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      Dynamics & Spectroscopy with Neutrons—Recent Developments & Emerging Opportunities

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          Abstract

          This work provides an up-to-date overview of recent developments in neutron spectroscopic techniques and associated computational tools to interrogate the structural properties and dynamical behavior of complex and disordered materials, with a focus on those of a soft and polymeric nature. These have and continue to pave the way for new scientific opportunities simply thought unthinkable not so long ago, and have particularly benefited from advances in high-resolution, broadband techniques spanning energy transfers from the meV to the eV. Topical areas include the identification and robust assignment of low-energy modes underpinning functionality in soft solids and supramolecular frameworks, or the quantification in the laboratory of hitherto unexplored nuclear quantum effects dictating thermodynamic properties. In addition to novel classes of materials, we also discuss recent discoveries around water and its phase diagram, which continue to surprise us. All throughout, emphasis is placed on linking these ongoing and exciting experimental and computational developments to specific scientific questions in the context of the discovery of new materials for sustainable technologies.

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          Organometal halide perovskites as visible-light sensitizers for photovoltaic cells.

          Two organolead halide perovskite nanocrystals, CH(3)NH(3)PbBr(3) and CH(3)NH(3)PbI(3), were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells. When self-assembled on mesoporous TiO(2) films, the nanocrystalline perovskites exhibit strong band-gap absorptions as semiconductors. The CH(3)NH(3)PbI(3)-based photocell with spectral sensitivity of up to 800 nm yielded a solar energy conversion efficiency of 3.8%. The CH(3)NH(3)PbBr(3)-based cell showed a high photovoltage of 0.96 V with an external quantum conversion efficiency of 65%.
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            First principles phonon calculations in materials science

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              First principles methods using CASTEP

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                Author and article information

                Contributors
                Role: Academic Editor
                Role: Academic Editor
                Journal
                Polymers (Basel)
                Polymers (Basel)
                polymers
                Polymers
                MDPI
                2073-4360
                29 April 2021
                May 2021
                : 13
                : 9
                : 1440
                Affiliations
                [1 ]Materials Physics Center, CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastian, Spain; kacper.druzbicki@ 123456ehu.eus
                [2 ]Polish Academy of Sciences, Center of Molecular and Macromolecular Studies, Sienkiewicza 112, 90-363 Lodz, Poland
                [3 ]Elettra—Sincrotrone Trieste S.C.p.A., S.S. 14 km 163.5 in Area Science Park, 34149 Trieste, Italy; mattia.gaboardi@ 123456elettra.eu
                [4 ]Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastian, Spain
                [5 ]Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK
                [6 ]IKERBASQUE, Basque Foundation for Science, Plaza Euskadi 5, 48009 Bilbao, Spain
                Author notes
                Author information
                https://orcid.org/0000-0003-1759-2105
                https://orcid.org/0000-0003-3340-4469
                https://orcid.org/0000-0003-0313-017X
                Article
                polymers-13-01440
                10.3390/polym13091440
                8125526
                33947108
                d7695f3d-0a5d-4d88-98cb-2354c2c5ef3f
                © 2021 by the authors.

                Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license ( https://creativecommons.org/licenses/by/4.0/).

                History
                : 12 April 2021
                : 27 April 2021
                Categories
                Review

                neutron spectroscopy,computational materials modeling,soft matter,plastic crystals,polymers,supramolecular frameworks,nuclear quantum effects,water,ice,sustainable materials

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