Article

Abbasi-Pérez, David, Hongqian, Sang, Pérez-García, Lluïsa, Floris, Andrea, Amabilino, David B, Raval, Rasmita, Recio, J. Manuel and Kantorovich, Lev (2019) Controlling preferential motion of chiral molecular walkers at a surface. Chemical Science, 23 . pp. 5864-5874. ISSN 2041-6520

Aeschlimann, Simon, Bauer, Sebastian V., Vogtland, Maximilian, Stadtmüller, Benjamin, Aeschlimann, Martin, Floris, Andrea, Bechstein, Ralf and Kühnle, Angelika (2020) Creating a regular array of metal-complexing molecules on an insulator surface at room temperature. Nature Communications, 11 . p. 6424. ISSN 2041-1723

Aeschlimann, Simon, Bauer, Sebastian V., Vogtland, Maximilian, Stadtmüller, Benjamin, Aeschlimann, Martin, Floris, Andrea, Bechstein, Ralf, Kühnle, Angelika, UNSPECIFIED and UNSPECIFIED (2020) Creating a regular array of metal-complexing molecules on an insulator surface at room temperature. Nature Communications, 11 (1). ISSN 2041-1723

Allarton, Richard, Yao, Jun, Clifford, Tyler, Hitchborn, Benjamin, Parker, Liam J and Shaw, Joshua (2020) Surface flow modification of aerofoils for automotive racing car applications. International Journal of Modern Physics B, 34 (14n16). p. 2040096. ISSN 0217-9792

Ambrus, A. V., Busuioc, S., Wagner, A. J., Paillusson, Fabien and Kusumaatmaja, Halim (2019) Multicomponent flow on curved surfaces : A vielbein lattice Boltzmann approach. Physical Review E . ISSN 2470-0045

Andreussi, Oliviero, Brumme, Thomas, Bunau, Oana, Buongiorno Nardelli, Marco, Calandra, Matteo, Car, Roberto, Cavazzoni, Carlo, Ceresoli, Davide, Cococcioni, Matteo, Colonna, Nicola, Carnimeo, Ivan, Dal Corso, Andrea, de Gironcoli, Stefano, Delugas, Pietro, DiStasio, Robert, Ferretti, Andrea, Floris, Andrea, Fratesi, Guido, Fugallo, Giorgia, Gebauer, Ralph, Gerstmann, Uwe, Giustino, Feliciano, Gorni, Tommaso, Jia, Junteng, Kawamura, Mitsuaki, Ko, Hsin-Yu, Kokalj, Anton, Küçükbenli, Emine, Lazzeri, Michele, Marsili, Margherita, Marzari, Nicola, Mauri, Francesco, Nguyen, Ngoc Linh, Nguyen, Huy-Viet, Otero-de-la-Roza, Alberto, Paulatto, Lorenzo, Poncé, Samuel, Giannozzi, Paolo, Rocca, Dario, Sabatini, Riccardo, Santra, Biswajit, Schlipf, Martin, Seitsonen, Ari Paavo, Smogunov, Alexander, Timrov, Iurii, Thonhauser, Timo, Umari, Paolo, Vast, Nathalie, Wu, Xifan and Baroni, Stefano (2017) Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics: Condensed Matter . ISSN 0953-8984

Benet, Jorge, Paillusson, Fabien and Kusumaatmaja, Halim (2017) On the critical Casimir interaction between anisotropic inclusions on a membrane. Physical Chemistry Chemical Physics, 19 . pp. 24188-24196. ISSN 1463-9076

Bernardini, Fabio, Boeri, Lilia, Floris, Andrea, Franchini, Cesare, Profeta, Gianni and Sanna, Antonio (2019) Preface Special Issue on novel superconducting and magnetic materials. Journal of Physics: Condensed Matter, 32 (4). ISSN 0953-8984

Blanchard, M., Dauphas, N., Hu, M. Y., Roskosz, M., Alp, E. E., Golden, D. C., Sio, C. K., Tissot, F. L. H., Zhao, J., Gao, L., Morris, R. V., Fornace, M., Floris, A., Lazzeri, M. and Balan, E. (2015) Reduced partition function ratios of iron and oxygen in goethite. Geochimica et Cosmochimica Acta, 151 . pp. 19-33. ISSN 0016-7037

