Items where Subject is "F343 Computational Physics"

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0544:Electrical engineering 0984:Computer science AB diblock copolymers Ab initio and DFT calculations Ab initio structural calculations Ahmed car Ahmed model Anisotropic nanoparticles Applied sciences Bayesian networks Blade Block Copolymers models Block copolymer Block copolymers Block polymers Brines Built Environment CFD CFD Simulatio CFD. Abiatic cooling Carbon nanotube models Cell dynamics simulation Chirality Ciphers Clocks CoO Coarray Fortran Colloids Computational modeling Computational modelling Computer science Computer simulation Copolymer Critical Casimir Cross flow Crystal defects Crystallography Curved Surfaces DFPT+U DFT + U DFT + U + V DFT+U Density Functional Theory Density functional theory Density functional theory (DFT) calculations Diamonds Diblock copolymer Dynamic atomic force microscopy Dynamics Effectiveness Electric field Electrical engineering Electrolytes Ellipsoid Error modeling Exact exchange Excited-state properties Experiment Experimental Measurement Experiments Flow Seperaton Flows in micro-electromechanical systems (MEMS) and nano-electromechanical systems (NEMS) Fluid Dynamics Fourth moment Gas-Water Grid topology sensitivity HOST-DEFENSE PEPTIDES; DICHROISM SPECTROSCOPIC DATA; SECONDARY STRUCTURE ANALYSES; ANTIMICROBIAL PEPTIDES; STRUCTURE/FUNCTION RELATIONSHIPS; NATURAL-PRODUCTS; DRUG-RESISTANCE; CELL MEMBRANES; ALPHA-HELICES; CANCER HTA Heat Transfer Heat transfer Hill Hole shape Hole shpae Hubbard correction Hybrid density functional theory Hyperthermal Collision Insulating surfaces Integrated circuit modeling JCOpen Jet Lage - eddy Laminar Lattice Boltzmann Lipids Macrophase separation Materials Science Materials modelling Mechanochemistry Membrane Micro- and nano- scale flow phenomena Microchannel Microchannel Cooling Microelectronics Microemulsion Mixtures Molecular Dynamics Simulations Molecular dynamics Multicomponent NaCl Nanoparticles Nanorods Nanosquares Navier-Stokes equations NotOAChecked Nuclear magnetic resonance (NMR) Numerical methods Numerical simulation models Open source software Organic molecules PTCDA; AU(111) SURFACE; METAL-SURFACES; NETWORKS; MELAMINE; GROWTH Parallel Computation Patterning Phase Transition Phase behavior Phonons Photoluminescence Transition radiation Crystallographic defects Computational methods Optical properties Density functional theory Optical absorption Polymers Power demand Power dissipation Probabilistic modeling Protein QCA QCA computing Quantum dots Quantum-dot cellular automata Rectangular SCANNING-TUNNELING-MICROSCOPY; DENSITY-FUNCTIONAL THEORY; DNA-BASE MOLECULES; HOMOPAIRING POSSIBILITIES; CU(111) SURFACES; LIQUID/SOLID INTERFACE; LOW-TEMPERATURE; MONOLAYERS; GUANINE; ACID SCANNING-TUNNELING-MICROSCOPY; ORGANIC THIN-FILM; HOMOPAIRING POSSIBILITIES; CYANURIC ACID; Second moment Self-assembly Separated flow Simulations Stress-blended eddy simulation Stress-blended eddy simulation; Vertical axis wind turbine; Gurney flap; Delayed flow separation. TURBINE BLADE Theoretical spectroscopy Theory of moments Tight binding Turbochager Turbulent Two-dimensional system Unsteady RANS Unsteady RANS - Ahmed model - Separated flow Upper bound Water Coverage Water particle Zero-field NMR adsorption aerofoil alloys amphiphilic molecules anisotropic particles antiferromagnetism atomic force microscopy bayesian networks bimetallic surfaces block copolymers bmjanomaly bmjcheck bmjconvert bmjgoldcheck bmjtype bulk insulator calcite catalysis classical molecular dynamics colloids concentrated solar power cooling covalent assembly dehalogenation density functional calculations density functional perturbation theory density functional theory density functional theory (DFT) desolvation diblock copolymers diffusion diffusion; molecular machines; nanomaterials; scanning tunneling microscopy; surface chemistry dimpling downforce drag reduction electron-phonon interaction electronic decoupling electrospray ion beam deposition energy energy loss energy storage entropy ethylene ferrimagnetism ferromagnetism field theoretic simulations finite volume methods finite-size effects fluids under confinement free software geophysics graphene heat transfer heatTransfer hybrid insulating surfaces kinetics linear regression magnetic anisotropy energy magnetic materials materials science mesoscale metal array molecular assembly on surfaces molecular diffusion molecular dynamics molecular electronics molten salts motorsport nanomaterials nanoparticles nanostructures nematic order nitrate salts non-contact atomic force microscopy nucleation nudged elastic band on-surface synthesis on-surface synthesis on insulators order?disorder transition phase behaviour phase separation phonons physics polymer blends porphyrins probabilistic computing quantum-dot cellular automata rate equations renewable energy room scanning tunneling microscopy (STM) self-assembly self-organization simulations single molecule magnets specific heat strongly correlated materials strongly correlated systems supercoductivity thermal energy storage thermodynamic integration thermodynamic properties thermodynmics transition metals turbine blade cleaning turbocharger turbulent flow two-phase flow ultrasoft pseudopotentials ventilation vertical axis wind turbine vibrational properties water injectio wind tunnel
Number of items at this level: 332.

