Article

Hehn, Anna-Sophia, Sertcan, Beliz, Belleflamme, Fabian, Chulkov, Sergey, Watkins, Matthew and Hutter, Jürg (2022) Excited-state properties for extended systems: Efficient hybrid density functional methods. Journal of Chemical Theory and Computation, 18 (7). ISSN 1549-9618

Kühne, Thomas D., Iannuzzi, Marcella, Del Ben, Mauro, Rybkin, Vladimir V., Seewald, Patrick, Stein, Frederick, Laino, Teodoro, Khaliullin, Rustam Z., Schütt, Ole, Schiffmann, Florian, Golze, Dorothea, Wilhelm, Jan, Chulkov, Sergey, Bani-Hashemian, Mohammad Hossein, Weber, Valéry, Borštnik, Urban, Taillefumier, Mathieu, Jakobovits, Alice Shoshana, Lazzaro, Alfio, Pabst, Hans, Müller, Tiziano, Schade, Robert, Guidon, Manuel, Andermatt, Samuel, Holmberg, Nico, Schenter, Gregory K., Hehn, Anna, Bussy, Augustin, Belleflamme, Fabian, Tabacchi, Gloria, Glöß, Andreas, Lass, Michael, Bethune, Iain, Mundy, Christopher J., Plessl, Christian, Watkins, Matthew, VandeVondele, Joost, Krack, Matthias and Hutter, Jürg (2020) CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152 (19). p. 194103. ISSN 0021-9606

Strand, Jack, Chulkov, Sergey, Watkins, Matthew and Shluger, Alexander (2019) First principles calculations of optical properties for oxygen vacancies in binary metal oxides. Journal of Chemical Physics, 150 (4). 044702. ISSN 0021-9606

Para, Frank, Bocquet, Frank, Nony, Laurent, Loppacher, Christian, Féron, Michel, Cherioux, Fréderic, Gao, David Z., Canova, Filippo Federici and Watkins, Matthew (2018) Micrometre-long covalent organic fibres by photoinitiated chain-growth radical polymerization on an alkali-halide surface. Nature Chemistry, 10 (11). pp. 1112-1117. ISSN 1755-4330

Watkins, Matthew (2018) Effect of electric field on migration of defects in oxides: Vacancies and interstitials in bulk MgO. Physical Review B, 98 (6). ISSN 2469-9950

Watkins, Matthew (2018) Relation between image charge and potential alignment corrections for charged defects in periodic boundary conditions. The Journal of Chemical Physics, 149 (2). 024103-1. ISSN 0021-9606

Elmaslmane, A.R., Watkins, Matthew and McKenna, K.P. (2018) First-Principles Modeling of Polaron Formation in TiO2 Polymorphs. Journal of Chemical Theory and Computation, 14 (7). pp. 3740-3751. ISSN 1549-9618

Miyazawa, Keisuke, Watkins, Matthew, Shluger, Alexander and Fukuma, Takeshi (2017) Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite-water interfaces. Nanotechnology, 28 (4). p. 245701. ISSN 0957-4484

Yim, C. M., Watkins, Matthew, Wolf, M. J., Pang, C. L., Hermansson, K. and Thornton, G. (2016) Engineering polarons at a metal oxide surface. Physical Review Letters, 117 (11). pp. 64021-64025. ISSN 0031-9007

Miyazawa, Keisuke, Kobayashi, Naritaka, Watkins, Matthew, Shluger, Alexander L., Amano, Ken-ichi and Fukuma, Takeshi (2016) A relationship between three-dimensional surface hydration structures and force distribution measured by atomic force microscopy. Nanoscale, 8 (13). pp. 7334-7342. ISSN 2040-3364

Gaberle, Julian, Gao, David Z., Watkins, Matthew B. and Shluger, Alexander L. (2016) Calculating the entropy loss on adsorption of organic molecules at insulating surfaces. The Journal of Physical Chemistry C, 120 (7). pp. 3913-3921. ISSN 1932-7447

El-Sayed, Al-Moatasem, Watkins, Matthew B., Grasser, Tibor, Afanas'ev, Valeri V. and Shluger, Alexander L. (2015) Hole trapping at hydrogenic defects in amorphous silicon dioxide. Microelectronic Engineering, 147 . pp. 141-144. ISSN 0167-9317