Cococcioni, Matteo and Floris, Andrea (2021) Magnetic Energy Landscape of Dimolybdenum Tetraacetate on a Bulk Insulator Surface. Applied Sciences, 11 (9). p. 3806. ISSN 2076-3417

Cutsuridis, Vassilis and Kahol, Pawan K. (2008) Derivation and evaluation of the fourth moment of NMR lineshape in zero-field. Solid State Nuclear Magnetic Resonance, 34 (3). pp. 191-195. ISSN 0926-2040

D'Aguanno, Bruno, Mani, Karthik, Grace, Nirmala and Floris, Andrea (2018) Thermostatic properties of nitrate molten salts and their solar and eutectic mixtures. Scientific Reports, 8 . p. 10485. ISSN 978-0-470-68617-1

Diaz, Javier, Pinna, Marco, Cullen, Breen, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2023) Block Copolymer Nanocomposites under Confinement: Effect on Frustrated Phases. Macromolecules, 56 (13). ISSN 0024-9297

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2019) Co-assembly of Janus nanoparticles in block copolymer systems. Soft Matter, 15 (31). pp. 6400-6410. ISSN 1744-683X

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2019) Large scale three dimensional simulations of hybrid block copolymer/nanoparticle systems. Soft Matter, 45 . pp. 9325-9335. ISSN 1744-683X

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2022) Nanoparticle anisotropy induces sphere-to-cylinder phase transition in block copolymer melts. Soft Matter Communication, 19 . ISSN 1744-683X

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2021) Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers. Advanced Theory and Simulations . ISSN 2513-0390

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2019) Nonspherical Nanoparticles in Block Copolymer Composites: Nanosquares, Nanorods, and Diamonds. Macromolecules, 52 (21). pp. 8285-8294. ISSN 0024-9297

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2021) Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran. Macromolecular Theory and Simulations . ISSN 1022-1344

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei and Pagonabarraga, Ignacio (2018) Phase Behavior of Block Copolymer Nanocomposite Systems. Advanced Theory and Simulations, 1 (9). ISSN 2513-0390

Diaz, Javier, Pinna, Marco, Zvelindovsky, Andrei V., Asta, Adelchi and Pagonabarraga, Ignacio (2017) Cell dynamic simulations of diblock copolymer/colloid systems. Macromolecular Theory and Simulations, 26 (1). ISSN 1521-3919

Dickens, Christopher, Kinsella, Adam O. J., Watkins, Matt and Booth, Matthew (2022) The Presence of Charge Transfer Defect Complexes in Intermediate Band CuAl1−pFepS2. Crystals, 12 (12). p. 1823. ISSN 2073-4352

Floris, Andrea, Haq, Sam, In’t Veld, Mendel, Amabilino, David, Raval, Rasmita and Kantorovich, Lev (2016) Driving forces for covalent assembly of porphyrins by selective C-H bond activation and intermolecular coupling on a copper surface. Journal of the American Chemical Society, 138 (18). pp. 5837-5847. ISSN 0002-7863

Floris, Andrea, Timrov, I., Himmetoglu, B., Marzari, N., de Gironcoli, S. and Cococcioni, M. (2020) Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials. Physical Review B, 101 (6). ISSN 2469-9950

Guo, Chunyan, Wang, Yu, Kittelmann, Markus, Kantorovitch, Lev, Kühnle, Angelika and Floris, Andrea (2017) Mechanisms of covalent dimerization on a bulk insulating surface. The Journal of Physical Chemistry C, 121 (18). pp. 10053-10062. ISSN 1932-7447

Haq, Sam, Wit, Bareld, Sang, Hongqian, Floris, Andrea, Wang, Yu, Wang, Jianbo, Pérez-García, Lluïsa, Kantorovitch, Lev, Amabilino, David B. and Raval, Rasmita (2015) A small molecule walks along a surface between porphyrin fences that are assembled In situ. Angewandte Chemie International Edition, 54 (24). pp. 7101-7105. ISSN 1433-7851

