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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Wells, Stephen
University of Bath
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (9/9 displayed)
- 2023Broadband infrared absorber based on a sputter deposited hydrogenated carbon multilayer enhancing MEMS-based CMOS thermopile performancecitations
- 2017Defining the flexibility window in ordered aluminosilicate zeolitescitations
- 2015GASP: software for geometric simulations of flexibility in polyhedral and molecular framework structurescitations
- 2011Flexibility windows and phase transitions of ordered and disordered ANA framework zeolitescitations
- 2009Compression behaviour and flexibility window of the analcime like feldspathoids: experimental and theoretical findingscitations
- 2008Flexibility window controls pressure-induced phase transition in analcimecitations
- 2007Local structural variability and the intermediate phase window in network glassescitations
- 2005Ionic diffusion in quartz studied by transport measurements, SIMS and atomistic simulationscitations
- 2005Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanatecitations
Places of action
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article
GASP: software for geometric simulations of flexibility in polyhedral and molecular framework structures
Abstract
Template-based geometric simulation is a specialised method for modelingflexible framework structures made up of rigid units using a simplified, localised physical model. The strengths of the method are its ability to handle large all-atom structural models rapidly and at minimal computational expense, and to provide insights into the links between local bonding and steric geometry and globalflexibility.We review the implementation of geometric simulation in the `GASP' software, and its application to the study of materials including zeolites, perovskites and metal-organic frameworks (MOFs). The latest version (5) of GASP has significant improvements and extensions, in particular an improved algorithm for relaxation of atomic positions, and the capacity to handle both polyhedral and molecular structural units. GASP is freely available to researchers.