Murphy, Samuel T., Daraszewicz, Szymon L., Giret, Yvelin, Watkins, Matthew, Shluger, Alexander L., Tanimura, Katsumi and Duffy, Dorothy M. (2015) Dynamical simulations of an electronically induced solid-solid phase transformation in tungsten. Physical Review B, 92 (13). ISSN 1098-0121

Gao, David Z., Federici Canova, Filippo, Watkins, Matthew B. and Shluger, Alexander L. (2015) Efficient parametrization of complex molecule-surface force fields. Journal of Computational Chemistry, 36 (16). pp. 1187-1195. ISSN 0192-8651

El-Sayed, Al-Moatasem, Watkins, Matthew B., Grasser, Tibor, Afanas’ev, Valery V. and Shluger, Alexander L. (2015) Hydrogen-induced rupture of strained Si─O bonds in amorphous silicon dioxide. Physical Review Letters, 114 (11). p. 115503. ISSN 0031-9007

Amrous, Ania, Bocquet, Franck, Nony, Laurent, Para, Franck, Loppacher, Christian, Lamare, Simon, Palmino, Frank, Cherioux, Fréderic, Gao, David Z., Canova, Filippo Federici, Watkins, Matthew B. and Shluger, Alexander L. (2014) Molecular design and control over the morphology of self-assembled films on ionic substrates. Advanced Materials Interfaces, 1 (9). ISSN 2196-7350

Gao, David Zhe, Grenz, Josef, Watkins, Matthew, Canova, Filippo Federici, Schwarz, Alexander, Wiesendanger, Roland and Shluger, Alexander L. (2014) Using metallic noncontact atomic force microscope tips for imaging insulators and polar molecules: tip characterization and imaging mechanisms. ACS Nano, 8 (5). pp. 5339-5351. ISSN 1936-0851

El-Sayed, Al-Moatasem, Watkins, Matthew B., Afanas'ev, Valery V. and Shluger, Alexander L. (2014) Nature of intrinsic and extrinsic electron trapping in SiO 2. Physical Review B - Condensed Matter and Materials Physics, 89 (12). ISSN 1098-0121

Ling, Sanliang, Watkins, Matthew and Shluger, Alexander L. (2013) Effects of atomic scale roughness at metal/insulator interfaces on metal work function. Physical Chemistry Chemical Physics, 15 (45). pp. 19615-19624. ISSN 1463-9076

Ling, Sanliang, Watkins, Matthew B. and Shluger, Alexander L. (2013) Effects of atomic scale roughness at metal/insulator interfaces on metal work function. Physical Chemistry Chemical Physics, 15 (45). p. 19615. ISSN 1463-9076

El-Sayed, Al-Moatasem, Watkins, Matthew B., Shluger, Alexander L. and Afanas’ev, Valeri V. (2013) Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations. Microelectronic Engineering, 109 . pp. 68-71. ISSN 0167-9317

El-Sayed, Al-Moatasem, Watkins, Matthew, Shluger, Alexander L. and Afanas'ev, Valeri V. (2013) Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations. Microelectronic Engineering, 109 . pp. 68-71. ISSN 0167-9317

Ling, Sanliang, El-Sayed, Al-Moatasem, Lopez-Gejo, Francisco, Watkins, Matthew, Afanas'ev, V. V. and Shluger, Alexander L. (2013) A computational study of Si-H bonds as precursors for neutral E ′ centres in amorphous silica and at the Si/SiO2 interface. Microelectronic Engineering, 109 . pp. 310-313. ISSN 0167-9317

Ling, Sanliang, El-Sayed, Al-Moatasem, Lopez-Gejo, Francisco, Watkins, Matthew B., Afanas’ev, V.V. and Shluger, Alexander L. (2013) A computational study of Si–H bonds as precursors for neutral E' centres in amorphous silica and at the Si/SiO2 interface. Microelectronic Engineering, 109 . pp. 310-313. ISSN 0167-9317

Walsh, Aron, Buckeridge, John, Catlow, Richard A., Jackson, Adam J., Keal, Thomas W., Miskufova, Martina, Sherwood, Paul, Shevlin, Stephen A., Watkins, Matthew B., Woodley, Scott M. and Sokol, Alexey A. (2013) Limits to doping of wide band gap semiconductors. Chemistry of Materials, 25 (15). pp. 2924-2926. ISSN 0897-4756

