The Library
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Number of items: 37.
2024
Blow, Katarina E., Whale, Thomas F., Quigley, David and Sosso, Gabriele C. (2024) Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation. Faraday Discussions, 249 (249). pp. 114-132. doi:10.1039/d3fd00097d ISSN 1364-5498.
2023
Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Data to support: 'Interplay of multiple clusters and initial interface positioning for forward flux sampling of crystal nucleation'. [Dataset]
Sosso, Gabriele C. and Barnard, Trent (2023) Combining machine learning and molecular simulations to predict the stability of amorphous drugs. Journal of Chemical Physics, 159 (1). 014503. doi:10.1063/5.0156222 ISSN 0021-9606.
Blow, Katarina E., Tribello, Gareth A., Sosso, Gabriele C. and Quigley, David (2023) Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation. The Journal of Chemical Physics, 158 (22). 224102 . doi:10.1063/5.0152343 ISSN 1089-7690.
Fakhoury, Ziad, Sosso, Gabriele C. and Habershon, Scott (2023) Dataset for "Generating protein folding trajectories using contact-map-driven directed walks". [Dataset] (In Press)
GonzΓ‘lez-JimΓ©nez, Mario, Barnard, Trent, Russell, Ben A., Tukachev, Nikita V., Javornik, UroΕ‘, Hayes, Laure-Anne, Farrell, Andrew J., Guinane, Sarah, Senn, Hans M., Smith, Andrew J., Wilding, Martin, Mali, Gregor, Nakano, Motohiro, Miyazaki, Yuji, McMillan, Paul, Sosso, Gabriele C. and Wynne, Klaas (2023) Understanding the emergence of the boson peak in molecular glasses. Nature Communications, 14 . 215. doi:10.1038/s41467-023-35878-6Β ISSN 2041-1723.
Sosso, Gabriele C. (2023) Data for Understanding the emergence of the boson peak in molecular glasses. [Dataset]
Barnard, Trent, Tseng, Steven, Darby, James, BartΓ³k, Albert P., Broo, Anders and Sosso, Gabriele C. (2023) Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor. Molecular Systems Design & Engineering . doi:10.1039/D2ME00149G ISSN 2058-9689.
2022
Warren, Matthew T., Galpin, Iain, Hasan, Muhammad, Hindmarsh, Steven A., Padrnos, John D., Edwards-Gayle, Charlotte, Mathers, Robert T., Adams, Dave J., Sosso, Gabriele C. and Gibson, Matthew I. (2022) Minimalistic ice recrystallisation inhibitors based on phenylalanine. Chemical Communications, 58 (55). pp. 7658-7661. doi:10.1039/D2CC02531K ISSN 1359-7345.
Sosso, Gabriele C., Sudera, Prerna, Backes, Anna T., Whale, Thomas F., FrΓΆhlich-Nowoisky, Janine, Bonn, Mischa, Michaelides, Angelos and Backus, Ellen H. G. (2022) The role of structural order in heterogeneous ice nucleation. Chemical Science, 13 (17). pp. 5014-5026. doi:10.1039/D1SC06338C ISSN 2041-6520.
Sosso, Gabriele C., Backus, Ellen, Sudera, Prerna, Backes, Anna T., Michaelides, Angelos, Whale, Thomas F., FrΓΆhlich-Nowoisky, Janine and Bonn, Mischa (2022) Data for The role of structural order in heterogeneous ice nucleation. [Dataset]
Gasparotto, Piero, Fitzner, Martin, Cox, Stephen James, Sosso, Gabriele C. and Michaelides, Angelos (2022) How do interfaces alter the dynamics of supercooled water? Nanoscale, 14 (11). pp. 4254-4262. doi:10.1039/D2NR00387B ISSN 2040-3364.
Warren, Matthew T., Galpin, Iain, Bachtiger, Fabienne, Gibson, Matthew I. and Sosso, Gabriele C. (2022) Ice recrystallization inhibition by amino acids : the curious case of alpha- and beta-alanine. Journal of Physical Chemistry Letters, 13 (9). pp. 2237-2244. doi:10.1021/acs.jpclett.1c04080 ISSN 1948-7185.