0544:Electrical engineering

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

0984:Computer science

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

AB diblock copolymers

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

Ab initio and DFT calculations

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

Ab initio structural calculations

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

Ahmed car

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..

Ahmed model

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

Anisotropic nanoparticles

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

Applied sciences

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

Bayesian networks

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

Blade

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.

Block Copolymers models

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

Block copolymer

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

Block copolymers

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

Block polymers

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

Brines

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

Built Environment

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

CFD

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

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.

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.

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. (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.

CFD Simulatio

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.

CFD. Abiatic cooling

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.

Carbon nanotube models

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

Cell dynamics simulation

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

Chirality

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

Ciphers

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.

Clocks

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.

CoO

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

Coarray Fortran

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

Colloids

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 (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

Computational modeling

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

Computational modelling

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

Computer science

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

Computer simulation

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) Parallel Hybrid Simulations of Block Copolymer Nanocomposites using Coarray Fortran. Macromolecular Theory and Simulations . ISSN 1022-1344

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

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

Copolymer

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

Critical Casimir

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

Cross flow

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.

Crystal defects

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

Crystallography

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

Curved Surfaces

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

DFPT+U

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

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

DFT + U

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

DFT + U + V

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

DFT+U

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

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

Density Functional Theory

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

Density functional theory

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

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

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

Density functional theory (DFT) calculations

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

Diamonds

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

Diblock copolymer

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

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

Dynamic atomic force microscopy

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

Dynamics

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

Effectiveness

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, 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.

Electric field

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

Electrical engineering

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

Electrolytes

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

Ellipsoid

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

Error modeling

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

Exact exchange

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

Excited-state properties

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

Experiment

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.

Experimental Measurement

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.

Experiments

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

Flow Seperaton

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..

Flows in micro-electromechanical systems (MEMS) and nano-electromechanical systems (NEMS)

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

Fluid Dynamics

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

Fourth moment

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

Gas-Water

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.

Grid topology sensitivity

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

HOST-DEFENSE PEPTIDES; DICHROISM SPECTROSCOPIC DATA; SECONDARY STRUCTURE ANALYSES; ANTIMICROBIAL PEPTIDES; STRUCTURE/FUNCTION RELATIONSHIPS; NATURAL-PRODUCTS; DRUG-RESISTANCE; CELL MEMBRANES; ALPHA-HELICES; CANCER

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

HTA

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

Heat Transfer

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, 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.

Heat transfer

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.

Hill

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.

Hole shape

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.

Hole shpae

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.

Hubbard correction

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

Hybrid density functional theory

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

Hyperthermal Collision

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

Insulating surfaces

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

Integrated circuit modeling

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.

JCOpen

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

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

Jet

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.

Lage - eddy

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..

Laminar

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.

Lattice Boltzmann

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

Lipids

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

Macrophase separation

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

Materials Science

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

Materials modelling

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

Mechanochemistry

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

Membrane

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

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

Micro- and nano- scale flow phenomena

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

Microchannel

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.

Microchannel Cooling

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.

Microelectronics

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

Microemulsion

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

Mixtures

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

Molecular Dynamics Simulations

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

Molecular dynamics

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

Multicomponent

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

NaCl

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

Nanoparticles

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

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

Nanorods

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

Nanosquares

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

Navier-Stokes equations

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

NotOAChecked

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

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

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

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

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

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

Nuclear magnetic resonance (NMR)

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

Numerical methods

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

Numerical simulation models

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

Open source software

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

Organic molecules

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

PTCDA; AU(111) SURFACE; METAL-SURFACES; NETWORKS; MELAMINE; GROWTH

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

Parallel Computation

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

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

Patterning

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

Phase Transition

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

Phase behavior

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

Phonons

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

Photoluminescence Transition radiation Crystallographic defects Computational methods Optical properties Density functional theory Optical absorption

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

Polymers

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

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

Power demand

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.