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

Horikiri, Kana, Yao, Yufeng and Yao, Jun (2015) Numerical optimisation of thermal comfort improvement for indoor environment with occupants and furniture. Energy and Buildings, 88 . pp. 303-315. ISSN 0378-7788

Javier, Diaz, Pinna, Marco, Zvelindovsky, Andrei, Pagonaborraga, Ignacio and Shenhar, Roy (2020) Block Copolymer–Nanorod Co-assembly in Thin Films: Effects of Rod–Rod Interaction and Confinement. Macromolecules, 53 (8). pp. 3234-3249. ISSN 0024-9297

Kelly, Ross E. A., Xu, Wei, Lukas, Maya, Otero, Roberto, Mura, Manuela, Lee, Young-Joo, Laegsgaard, Erik, Stensgaard, Ivan, Kantorovich, Lev N. and Besenbacher, Flemming (2008) An investigation into the interactions between self-assembled adenine molecules and a Au(111) surface. Small, 4 (9). pp. 1494-1500. ISSN 1613-6810

Krumbein, Lukas, Anggara, Kelvin, Stella, Martina, Michnowicz, Tomasz, Ochner, Hannah, Abb, Sabine, Rinke, Gordon, Portz, André, Dürr, Michael, Schlickum, Uta, Baldwin, Andrew, Floris, Andrea, Kern, Klaus and Rauschenbach, Stephan (2021) Fast Molecular Compression by a Hyperthermal Collision Gives Bond-Selective Mechanochemistry. Physical Review Letters, 126 (5). 056001. ISSN 0031-9007

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

Leonardi, Erminia, Floris, Andrea, Bose, Sankhadeep and D'Aguanno, Bruno (2020) Unified Description of the Specific Heat of Ionic Bulk Materials Containing Nanoparticles. ACS Nano, 15 (1). pp. 563-574. ISSN 1936-0851

Li, Junning, Wang, Yu, Curcio, Davide, Lizzit, Silvano, Baraldi, Alessandro, Kantorovich, Lev and Floris, Andrea (2017) Ethylene Dissociation on Ni3Al(111). The Journal of Physical Chemistry C, 121 (14). pp. 7967-7976. ISSN 1932-7447

Mura, M., Sun, X., Silly, F., Jonkman, H. T., Briggs, G. A. D., Castell, M. R. and Kantorovich, L. N. (2010) Experimental and theoretical analysis of H-bonded supramolecular assemblies of PTCDA molecules. Physical Review B, 81 (19). ISSN 1098-0121

Paillusson, Fabien, Pennington, Matthew R. and Kusmaatmaja, Halim (2016) Phase separation on bicontinuous cubic membranes: symmetry breaking, reentrant, and domain faceting. Physical Review Letters, 117 . 058101. ISSN 0031-9007

Paris, Chiara, Floris, Andrea, Aeschlimann, Simon, Neff, Julia, Kling, Felix, Kühnle, Angelika and Kantorovich, Lev (2018) Kinetic control of molecular assembly on surfaces. Communications Chemistry, 1 (66). ISSN 2399-3669

Prabhu, Saurabh, Dennison, Sarah R., Mura, Manuela, Lea, Robert W., Snape, Timothy J. and Harris, Frederick (2014) Cn-AMP2 from green coconut water is an anionic anticancer peptide. Journal of Peptide Science, 20 (12). pp. 909-915. ISSN 1075-2617

Richter, Antje, Floris, Andrea, Bechstein, Ralf, Kantorovich, Lev and Kühnle, Angelika (2018) On-surface synthesis on a bulk insulator surface. Journal of Physics: Condensed Matter, 30 (13). pp. 1-15. ISSN 0953-8984

Spencer, Russell K. W., Vorselaars, Bart and Matsen, Mark W. (2017) Continuous thermodynamic integration in field-theoretic simulations of structured polymers. Macromolecular Theory and Simulations, 26 (5). p. 1700036. ISSN 1022-1344

