and Simons, BD and Needs, RJ Graphite intercalation compounds under pressure. (Unpublished)

Bartok, AP and De, S and Poelking, C and Bernstein, N and Kermode, J and Csanyi, G and Ceriotti, M Machine Learning Unifies the Modelling of Materials and Molecules. (Unpublished)

Bartok, AP and Gillan, MJ and Manby, FR and Csanyi, G Machine learning for predictive condensed-phase simulation. (Unpublished)

Cisneros, GA and Wikfeldt, KT and Ojamäe, L and Lu, J and Xu, Y and Torabifard, H and Bartók, AP and Csányi, G and Molinero, V and Paesani, F Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chem Rev, 116. pp. 7501-7528. (Unpublished)

Pártay, LB and Bartók, AP and Csányi, G Nested sampling for materials: the case of hard spheres. (Unpublished)

Csanyi, G and Domokos, G Nonsmooth geometry and collapse of flexible structures under smooth loads. (Unpublished)

Bartók, AP and Kondor, R and Csányi, G On representing chemical environments. (Unpublished)

Deringer, VL and Csanyi, G and Proserpio, DM Research data supporting "Extracting Crystal Chemistry from Amorphous Carbon Structures". (Unpublished)

Deringer, VL and Csanyi, G Research data supporting "Machine learning based interatomic potential for amorphous carbon". (Unpublished)

Cliffe, MJ and Bartok, AP and Kerber, RN and Grey, CP and Csanyi, G and Goodwin, AL Structural Simplicity as a Restraint on the Structure of Amorphous Silicon. Physical Review B - Condensed Matter and Materials Physics. (Unpublished)

Book Section

Payne, MC and Csanyi, G and De Vita, A (2005) Hybrid atomistic modelling of materials processes. In: Handbook of Materials Modeling. Springer.

Cantoro, M and Hofmann, S and Kleinsorge, B and Csanyi, G and Payne, MC and Ferrari, AC and Robertson, J (2004) Direct growth of carbon nanofibers on plastic substrates. In: Electric Properties of Synthetic Nanostructures: 17th International Winterschool/Euroconference on Electronic Properties of Novel Materials. AIP Conference Proceedings, 723 . American Institute of Physics, pp. 81-86.

Conference or Workshop Item

Moras, G and Ciacchi, LC and Csanyi, G and De Vita, A (2007) Modelling (100) hydrogen-induced platelets in silicon with a multi-scale molecular dynamics approach. In: UNSPECIFIED pp. 16-20..

Csanyi, G (2005) Towards a la carte accuracy in large scale computer simulations. In: Psi-k Conference, 2005-9- to --, Schwäbisch Gmünd, Germany.

Csanyi, G (2005) Embedding and locality in quantum mechanics. In: CECAM Workshop: Real space methods, 2005-6-20 to 2005-6-24, Lyon, France.

Rockenbauer, A and Csanyi, G and Fulop, F and Garaj, S and Korecz, L and Lukacs, R and Simon, F and Forro, L and Pekker, S and Janossy, A (2005) Electron delocalization and dimerization in solid C59N doped C60 fullerene. In: 19th International Winter School/Euroconference, 2005-3-12 to 2005-3-19, Kirchberg, Austria pp. 41-45..

Csanyi, G (2005) High dimensional interpolation: how to make a naive classical potential. In: Ab initio meets classical simulation, 2005-10-17 to 2005-10-19, Lyon, France.

Cantoro, M and Hofmann, S and Kleinsorge, B and Csanyi, G and Payne, MC and Ferrari, AC and Robertson, J (2004) Direct growth of carbon nanofibers on plastic substrates. In: UNSPECIFIED pp. 81-84..

Csanyi, G (2003) Learn-on-the-fly: An adaptive classical/quantum hybrid molecular dynamics scheme. In: MRS Fall Meeting, -- to --, Boston, Massachusetts, U.S.A..

Csanyi, G (2003) Learn-on-the-fly: an adaptive classical/quantum hybrid molecular dynamics scheme. In: CECAM Workshop: Towards Chemical Complexity, 2003-7- to --, Lyon, France.

Csanyi, G (2002) Nitrogen defect in carbon nanotubes. In: 4th International Conference Nanotechnology in Carbon and Related Materials Nanote C'02, 2002-8-28 to 2002-8-31, Brighton, Sussex, UK.

Csanyi, G (2000) New physics of the 30 degree partial dislocation in Silicon. In: EDS 2000, 2000-8-24 to --, Brighton, Great Britain.

Thesis

Csanyi, G (2001) New ab initio formulation of electron correlation and spin resonance. PhD thesis, UNSPECIFIED.

This list was generated on Wed Jul 26 13:44:57 2017 BST.