Mulroue, Jack, Watkins, Matthew, Morris, Andrew J. and Duffy, Dorothy M. (2013) Trapping of He in intrinsic defects in zirconolite. Journal of Nuclear Materials, 437 (1-3). pp. 261-266. ISSN 0022-3115

Watkins, Matthew and Reischl, Bernhard (2013) A simple approximation for forces exerted on an AFM tip in liquid. Journal of Chemical Physics, 138 (15). ISSN 0021-9606

Ling, Sanliang, Watkins, Matthew and Shluger, Alexander L. (2013) Effects of oxide roughness at metal oxide interface: MgO on Ag(001). The Journal of Physical Chemistry C, 117 (10). pp. 5075-5083. ISSN 1932-7447

Schwarz, Alexander, Gao, David Z., Lammle, Knud, Grenz, Josef, Watkins, Matthew B., Shluger, Alexander L. and Wiesendanger, Roland (2013) Determining adsorption geometry, bonding, and translational pathways of a metal-organic complex on an oxide surface: Co-salen on NiO(001). Journal of Physical Chemistry C, 117 (2). pp. 1105-1112. ISSN 1932-7447

Reischl, Bernhard, Watkins, Matthew and Foster, Adam S. (2013) Free energy approaches for modeling atomic force microscopy in liquids. Journal of Chemical Theory and Computation, 9 (1). pp. 600-608. ISSN 1549-9618

Gao, David Z., Watkins, Matthew and Shluger, Alexander L. (2012) Transient mobility mechanisms of deposited metal atoms on insulating surfaces: Pd on MgO (100). Journal of Physical Chemistry C, 116 (27). pp. 14471-14479. ISSN 1932-7447

Trevethan, Thomas, Watkins, Matthew and Shluger, Alexander L. (2012) Models of the interaction of metal tips with insulating surfaces. Beilstein Journal of Nanotechnology, 3 (1). pp. 329-335. ISSN 2190-4286

Watkins, Matthew, Pan, D., Wang, E. G., Michaelides, A., VandeVondele, J. and Slater, B. (2011) Large variation of vacancy formation energies in the surface of crystalline ice. Nature Materials, 10 (10). pp. 794-798. ISSN 1476-1122

Watkins, Matthew, Berkowitz, Max L. and Shluger, Alexander L. (2011) Role of water in atomic resolution AFM in solutions. Physical Chemistry Chemical Physics, 13 (27). pp. 12584-12594. ISSN 1463-9076

Teobaldi, G., Lammle, K., Trevethan, T., Watkins, Matthew, Schwarz, A., Wiesendanger, R. and Shluger, A. L. (2011) Chemical resolution at ionic crystal surfaces using dynamic atomic force microscopy with metallic tips. Physical Review Letters, 106 (21). ISSN 0031-9007

Watkins, Matthew and Shluger, Alexander L. (2010) Mechanism of contrast formation in atomic force microscopy in water. Physical Review Letters, 105 (19). ISSN 0031-9007

Watkins, Matthew, VandeVondele, Joost and Slater, Ben (2010) Point defects at the ice (0001) surface. Proceedings of the National Academy of Sciences, 107 (28). pp. 12429-12434. ISSN 0027-8424

Pang, C. L., Watkins, Matthew, Cabailh, G., Ferrero, S., Ngo, L. T., Chen, Q., Humphrey, D. S., Shluger, A. L. and Thornton, G. (2010) Bonding of methyl phosphonate to TiO2(110). Journal of Physical Chemistry C, 114 (40). pp. 16983-16988. ISSN 1932-7447

Lardge, Jennifer S., Duffy, Dorothy M., Gillan, Mike J. and Watkins, Matthew (2010) Ab initio simulations of the interaction between water and defects on the calcite (101-4) surface. Journal of Physical Chemistry C, 114 (6). pp. 2664-2668. ISSN 19327447

Woodley, S. M., Watkins, Matthew, Sokol, A. A., Shevin, S. A. and Catlow, C. R. A. (2009) Construction of nano- and microporous frameworks from octahedral bubble clusters. Physical Chemistry Chemical Physics, 11 (17). pp. 3176-3185. ISSN 1463-9076

Watkins, Matthew, Shevlin, S. A., Sokol, A. A., Slater, B., Catlow, C. R. A. and Woodley, S. M. (2009) Bubbles and microporous frameworks of silicon carbide. Physical Chemistry Chemical Physics, 11 (17). pp. 3186-3200. ISSN 1463-9076

