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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

Ambler, Michael, Vorselaars, Bart, Allen, Michael P. and Quigley, David (2017) Solid–liquid interfacial free energy of ice Ih, ice Ic, and ice 0 within a mono-atomic model of water via the capillary wave method. Journal of Chemical Physics, 146 (7). 074701. ISSN 0021-9606

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

Berthoumieux, Helene and Paillusson, Fabien (2019) Dielectric response in the vicinity of an ion: A nonlocal and nonlinear model of the dielectric properties of water. The Journal of Chemical Physics, 150 (9). 094507. ISSN 0021-9606

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Chen, Chong, Sang, Hongqian, Ding, Pengchenn, Sun, Ye, Mura, Manuela, Hu, Ying, Kantorovich, Lev N., Besenbacher, Flemming and Yu, Miao (2018) Xanthine quartets on Au(111). Journal of the American Chemical Society, 140 (1). pp. 54-57. ISSN 0002-7863

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

De Nicola, Antonio, Hezaveh, Samira, Zhao, Ying, Kawakatsu, Toshihiro, Roccatano, Danilo and Milano, Giuseppe (2014) Micellar drug nanocarriers and biomembranes: how do they interact? Physical Chemistry Chemical Physics, 16 (11). pp. 5093-5105. ISSN 1463-9076

Dessi, Roberta, Pinna, Marco and Zvelindovsky, Andrei V. (2013) Cell dynamics simulations of cylinder-forming diblock copolymers in thin films on topographical and chemically patterned substrates. Macromolecules, 46 (5). pp. 1923-1931. ISSN 0024-9297

Fisk, Jonathan D., Rooth, Maxim and Shaw, Andrew M. (2007) Gold Nanoparticle Adsorption and Aggregation Kinetics at the Silica−Water Interface. The Journal of Physical Chemistry C, 111 (6). pp. 2588-2594. ISSN 1932-7447

Greenall, Martin (2016) Disk-like bicelles in block copolymer/homopolymer blends. Macromolecules, 49 (2). pp. 723-730. ISSN 0024-9297

Greenall, Martin J. and Gompper, Gerhard (2011) Bilayers connected by threadlike micelles in amphiphilic mixtures: a self-consistent field theory study. Langmuir, 27 (7). pp. 3416-3423. ISSN 0743-7463

Greenall, Martin J. and Gompper, Gerhard (2012) Simple and complex micelles in amphiphilic mixtures: a coarse-grained mean-field study. Macromolecules, 45 (1). pp. 525-535. ISSN 0024-9297

Greenall, Martin J. and Marques, Carlos M. (2014) Can adding oil control domain formation in binary amphiphile bilayers? Soft Matter, 10 (40). pp. 7925-7931. ISSN 1744-683X

Greenall, Martin J. and Marques, Carlos M. (2013) Can amphiphile architecture directly control vesicle size? Physical Review Letters, 110 (8). ISSN 0031-9007

Greenall, Martin J. and Marques, Carlos M. (2012) Hydrophobic droplets in amphiphilic bilayers: a coarse-grained mean-field theory study. Soft Matter, 8 (12). pp. 3308-3314. ISSN 1744-683X

Greenall, Martin J., Schuetz, Peter, Furzeland, Steve, Atkins, Derek, Buzza, D. Martin A., Butler, Michael F. and McLeish, Tom C. B. (2011) Controlling the self-assembly of binary copolymer mixtures in solution through molecular architecture. Macromolecules, 44 (13). pp. 5510-5519. ISSN 0024-9297

Griffiths, G. H., Vorselaars, B. and Matsen, M. W. (2011) Unit-cell approximation for diblock−copolymer brushes grafted to spherical particles. Macromolecules, 44 (9). pp. 3649-3655. ISSN 0024-9297

Higuchi, Takeshi, Pinna, Marco, Zvelindovsky, Andrei, Jinnai, Hiroshi and Yabu, Hiroshi (2016) Multipod structures of lamellae-forming diblock copolymers in three-dimensional confinement spaces: experimental observation and computer simulation. Journal of Polymer Science Part B: Polymer Physics, 54 (17). pp. 1702-1709. ISSN 0887-6266

Kelly, Ross E. A., Lukas, Maya, Kantorovich, Lev N., Otero, Roberto, Xu, Wei, Mura, Manuela, Laegsgaard, Erik, Stensgaard, Ivan and Besenbacher, Flemming (2008) Understanding the disorder of the DNA base cytosine on the Au(111) surface. Journal of Chemical Physics, 129 (18). p. 184707. ISSN 0021-9606

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

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

Li, Jing, Mulder, Tim, Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2006) Monte Carlo simulation of uniaxial tension of an amorphous polyethylene-like polymer glass. Macromolecules, 39 (22). pp. 7774-7782. ISSN 0024-9297

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

Lifanov, Yuri, Vorselaars, Bart and Quigley, David (2016) Nucleation barrier reconstruction via the seeding method in a lattice model with competing nucleation pathways. The Journal of Chemical Physics, 145 (21). p. 211912. ISSN 0021-9606