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

Syawitri, Taurista Perdana, Yao, Yu-Feng, Yao, Jun and Chandra, Budi (2020) The effect of gurney flap on flow characteristics of vertical axis wind turbine. International Journal of Modern Physics B, 34 (14n16). p. 2040107. ISSN 0217-9792

Syawitri, Taurista Perdana, Yao, Yufeng, Yao, Jun and Chandra, Budi (2020) Assessment of stress-blended eddy simulation model for accurate performance prediction of vertical axis wind turbine. International Journal of Numerical Methods for Heat & Fluid Flow, 31 (2). pp. 655-673. ISSN 0961-5539

Vorselaars, Bart (2023) Efficient Langevin and Monte Carlo sampling algorithms: the case of field-theoretic simulations. The Journal of Chemical Physics, 158 (11). p. 114117. ISSN 0021-9606

Vorselaars, Bart, Spencer, Russell K. W. and Matsen, Mark W. (2020) Instability of the Microemulsion Channel in Block Copolymer-Homopolymer Blends. Physical Review Letters, 125 (11). p. 117801. ISSN 0031-9007

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

Yao, J., Yao, Y., Patel, M. K. and Mason, P. J. (2007) On Reynolds number and scaling effects in microchannel flows. The European Physical Journal - Applied Physics, 37 (2). pp. 229-235. ISSN 1286-0042

Zangi, Ronen and Roccatano, Danilo (2016) Strings-to-rings transition and antiparallel dipole alignment in two-dimensional methanols. Nano Letters, 16 (5). pp. 3142-3147. ISSN 1530-6984

Zhou, Jin-Jian, Park, Jinsoo, Timrov, Iurii, Floris, Andrea, Cococcioni, Matteo, Marzari, Nicola, Bernardi, Marco and UNSPECIFIED (2021) Ab initio electron-phonon interactions in correlated electron systems. Physical Review Letters, 127 . p. 126404. ISSN 0031-9007

Zimmermann, Nils E.R., Vorselaars, Bart, Quigley, David and Peters, Baron (2015) Nucleation of NaCl from aqueous solution: critical sizes, ion-attachment kinetics, and rates. Journal of the American Chemical Society, 137 (41). pp. 13352-13361. ISSN 0002-7863

Zimmermann, Nils. E. R., Vorselaars, Bart, Espinosa, Jorge R., Quigley, David, Smith, William R., Sanz, Eduardo, Vega, Carlos and Peters, Baron (2018) NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates. The Journal of Chemical Physics, 148 (22). p. 222838. ISSN 0021-9606

Book Section

Roccatano, Danilo (2017) A short introduction to the molecular dynamics simulation of nanomaterials. In: Micro and nanomanufacturing. Springer Nature, pp. 123-155. ISBN 9783319671307, 9783319671321

Yao, J., Mouzoun, O., Yao, Y. and Mason, P. (2007) Unsteady RANS simulation of flow separation over Ahmed car model. In: emailDelicious Physics and Astronomy IUTAM Symposium on Unsteady Separated Flows and their Control. IUTAM Bookseries (closed), 14 (14). Springer, pp. 471-476. ISBN 9781402098970

Yao, J., Yao, Y., Mason, P. J., Zhang, T., Heyes, F. J. G. and Roach, P. E. (2010) Simulation of gas-water two-phase flow in diesel turbocharger. In: The 6th International Symposium on Multiphase Flow, Heat Mass Transfer and Energy Conversion (AIP Conference Proceedings / Materials Physics and Applications) American Institute of Physics Conference Proceedings. 2010AIPC.1207..723Y, 1207 . American Inst. of Physics, USA, pp. 723-728. ISBN 9780735407442

Conference or Workshop contribution

Bhanja, Sanjukta and Srivastava, Saket (2005) Bayesian modeling of quantum-dot-cellular-automata circuits. In: NSTI Nanotechnology Conference 2005e, 8 - 12 May 2005, Anaheim.

