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Number of items: 49.

April 2012

Bristowe, N. C. and Fix, T. and Blamire, M. G. and Littlewood, P. B. and Artacho, Emilio (2012) Proposal of a One-Dimensional Electron Gas in the Steps at the LaAlO_{3}-SrTiO_{3} Interface. Physical Review Letters, 108 (16). p. 166802. DOI 10.1103/PhysRevLett.108.166802

January 2012

Bristowe, N. C. and Stengel, Massimiliano and Littlewood, P. B and Pruneda, J. M and Artacho, Emilio (2012) Electrochemical ferroelectric switching. Physical Review B (Condensed Matter and Materials Physics), 85 (2).

May 2011

Bristowe, N. C. and Littlewood, P. B. and Artacho, Emilio (2011) Surface defects and conduction in polar oxide heterostructures. Physical Review B (Condensed Matter and Materials Physics), 83 (20). p. 205405. DOI 10.1103/PhysRevB.83.205405

April 2011

Marí, Bernabé and Moya, Monica M. and Singh, Krishan C. and Mollar, Miquel and Palacios, Pablo and Artacho, Emilio and Wahnón, Perla (2011) Characterization of electrodeposited zinc oxide/tetrasulphonatedcopper phthalocyanines (ZnO/Ts-CuPc) hybrid films and their photoelectrochemical properties. Journal of Electroanalytical Chemistry, 653 (1-2). pp. 86-92. DOI 10.1016/j.jelechem.2010.12.023

March 2011

Bristowe, N C and Littlewood, P B and Artacho, Emilio (2011) The net charge at interfaces between insulators. Journal of Physics: Condensed Matter, 23 (8). 081001. DOI 10.1088/0953-8984/23/8/081001

January 2011

Wang, Jue and Román-Pérez, G. and Soler, Jose M. and Artacho, Emilio and Fernández-Serra, M.-V. (2011) Density, structure, and dynamics of water: The effect of van der Waals interactions. The Journal of Chemical Physics, 134 (2). 024516. DOI 10.1063/1.3521268

May 2010

Hong, Jiawang and Catalan, G. and Fang, D. N. and Artacho, Emilio and Scott, J. F. (2010) Topology of the polarization field in ferroelectric nanowires from first principles. Physical Review B, 81 (17). p. 172101. DOI 10.1103/PhysRevB.81.172101

March 2010

Hong, J. W. and Catalan, G. and Scott, J. F. and Artacho, E. (2010) The flexoelectricity of barium and strontium titanates from first principles. Journal of Physics: Condensed Matter, 22 (11). p. 112201. DOI 10.1088/0953-8984/22/11/112201

January 2010

Goncalves-Ferreira, Liliana and Redfern, Simon A. T. and Artacho, Emilio and Salje, Ekhard K. H. and Lee, William T. (2010) Trapping of oxygen vacancies in the twin walls of perovskite. Physical Review B, 81 (2). 024109. DOI 10.1103/PhysRevB.81.024109

September 2009

Munoz-Garcia, A. B. and Artacho, E. and Seijo, L. (2009) Atomistic and electronic structure of antisite defects in yttrium aluminum garnet: Density-functional study. Physical Review B (Condensed Matter and Materials Physics), 80 (1). 014105-8. DOI 10.1103/PhysRevB.80.014105

July 2009

Bristowe, N. C. and Artacho, E. and Littlewood, P. B. (2009) Oxide superlattices with alternating p and n interfaces. Physical Review B (Condensed Matter and Materials Physics), 80 (4). 045425-5. DOI 10.1103/PhysRevB.80.045425

March 2009

Salje, E. K. H. and Artacho, E. and Austen, K. F. and Bruin, R. P. and Calleja, M. and Chappell, H. F. and Chiang, G. T. and Dove, M. T. and Frame, I. and Goodwin, A. L. and Kleese van Dam, K. and Marmier, A. and Parker, S. C. and Pruneda, J. M. and Todorov, I. T. and Trachenko, K. and Tyer, R. P. and Walker, A. M. and White, T. O. H. (2009) eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890). pp. 967-985. DOI 10.1098/rsta.2008.0195