Likhtman, Alexei E., Talib, Mohamad S., Vorselaars, Bart and Ramirez, Jorge (2013) Determination of tube theory parameters using a simple grid model as an example. Macromolecules, 46 (3). pp. 1187-1200. ISSN 0024-9297

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

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

Ly, D. Q., Pinna, Marco, Honda, T., Kawakatsu, T. and Zvelindovsky, Andrei (2013) Kinetic pathways of sphere-to-cylinder transition in diblock copolymer melt under electric field. Journal of Chemical Physics, 138 (7). ISSN 0021-9606

Lyulin, A. V., Vorselaars, B., Mazo, M. A., Balabaev, N. K. and Michels, M. A. J. (2005) Strain softening and hardening of amorphous polymers: atomistic simulation of bulk mechanics and local dynamics. Europhysics Letters (EPL), 71 (4). pp. 618-624. ISSN 0295-5075

Lyulin, Alexey V., Li, J., Mulder, Tim, Vorselaars, Bart and Michels, M. A. J. (2006) Atomistic simulation of bulk mechanics and local dynamics of amorphous polymers. Macromolecular Symposia, 237 (1). pp. 108-118. ISSN 1022-1360

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

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

Mulder, Tim, Harmandaris, Vagelis A., Lyulin, Alexey V., van der Vegt, Nico F. A., Vorselaars, Bart and Michels, Matthias A. J. (2008) Equilibration and deformation of amorphous polystyrene: scale-jumping simulational approach. Macromolecular Theory and Simulations, 17 (6). pp. 290-300. ISSN 1022-1352

Mura, M., Martsinovich, N. and Kantorovich, L. (2008) Theoretical study of melamine superstructures and their interaction with the Au(111) surface. Nanotechnology, 19 (46). ISSN 0957-4484

Mura, M., Silly, F., Briggs, G. A. D., Castell, M. R. and Kantorovich, L. N. (2009) H-bonding supramolecular assemblies of PTCDI molecules on the Au(111) surface. Journal of Physical Chemistry C, 113 (52). pp. 21840-21848. ISSN 1932-7447

O’ Reilly, Josephine P., Fisk, Jonathan D., Rooth, Maxim, Perkins, Elaine and Shaw, Andrew M. (2007) Non-linear plasmon response to protein binding at a nanostructured gold particle plasmon resonance surface. Phys. Chem. Chem. Phys., 9 (3). pp. 344-345. ISSN 1463-9076

Paillusson, Fabien (2018) Gibbs' Paradox according to Gibbs and slightly beyond. Molecular Physics, 116 (21-22). pp. 3196-3213. ISSN 0026-8976

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

Patyukova, E., Rottreau, T., Evans, R., Topham, P. D. and Greenall, M. J. (2018) Hydrogen Bonding Aggregation in Acrylamide: Theory and Experiment. Macromolecules, 51 (18). pp. 7032-7043. ISSN 0024-9297

Pinna, Marco, Guo, Xiaohu and Zvelindovsky, Andrei (2009) Diblock copolymers in a cylindrical pore. Journal of Chemical Physics, 131 (21). p. 214902. ISSN 0021-9606

Pinna, Marco, Zvelindovsky, Andrei, Todd, S. and Goldbeck-Wood, G. (2006) Cubic phases of block copolymers under shear and electric fields by cell dynamics simulation. I. Spherical phase. Journal of Chemical Physics, 125 (15). ISSN 0021-9606

Ramírez, Jorge, Sukumaran, Sathish K., Vorselaars, Bart and Likhtman, Alexei E. (2010) Efficient on the fly calculation of time correlation functions in computer simulations. The Journal of Chemical Physics, 133 (15). p. 154103. ISSN 0021-9606

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

Roccatano, Danilo, Sarukhanyan, Edita and Zangi, Ronen (2017) Adsorption mechanism of an antimicrobial peptide on carbonaceous surfaces: a molecular dynamics study. Journal of chemical Physics, 146 (7). 074703. ISSN 0021-9606

Roccatano, Danilo and Steven, Hayward (2019) Free Energy Profile of Domain Movement in Ligand-Free Citrate Synthase. The Journal of Physical Chemistry B, 123 (9). pp. 1998-2004. ISSN 1520-6106

Sarukhanyan, Edita, De Nicola, Antonio, Roccatano, Danilo, Kawakatsu, Toshihiro and Milano, Giuseppe (2014) Spontaneous insertion of carbon nanotube bundles inside biomembranes: a hybrid particle-field coarse-grained molecular dynamics study. Chemical Physics Letters, 595- (596). pp. 156-166. ISSN 0009-2614

Schuetz, Peter, Greenall, Martin J., Bent, Julian, Furzeland, Steve, Atkins, Derek, Butler, Michael F., McLeish, Tom C. B. and Buzza, D. Martin A. (2011) Controlling the micellar morphology of binary PEO–PCL block copolymers in water–THF through controlled blending. Soft Matter, 7 (2). pp. 749-759. ISSN 1744-683X

Sevink, G. J. A. and Zvelindovsky, Andrei (2008) Block copolymers confined in a nanopore: pathfinding in a curving and frustrating flatland. Journal of Chemical Physics, 128 (8). ISSN 0021-9606

