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Items where Subject is "F343 Computational Physics"

JACS Subject (72)
- F Physical Sciences (72)
  - F343 Computational Physics (72)

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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 Algorithms 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 Computational physics 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 Diblock copolymer melts Dynamic atomic force microscopy Dynamics Effectiveness Electric field Electrical engineering Electrolytes Ellipsoid Error modeling Exact exchange Excited-state properties Experiment Experimental Measurement Experiments Field-theoretic simulation 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 Langevin dynamics 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 Monte Carlo Simulation Multicomponent NaCl Nanocomposites 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 Self-consistent field theory (SCFT) 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 Thin films 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 charge transfer classical molecular dynamics colloids concentrated solar power confinement cooling covalent assembly crystal defects 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 polymers porphyrins probabilistic computing quantum-dot cellular automata rate equations renewable energy room scanning tunneling microscopy (STM) self-assembly self-organization semiconductor 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: 347.

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

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

Algorithms

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

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., 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, 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

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

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

Colloids

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

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

Computational physics

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

Computer science

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

Computer simulation

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

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

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

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

Density Functional Theory

Density functional theory

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

Diblock copolymer

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

Diblock copolymer melts

Dynamic atomic force microscopy

Dynamics

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

Ellipsoid

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

Experiment

Experimental Measurement

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

Field-theoretic simulation

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

Flow Seperaton

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

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

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

Heat Transfer

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

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

Hybrid density functional theory

Hyperthermal Collision

Insulating surfaces

Integrated circuit modeling

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

Lage - eddy

Laminar

Langevin dynamics

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

Lattice Boltzmann

Lipids

Macrophase separation

Materials Science

Materials modelling

Mechanochemistry

Membrane

Micro- and nano- scale flow phenomena

Microchannel

Microchannel Cooling

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

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

Monte Carlo Simulation

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

Multicomponent

NaCl

Nanocomposites

Nanoparticles

Nanorods

Nanosquares

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

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)

Numerical methods

Numerical simulation models

Open source software

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

Patterning

Phase Transition

Phase behavior

Phonons

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

Power demand

Power dissipation

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

QCA

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

Quantum-dot cellular automata

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

Rectangular

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;

Second moment

Self-assembly

Self-consistent field theory (SCFT)

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

Separated flow

Simulations

Stress-blended eddy simulation

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

Theoretical spectroscopy

Theory of moments

Thin films

Tight binding

Turbochager

Turbulent

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

Unsteady RANS - Ahmed model - Separated flow

Upper bound

Water Coverage

Water particle

Zero-field NMR

adsorption

aerofoil

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

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

block copolymers

bmjanomaly

bmjcheck

bmjconvert

bmjgoldcheck

bmjtype

bulk insulator

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

catalysis

charge transfer

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

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

confinement

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

crystal

defects

dehalogenation

density functional calculations

density functional perturbation theory

density functional theory

density functional theory (DFT)

desolvation

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

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

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

finite volume methods

finite-size effects

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

geophysics

graphene

heat transfer

heatTransfer

hybrid

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

kinetics

linear regression

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

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

molecular assembly on surfaces

molecular diffusion

molecular dynamics

molecular electronics

molten salts

motorsport

nanomaterials

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

nematic order

nitrate salts

non-contact atomic force microscopy

nucleation

nudged elastic band

on-surface synthesis

on-surface synthesis on insulators

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

phase separation

phonons

physics

polymer blends

polymers

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

porphyrins

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

renewable energy

room

scanning tunneling microscopy (STM)

self-assembly

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

semiconductor

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

strongly correlated materials

strongly correlated systems

supercoductivity

thermal energy storage

thermodynamic integration

thermodynamic properties

thermodynmics

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

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