February 2009

Pruneda, J. M. and Sánchez-Portal, D. and Arnau, A. and Juaristi, J. I. and Artacho, E. (2009) Heating electrons with ion irradiation: A first-principles approach. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 267 (4). pp. 590-593. ISSN 0168-583X DOI 10.1016/j.nimb.2008.11.012

Goncalves-Ferreira, L. and Redfern, S. A. T. and Artacho, E. and Salje, E. K. H. (2009) The intrinsic elasticity of twin walls: Ferrielectric twin walls in ferroelastic CaTiO[sub 3]. Applied Physics Letters, 94 (8). 081903-3. DOI 10.1063/1.3089690

June 2008

Artacho, E. (2008) Fixing hiring practices means asking the right question. Nature Publishing Group.

2008

Head-Gordon, M. and Artacho, E. (2008) Chemistry on the computer. Physics Today, 61 (4). DOI 10.1063/1.2911179

Austen, K. F. and White, T. O. H. and Marmier, A. and Parker, S. C. and Artacho, E. and Dove, M. T. (2008) Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. Journal of Physics: Condensed Matter, 20 (3). 035215. DOI 10.1088/0953-8984/20/03/035215

Goncalves-Ferreira, L. and Redfern, S. A. T. and Artacho, E. and Salje, E. K. H. (2008) Ferrielectric Twin Walls in CaTiO[sub 3]. Physical Review Letters, 101 (9). 097602-4.

Trachenko, K. and Brazhkin, V. V. and Ferlat, G. and Dove, M. T. and Artacho, E. (2008) First-principles calculations of structural changes in B[sub 2]O[sub 3] glass under pressure. Physical Review B (Condensed Matter and Materials Physics), 78 (17). pp. 172102-4. ISSN 0168-583X DOI 10.1103/PhysRevB.78.172102

Kohanoff, J. and Artacho, E. and Tokesi, K. and Sulik, B. (2008) First-principles molecular dynamics simulations of the interaction of ionic projectiles with liquid water and ice. RADIATION DAMAGE IN BIOMOLECULAR SYSTEMS: Proceedings of the 5th International Conference (RADAM 2008 . AIP.

Mate, B. and Galvez, O. and Martin-Llorente, B. and Moreno, M. A. and Herrero, V. J. and Escribano, R. and Artacho, E. (2008) Ices of CO2/H2O Mixtures. Reflection-Absorption IR Spectroscopy and Theoretical Calculations. Journal of Physical Chemistry A, 112 (3). pp. 457-465. DOI 10.1021/jp0769983

Brazhkin, V. V. and Katayama, Y. and Trachenko, K. and Tsiok, O. B. and Lyapin, A. G. and Artacho, E. and Dove, M. T. and Ferlat, G. and Inamura, Y. and Saitoh, H. (2008) Nature of the Structural Transformations in B[sub 2]O[sub 3] Glass under High Pressure. Physical Review Letters, 101 (3). 035702-4. DOI 10.1103/PhysRevLett.101.035702

Artacho, E. and Anglada, E. and Diéguez, O. and Gale, J. D. and García, A. and Junquera, J. and Martin, R. M. and Ordejón, P. and Pruneda, J. M. and Sánchez-Portal, D. and Soler, J. M. (2008) The SIESTA method; developments and applicability. Journal of Physics: Condensed Matter, 20 (6). 064208. DOI 10.1088/0953-8984/20/6/064208

December 2007

Pruneda, J. M. and Sanchez-Portal, D. and Arnau, A. and Juaristi, J. I. and Artacho, E. (2007) Electronic stopping power in LiF from first principles. Physical Review Letters, 99 (23). pp. 235501-4. DOI 10.1103/PhysRevLett.99.235501

June 2007

Artacho, E. (2007) Electronic stopping in insulators: a simple model. Journal of Physics Condensed Matter, 19 (27). p. 275211. DOI 10.1088/0953-8984/19/27/275211

January 2007

Batista, R. J. C. and Ordejon, P. and Chacham, H. and Artacho, E. (2007) Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts. Physical Review B, 75. 041402(R). DOI 10.1103/PhysRevB.75.041402

2007

Pruneda, J. M. and Ferrari, V. and Rurali, R. and Littlewood, P. B. and Spaldin, N. A. and Artacho, E. (2007) Ferrodistortive instability at the (001) surface of half-metallic manganites. Physical Review Letters, 99 (22). pp. 226101-1.