Miles, Christopher M., Hsu, Pin-Chia, Dixon, Ann M., Khalid, Syma and Sosso, Gabriele C. (2022) Lipid bilayers as potential ice nucleating agents. Physical Chemistry Chemical Physics, 24 (11). pp. 6476-6491. doi:10.1039/D1CP05465A ISSN 1463-9076.
2021
Herlihy, Anna, Geddes, Harry S., Sosso, Gabriele C., Bull, Craig L., Ridley, Christopher J., Goodwin, Andrew L., Senn, Mark S. and Funnell, Nicholas P. (2021) Recovering local structure information from highβpressure total scattering experiments. Journal of Applied Crystallography, 54 (6). pp. 1546-1554. doi:10.1107/s1600576721009420 ISSN 0021-8898.
Blow, Katarina E., Quigley, David and Sosso, Gabriele C. (2021) The seven deadly sins : when computing crystal nucleation rates, the devil is in the details. The Journal of Chemical Physics, 155 (4). doi:10.1063/5.0055248 ISSN 0021-9606.
Stevens, Corey A., Bachtiger, Fabienne, Kong, Xu-Dong, Abriata, Luciano A., Sosso, Gabriele C., Gibson, Matthew I. and Klok, Harm-Anton (2021) Data for A minimalistic cyclic ice-binding peptide from phage display. [Dataset]
Stevens, Corey A., Bachtiger, Fabienne, Kong, Xu-Dong, Abriata, Luciano A., Sosso, Gabriele C., Gibson, Matthew I. and Klok, Harm-Anton (2021) A minimalistic cyclic ice-binding peptide from phage display. Nature Communications, 12 (1). 2675. doi:10.1038/s41467-021-22883-w ISSN 2041-1723.
Wang, Lifen, Chen, Ji, Cox, Stephen J., Liu, Lei, Sosso, Gabriele C., Li, Ning, Gao, Peng, Michaelides, Angelos, Wang, Enge and Bai, Xuedong (2021) Microscopic kinetics pathway of salt crystallization in graphene nanocapillaries. Physical Review Letters, 126 (13). 136001 . doi:10.1103/PhysRevLett.126.136001 ISSN 0031-9007.
Mistry, M. V., Cottom, J., Patel, K., Shluger, A. L., Sosso, Gabriele C. and Pobegen, G. (2021) Modelling the interactions and diffusion of NO in amorphous SiO2. Modelling and Simulation in Materials Science and Engineering, 29 (3). 035008. doi:10.1088/1361-651X/abdc69 ISSN 0965-0393.
Bachtiger, Fabienne, Congdon, Thomas R., Stubbs, Christopher D., Gibson, Matthew I. and Sosso, Gabriele C. (2021) The atomistic details of the ice recrystallisation inhibition activity of PVA. Nature Communications, 12 (1). 1323. doi:10.1038/s41467-021-21717-z ISSN 2041-1723.
2020
Lawrence, James M., Sosso, Gabriele C., ΔorΔeviΔ, Luka, Pinfold, Harry, Bonifazi, Davide and Costantini, Giovanni (2020) Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding. Nature Communications, 11 (1). 2103 . doi:10.1038/s41467-020-15898-2 ISSN 2041-1723.
Ansari, Narjes, Onat, Berk, Sosso, Gabriele C. and Hassanali, Ali (2020) Insights into the emerging networks of voids in simulated supercooled water. The Journal of Physical Chemistry B, 124 (11). pp. 2180-2190. doi:10.1021/acs.jpcb.9b10144 ISSN 1520-6106.
Barnard, Trent, Hagan, Harry, Tseng, Steven and Sosso, Gabriele Cesare (2020) Less may be more : an informed reflection on molecular descriptors for drug design and discovery. Molecular Systems Design & Engineering, 5 (1). pp. 317-329. doi:10.1039/C9ME00109C ISSN 2058-9689.