Silly, Fabien, Shaw, Adam Q., Castell, Martin R., Briggs, G. A. D., Mura, Manuela, Martsinovich, Natalia and Kantorovich, Lev (2008) Melamine structures on the Au(111) surface. Journal of Physical Chemistry C, 112 (30). pp. 11476-11480. ISSN 1932-7447

Sun, Xiaonan, Mura, Manuela, Jonkman, Harry T., Kantorovich, Lev N. and Silly, Fabien (2012) Fabrication of a complex two-dimensional adenine-perylene-3,4,9,10- tetracarboxylic dianhydride chiral nanoarchitecture through molecular self-assembly. Journal of Physical Chemistry C, 116 (3). pp. 2493-2499. ISSN 1932-7447

Vorselaars, Bart (2015) A unified approach to computation of solid and liquid free energy to revisit the solid-fluid equilibrium of Lennard-Jones chains. The Journal of Chemical Physics, 142 (11). p. 114115. ISSN 0021-9606

Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2009) Deforming glassy polystyrene: influence of pressure, thermal history, and deformation mode on yielding and hardening. The Journal of Chemical Physics, 130 (7). 074905. ISSN 0021-9606

Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2007) Development of heterogeneity near the glass transition: phenyl-ring-flip motions in polystyrene. Macromolecules, 40 (16). pp. 6001-6011. ISSN 0024-9297

Vorselaars, Bart, Lyulin, Alexey V. and Michels, M. A. J. (2009) Microscopic mechanisms of strain hardening in glassy polymers. Macromolecules, 42 (15). pp. 5829-5842. ISSN 0024-9297

Vorselaars, Bart, Kim, Jaeup U., Chantawansri, Tanya L., Fredrickson, Glenn H. and Matsen, Mark W. (2011) Self-consistent field theory for diblock copolymers grafted to a sphere. Soft Matter, 7 (11). pp. 5128-5137. ISSN 1744-683X

Vorselaars, Bart, Lyulin, Alexey V., Karatasos, K. and Michels, M. A. J. (2007) Non-Gaussian nature of glassy dynamics by cage to cage motion. Physical Review E, 75 (1). ISSN 1539-3755

Wang, Huan, Lim, Ju Won, Marques Mota, Filipe, Jang, Yu Jin, Yoon, Minji, Kim, Heejun, Hu, Wei, Noh, Yong-Young and Kim, Dong Ha (2017) Plasmon-mediated wavelength-selective enhanced photoresponse in polymer photodetectors. Journal of Materials Chemistry C, 5 (2). pp. 399-407. ISSN 2050-7534

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

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

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

Yao, Jun and Yao, Yufeng (2015) Experimental study of characteristics of bimetallic Pt–Fe nano-particle fuel cell electrocatalyst. Renewable Energy, 81 . pp. 182-196. ISSN 0960-1481

Zamberlan, Francesco, Lesbats, Clémentine, Rogers, Nicola J., Krupa, James L., Pavlovskaya, Galina E., Thomas, Neil R., Faas, Henryk M. and Meersmann, Thomas (2015) Molecular sensing with hyperpolarized 129Xe using switchable chemical exchange relaxation transfer. ChemPhysChem, 16 (11). pp. 2294-2298. ISSN 1439-4235

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

Zvelindovsky, Andrei and Sevink, G. J. A. (2005) Orthogonal fields: A path to long-range three-dimensional order in block copolymers. Journal of Chemical Physics, 123 (7). ISSN 0021-9606

watkins, Matt and Chulkov, Sergey (2019) The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study. Frontiers in Chemistry . ISSN 2296-2646

Book Section

Roccatano, Danilo (2020) The Molecular Dynamics Simulation of Peptides on Gold Nano-surfaces. In: Nanoparticles in Biology and Medicine. Springer Science+Business Media, LLC, pp. 177-197. ISBN 978-1-0716-0318-5

Yao, Jun and Yao, Yufeng (2015) Proton modified Pt zeolite fuel cell electrocatalysts. In: Renewable energy in the service of mankind. Selected Topics from the World Renewable Energy Congress WREC 2014, Vol 1 (1). Springer International Publishing. ISBN 9783319177762, 9783319177779

Conference or Workshop contribution

Fisk, Jonathan D., Hayes, Neil W., Barnett, Daniel, Farries, Mark, Tasker, Karen M. and Shaw, Andrew M. (2005) Fiber optic implementation of evanescent wave cavity ring-down spectroscopy for chemical detection. In: EUROPEAN SYMPOSIUM ON OPTICS AND PHOTONICS FOR DEFENCE AND SECURITY, 26-28 September 2005, Bruges, Belgium.

Yao, Jun, Yao, Y. and Mirzaii, H. (2014) Proton modified Pt zeolite fuel cell electrocatalysts. In: Renewable Energy Congress WREC XIII, 3-8 August 2014, London, UK.

Thesis

Mura, Manuela (2010) Self-assembly of flat organic molecules on metal surfaces: a theoretical characterisation. PhD thesis, King's College, London.