Bismayer, U. and Dove, M. T. and Artacho, E. and Scott, J. F. and Redfern, S. A. T. (2007) Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS. Journal of Physics Condensed Matter, 19 (27). p. 270301. DOI 10.1088/0953-8984/19/27/270301

Hueso, L. E. and Pruneda, J. M. and Ferrari, V. and Burnell, G. and Valdes-Herrera, J. P. and Simons, B. D. and Littlewood, P. B. and Artacho, E. and Fert, A. and Mathur, N. D. (2007) Transformation of spin information into large electrical signals via carbon nanotubes. Nature, 445 (7126). 410-413, Open access preprint from www.arXiv.org : cond. DOI 10.1038/nature05507

2006

Trachenko, K. and Todorov, I. T. and Dove, M. T. and Artacho, E. and Smith, B. (2006) Atomistic simulations of resistance to amorphization by radiation damage. Physical Review B, 73. p. 174207. DOI 10.1103/PhysRevB.73.174207

Artacho, E. and Beck, T. and Hernandez, E. (2006) Current trends in electronic structure: Real-space, embedding and linear scaling techniques. Physica Status Solidi B-Basic Solid State Physics, 243 (5). DOI 10.1002/pssb.200690008

Ferrari, V. and Pruneda, J. M. and Artacho, E. (2006) Density functionals and half-metallicity in La2/3Sr1/3MnO3. Physica Status Solidi A: Applications and Materials Science, 203. 1437-1441; Open access preprint from www.arXiv.org : cond. DOI 10.1002/pssa.200566183

Fernández-Serra, M. V. and Artacho, E. (2006) Electrons and hydrogen-bond connectivity in liquid water. Physical Review Letters, 96. Art. no. 016404 p 1-4; Open access preprint from www.arXiv.org : cond. DOI 10.1103/PhysRevLett.96.016404

Heady, L. and Fernández-Serra, M. and Mancera, R. L. and Joyce, S. and Venkitaraman, A. R. and Artacho, E. and Skylaris, C. K. and Ciacchi, L. C. and Payne, M. C. (2006) Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations. Journal of Medicinal Chemistry, 49. pp. 5141-5153. DOI 10.1021/jm060190+

Austen, K. F. and White, T. O. H. and Bruin, R. P. and Dove, M. T. and Artacho, E. and Tyer, R. P. (2006) Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies. In: Proceedings of the UK e-Science All Hands Meeting 2006. UK e-Science, pp. 645-652. ISBN 0955398800

Du, Z. and Alexander, V. N. and Alfredsson, M. and Artacho, E. and Austen, K. F. and Bennett, N. D. and Blanchard, M. and Brodholt, J. P. and Bruin, R. P. and Catlow, C. R. A. and Chapman, C. and Cooke, D. J. and Cooper, T. G. and Dove, M. T. and Emmerich, W. and Hasan, S. M. and Kerisit, S. and de Leeuw, N. H. and Lewis, G. J. and Marmier, A. and Parker, S. C. and Price, G. D. and Smith, W. and Todorov, I. T. and Tyer, R. and Kleese van Dam, K. and Walker, A. M. and White, T. O. H. and Wright, K. (2006) A virtual research organization enabled by eMinerals minigrid: An integrated study of the transport and immobilisation of arsenic species in the environment. In: Proceedings of the UK e-Science All Hands Meeting 2006. National eScience Centre, pp. 481-488. ISBN 0955398800

September 2005

Dove, M. T. and Artacho, E. and White, T. O. and Bruin, R. P. and Tucker, M. G. and Murray-Rust, P. and Allan, R. J. and Kleese van Dam, K. and Smith, W. and Tyer, R. P. and Todorov, I. and Emmerich, W. and Chapman, C. and Parker, S. C. and Marmier, A. and Alexandrov, V. and Lewis, G. J. and Hasan, S. M. and Thandavan, A. and Wright, K. and Catlow, C. R. A. and Blanchard, M. and de Leeuw, N. H. and Du, Z. and Price, G. D. and Brodholt, J. and Alfredsson, M. (2005) The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations. In: Proceedings of All Hands 2005, Nottingham.