Watkins, Matthew, Trevethan, Thomas, Sushko, Maria L. and Shluger, Alexander L. (2008) Designing molecular architecture to control diffusion and adsorption on insulating surfaces. The Journal of Physical Chemistry C, 112 (11). pp. 4226-4231. ISSN 1932-7447

Giordano, Livia, Martinez, Umberto, Pacchioni, Gianfranco, Watkins, Matthew and Shluger, Alexander L. (2008) F and F+ centers on MgO/Ag(100) or MgO/Mo(100) ultrathin films: are they stable? The Journal of Physical Chemistry C, 112 (10). pp. 3857-3865. ISSN 1932-7447

Watkins, Matthew, Trevethan, T., Shluger, A. L. and Kantorovich, L. N. (2007) Dynamical processes at oxide surfaces studied with the virtual atomic force microscope. Physical Review B - Condensed Matter and Materials Physics, 76 (24). ISSN 1098-0121

Watkins, Matthew B., Foster, Adam S. and Shluger, Alexander L. (2007) Hydrogen cycle on CeO2 (111) surfaces: density functional theory calculations. The Journal of Physical Chemistry C, 111 (42). pp. 15337-15341. ISSN 1932-7447

Trevethan, T., Watkins, Matthew, Shluger, A. L., Polesel-Maris, J., Gauthier, S. and Kantorovich, L. N. (2007) A comparison of dynamic atomic force microscope set-ups for performing atomic scale manipulation experiments. Nanotechnology, 18 (34). ISSN 0957-4484

Trevethan, T., Watkins, Matthew, Kantorovich, L. N. and Shluger, A. L. (2007) Controlled manipulation of atoms in insulating surfaces with the virtual atomic force microscope. Physical Review Letters, 98 (2). ISSN 0031-9007

Trevethan, T., Watkins, Matthew, Kantorovich, L. N., Shluger, A. L., Polesel-Maris, J. and Gauthier, S. (2006) Modelling atomic scale manipulation with the non-contact atomic force microscope. Nanotechnology, 17 (23). pp. 5866-5874. ISSN 0957-4484

Watkins, Matthew B. and Shluger, Alexander L. (2006) Manipulation of defects on oxide surfaces via barrier reduction induced by atomic force microscope tips. Physical Review B, 73 (24). ISSN 1098-0121

Sushko, M. L., Gal, A. Y., Watkins, Matthew and Shluger, A. L. (2006) Modelling of non-contact atomic force microscopy imaging of individual molecules on oxide surfaces. Nanotechnology, 17 (8). pp. 2062-2072. ISSN 0957-4484

Watkins, Matthew, Mainwood, A. and Davies, G. (2003) The effects of spin-orbit coupling on uniaxial stress measurements. Diamond and Related Materials, 12 (3-7). pp. 503-506. ISSN 0925-9635

Watkins, Matthew and Mainwood, A. (2003) Ab initio modelling of transition metals in diamond. Journal of Physics: Condensed Matter, 15 (39). S2913-S2927. ISSN 0953-8984

Smith, Alexander, Mainwood, Alison and Watkins, Matthew (2002) The kinetics of the capture of nitrogen by nickel defects in diamond. Diamond and Related Materials, 11 (3-6). pp. 312-315. ISSN 0925-9635

Book Section

Bersuker, Gennadi, Watkins, Matthew B. and Shluger, Alexander L. (2016) Characterizing Defects Responsible for Charge Transport Characteristics at Interfaces of Nano-Thick Materials Stacks. In: Oxide materials at the two-dimensional limit. Springer Series in Materials Science, pp. 311-333. ISBN 9783319283302, 9783319283326

Reischl, Bernhard, Canova, Filippo Federici, Spijker, Peter, Watkins, Matthew and Foster, Adam (2015) Simulating solid-liquid interfaces in atomic force microscopy. In: Noncontact atomic force microscopy. NanoScience and Technology, 97 . Springer Verlag, pp. 379-409. ISBN 9783319155876, 9783319155883

Conference or Workshop contribution

Veksler, D., Bersuker, G., Watkins, Matthew and Shluger, A. (2014) Activation of electrically silent defects in the high-k gate stacks. In: 52nd IEEE International Reliability Physics Symposium (IRPS 2014), 1-5 June 2014, Waikoloa, HI, USA.