Power dissipation

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.

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

Probabilistic modeling

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

Protein

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

QCA

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.

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

QCA computing

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

Quantum dots

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.

Quantum-dot cellular automata

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

Rectangular

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.

SCANNING-TUNNELING-MICROSCOPY; DENSITY-FUNCTIONAL THEORY; DNA-BASE MOLECULES; HOMOPAIRING POSSIBILITIES; CU(111) SURFACES; LIQUID/SOLID INTERFACE; LOW-TEMPERATURE; MONOLAYERS; GUANINE; ACID

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

SCANNING-TUNNELING-MICROSCOPY; ORGANIC THIN-FILM; HOMOPAIRING POSSIBILITIES; CYANURIC ACID;

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

Second moment

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

Self-assembly

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

Separated flow

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

Simulations

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

Stress-blended eddy simulation

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

Stress-blended eddy simulation; Vertical axis wind turbine; Gurney flap; Delayed flow separation.

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

TURBINE BLADE

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.

Theoretical spectroscopy

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

Theory of moments

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

Tight binding

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

Turbochager

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.

Turbulent

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.

Two-dimensional system

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

Unsteady RANS

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

Unsteady RANS - Ahmed model - Separated flow

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

Upper bound

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.

Water Coverage

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.

Water particle

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.

Zero-field NMR

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

adsorption

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

aerofoil

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

alloys

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

amphiphilic molecules

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

anisotropic particles

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

antiferromagnetism

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

atomic force microscopy

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

bayesian networks

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

bimetallic surfaces

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

block copolymers

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

bmjanomaly

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.

bmjcheck

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.

bmjconvert

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

bmjgoldcheck

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

bmjtype

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.

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.

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

bulk insulator

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

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

calcite

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

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

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

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

catalysis

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

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

classical molecular dynamics

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

colloids

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

concentrated solar power

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

cooling

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.

covalent assembly

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

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

dehalogenation

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

density functional calculations

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

density functional perturbation theory

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

density functional theory

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

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

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

density functional theory (DFT)

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

desolvation

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

diblock copolymers

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

diffusion

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

diffusion; molecular machines; nanomaterials; scanning tunneling microscopy; surface chemistry

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

dimpling

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

downforce

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

drag reduction

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

electron-phonon interaction

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

electronic decoupling

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

electrospray ion beam deposition

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

energy

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

energy loss

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.

energy storage

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

entropy

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

ethylene

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

ferrimagnetism

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

ferromagnetism

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

field theoretic simulations

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

finite volume methods

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

finite-size effects

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

fluids under confinement

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

free software

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

geophysics

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

graphene

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

heat transfer

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.

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.

heatTransfer

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.

hybrid

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

insulating surfaces

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

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

kinetics

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

linear regression

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

magnetic anisotropy energy

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

magnetic materials

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

materials science

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

mesoscale

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

metal array

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

molecular assembly on surfaces

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

molecular diffusion

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

molecular dynamics

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

molecular electronics

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

molten salts

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

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

motorsport

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

nanomaterials

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

nanoparticles

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 (2018) Phase Behavior of Block Copolymer Nanocomposite Systems. Advanced Theory and Simulations, 1 (9). ISSN 2513-0390

nanostructures

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

nematic order

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

nitrate salts

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

non-contact atomic force microscopy

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

nucleation

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

nudged elastic band

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

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

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

on-surface synthesis

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

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

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

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

on-surface synthesis on insulators

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

order?disorder transition

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

phase behaviour

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

phase separation

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

phonons

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

physics

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

polymer blends

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

porphyrins

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

probabilistic computing

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

quantum-dot cellular automata

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

rate equations

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

renewable energy

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

room

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.

scanning tunneling microscopy (STM)

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

self-assembly

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

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

self-organization

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

simulations

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

single molecule magnets

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

specific heat

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

strongly correlated materials

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

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

strongly correlated systems

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

supercoductivity

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

thermal energy storage

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

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

thermodynamic integration

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

thermodynamic properties

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

thermodynmics

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

transition metals

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

turbine blade cleaning

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.

turbocharger

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.

turbulent flow

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

two-phase flow

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

ultrasoft pseudopotentials

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

ventilation

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.

vertical axis wind turbine

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

vibrational properties

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

water injectio

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.

wind tunnel

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

This list was generated on Fri Aug 12 03:47:53 2022 BST.