White, T. O. and Bruin, R. P. and Wakelin, J. and Chapman, C. and Osborn, D. and Murray-Rust, P. and Artacho, E. and Dove, M. T. and Calleja, M. (2005) eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 773-780. ISBN 1904425534

April 2005

Pruneda, J. M. and Le Polles, L. and Farnan, I. and Trachenko, K. and Dove, M. T. and Artacho, E. (2005) Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4. Molecular Simulation, 31. pp. 349-354. DOI 10.1080/08927020500066916

2005

Artacho, E. and Gale, J. and Garcia, A. and Junquera, J. and Sánchez-Portal, D. and Ordejón, P. and Soler, J. M. (2005) Electronic structure calculations with localized orbitals. The Siesta method. In: Handbook of Materials Modeling. Springer, Berlin. ISBN 978-1-4020-3287-5

Pruneda, J. M. and Artacho, E. (2005) Energetics of intrinsic point defects in ZrSiO4. Physical Review B, 71. art. no. 094113.

Pruneda, J. M. and Artacho, E. (2005) First-principles study of structural, elastic, and bonding properties of pyrochlores. Physical Review B, 72. Art. No. 085107. DOI 10.1103/PhysRevB.72.085107

Trachenko, K. and Pruneda, J. M. and Artacho, E. and Dove, M. T. (2005) How the nature of the chemical bond governs resistance to amorphization by radiation damage. Physical Review B, 71. Art no:184104. DOI 10.1103/PhysRevB.71.184104

Martin-Samos, L. and Limoge, Y. and Crocombette, J. P. and Roma, G. and Richard, N. and Anglada, E. and Artacho, E. (2005) Neutral self-defects in a silica model: A first-principles study. Physical Review B, 71. art no. 014116. DOI 10.1103/PhysRevB.71.014116

Trachenko, K. and Dove, M. T. and Salje, E. K. H. and Todorov, I. and Smith, W. W. and Pruneda, J. M. and Artacho, E. (2005) Radiation damage in the bulk and at the surface. Molecular Simulation, 31. pp. 355-359. DOI 10.1080/08927020500066825

Fernández-Serra, M. V. and Ferlat, G. and Artacho, E. (2005) Two exchange-correlation functionals compared for first-principles liquid water. Molecular Simulation, 31 (5). pp. 361-366. DOI 10.1080/08927020500066726

Chapman, C. and Wakelin, J. and Artacho, E. and Dove, M. T. and Calleja, M. and Bruin, R. and Emmerich, W. (2005) Workflow issues in atomistic simulations. Molecular Simulation, 31 (5). pp. 323-328. DOI 10.1080/08927020500065223

Alfredsson, M. and Artacho, E. and Blanchard, M. and Brodholt, J. P. and Catlow, C. R. A. and Cooke, D. J. and Dove, M. T. and Du, Z. and de Leeuw, N. H. and Marmier, A. and Parker, S. C. and Price, G. D. and Pruneda, J. M. and Smith, W. and Todorov, I. and Trachenko, K. and Wright, K. (2005) eMinerals: Science outcomes enabled by new grid tools. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 788-795. ISBN 1904425534

November 2004

Fernández-Serra, M. V. and Artacho, Emilio (2004) Network equilibration and first-principles liquid water. Journal of Chemical Physics, 121 (22). p. 11136. ISSN 0021-9606, ESSN: 1089-7690 DOI 10.1063/1.1813431

This list was generated on Wed Oct 18 18:30:40 2017 BST.

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