Castagna, J., Yao, Y. and Yao, J. (2012) Numerical simulation of a turbulent flow over an axisymmetric hill. In: The 50th AIAA Aerospace Sciences Meeting, 9 - 12 Jan 2012, 9 - Gaylord Opryland Resort & Convention Center, Nashville, Tennessee.

Horikiri, K., Yao, Y. and Yao, Jun (2012) Numerical study of unsteady airflow phenomena in a ventilated room. In: ICHMT Int. Symp. On Advances in Computational Heat Transfer, July 1, 2012, Bath, UK.

Liu, Weiqiang, Srivastava, Saket, Lu, Liang, O'Neill, Maire and Swartzlander, Earl E. (2013) Power analysis attack of QCA circuits: a case study of the Serpent cipher. In: Circuits and Systems (ISCAS), 2013 IEEE International Symposium on, 19-23 May 2013, Beijing, China.

Maidi, M., Yao, Y. and Yao, J. (2007) Numerical simulation of laminar circular and noncircular jets in cross–flow. In: New trends in fluid mechanics research, Proceeding of the Fifth International Conference on Fluid Mechanics, Aug.15-19, 2007, Shanghai, China.

Sian, S, Yao, J and Yao, Y (2010) Effect of hole shape on adiabatic cooling effectiveness. In: WCE 2009, July 2-4, 2009, Imperial College, London, UK.

Yao, J. and Yao, Y. (2011) Experimental measurements and CFD predictions of blade water coverage in a diesel turbocharger. In: The 12th Int. Conf. Multiphase Flow in Industrial Plants, 21-23 September 201, Ischia (Napoli), Italy.

Yao, J., Yao, Y., Mason, P. and Zhang, T. (2008) CFD modeling of water injection flow for turbine blades cleaning. In: The Second International Symposium on Physics of Fluids (ISPF)2),, June, 2008, Nanjing, China.

Yao, J., Yao, Y., Mason, P. J., Zhang, T., Heyes, F. J. G. and Roach, P. E. (2008) CFD simulation of gas–water two-phase flow in turbocharger. In: Fifth International Conference on Computational Fluid Dynamics (ICCFD5), July 7 – 11, 2008, Seoul, South Korean.

Yao, J., Yao, Y., Mason, P. J., Zhang, T., Heyes, F. J. G. and Roach, P. E. (2007) Computational prediction of flow behaviour and energy losses in turbocharger. In: Proceeding of the Fifth International Conference on Fluid Mechanics, 15-19 August 2007, Shanghai, China.

Yao, J., Yao, Y. F., Patel, M. K. and Mason, P. J. (2006) Numerical simulation of heat transfer in rectangular microchannel. In: European Conference on Computational Fluid Dynamics (ECCOMAS), September 5, 2006, Egmond aan Zee, The Netherlands.

Yao, Jun, Reehal, S and Yao, Y (2007) Large-eddy simulation and control of flow separation over Ahmed car model. In: IUTAM Symposium on Unsteady Separated Flows and their Control, 18-22 June 2007, Corfu, Greece..

Yao, Jun, Sian, Sohan, Khan, J and Yao, Yufeng (2010) Effect of hole shape on blade cooling effectiveness. In: AIAA 48th Aerospace Sciences Meeting, Jan, 2010, Orlando, FL, USA.

Yao, Jun, Yao, Y.F., Patel, M. K. and Mason, P. J. (2006) Numerical simulation of microchannel cooling and heat transfer. In: 13th International Heat Transfer Conference, August 13, 2006, Sydney, Australia.

Yao, Jun and Yao, Yufeng (2010) Measurement and prediction of water coverage of blade ring in a turbocharger. In: iccfd6 The Sixth International Conference on Computational Fluid Dynamics, 12-16 July, 2010, Russia.

Yao, Yufeng, Yao, Jun and Effendy, M. (2012) Evaluation of wall heat transfer in turbine blade trailing-edge passage. In: The 2nd Int. Conf. on Engineering and Technology Innovation, November 2012, Kaohsiung, Taiwan.

Thesis

Srivastava, Saket (2007) Probabilistic modeling of quantum-dot cellular automata. PhD thesis, University of South Florida.