2019
Sosso, Gabriele C. and Bernasconi, M. (2019) Harnessing machine learning potentials to understand the functional properties of phase-change materials. MRS Bulletin, 44 (09). pp. 705-709. doi:10.1557/mrs.2019.202 ISSN 0883-7694.
Ishibe, Toru, Congdon, Thomas R., Stubbs, Christopher D., Hasan, Muhammad, Sosso, Gabriele C. and Gibson, Matthew I. (2019) Enhancement of macromolecular ice recrystallization inhibition activity by exploiting depletion forces. ACS Macro Letters, 8 (8). pp. 1063-1067. doi:10.1021/acsmacrolett.9b00386 ISSN 2161-1653.
Ishibe, Toru, Congdon, Thomas R., Stubbs, Christopher D., Hasan, Muhammad, Sosso, Gabriele C. and Gibson, Matthew I. (2019) Data for Enhancement of macromolecular ice recrystallization inhibition activity by exploiting depletion forces. [Dataset]
Sosso, Gabriele C. and Quigley, David (2019) Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16 (8). pp. 670-673. ISSN 1548-7091 doi:10.1038/s41592-019-0506-8
Fitzner, Martin, Sosso, Gabriele C., Cox, Stephen and Michaelides, Angelos (2019) Ice is born in low-mobility regions of supercooled liquid water. Proceedings of the National Academy of Sciences of the United States of America, 116 (6). pp. 2009-2014. doi:10.1073/pnas.1817135116 ISSN 0027-8424.
Gabardi, Silvia, Sosso, Gabriele G., Behler, Joerg and Bernasconi, Marco (2019) Priming effects in the crystallization of the phase change compound GeTe from atomistic simulations. Faraday Discussions, 213 . pp. 287-301. doi:10.1039/C8FD00101D ISSN 0301-7249.
2018
Sosso, Gabriele C., Whale, Thomas Francis, Holden, Mark Andrew, Pedevilla, Philipp, Murray, Benjamin John and Michaelides, Angelos (2018) Unravelling the origins of ice nucleation on organic crystals. Chemical Science, 9 (42). pp. 8077-8088. doi:10.1039/C8SC02753F ISSN 2041-6520.
Pedevilla, Philipp, Fitzner, Martin, Sosso, Gabriele C. and Michaelides, Angelos (2018) Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces. The Journal of Chemical Physics, 149 (7). 072327. doi:10.1063/1.5029336 ISSN 0021-9606.
Sosso, Gabriele C., Deringer, Volker L., Elliott, Stephen R. and CsΓ‘nyi , GΓ‘bor (2018) Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials. Molecular Simulation, 44 (11). pp. 866-880. doi:10.1080/08927022.2018.1447107 ISSN 0892-7022.
Ansari, N., Dandekar, R., Caravati, S., Sosso, Gabriele C. and Hassanali, A. (2018) High and low density patches in simulated liquid water. The Journal of Chemical Physics, 149 (20). 204507. doi:10.1063/1.5053559 ISSN 0021-9606.
2017
Fitzner, Martin, Sosso, Gabriele C., Pietrucci, Fabio, Pipolo, Silvio and Michaelides, Angelos (2017) Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation. Nature Communications, 8 . 2257 . doi:10.1038/s41467-017-02300-x ISSN 2041-1723.
Fitzner, Martin, Joly, Laurent, Ma, Ming, Sosso, Gabriele C., Zen, Andrea and Michaelides, Angelos (2017) Communication : truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces. The Journal of Chemical Physics, 147 (12). 121102. doi:10.1063/1.4997698 ISSN 0021-9606.
2016
Sosso, Gabriele C., Li, Tianshu, Donadio, Davide, Tribello, Gareth A. and Michaelides, Angelos (2016) Microscopic mechanism and kinetics of ice formation at complex interfaces : zooming in on kaolinite. The Journal of Physical Chemistry Letters, 7 (13). pp. 2350-2355. doi:10.1021/acs.jpclett.6b01013 ISSN 1948-7185.
This list was generated on Thu Mar 28 18:37:00 2024 GMT.