{"bio" ""
 "city" ""
 "country" "GB"
 "department" ""
 "description-of-work" "Working on a class of materials modelling techniques called electronic coarse graining. The fundamental idea is to replace the electrons of a molecule with a simpler system that is efficient to simulate yet has rich physics, such as a quantum harmonic oscillator (know as a Quantum Drude Oscillator).\r\n\r\nThis technique has two main advantages: the model is parameterised from the properties of isolated molecules and its dynamics can be sampled using an order N method. Used electronic coarse graining to create a transferable molecular model of water.\r\n\r\nMaterials\r\nWater\r\n\r\nBibliography\r\nElectronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed\r\nFS Cipcigan, VP Sokhan, J Crain, GJ Martyna\r\nJournal of Computational Physics 326, 222-233, 2016\r\n\r\nSignature properties of water: Their molecular electronic origins\r\nVP Sokhan, AP Jones, FS Cipcigan, J Crain, GJ Martyna\r\nProceedings of the National Academy of Sciences 112 (20), 6341-6346, 2015\r\n\r\nHydrogen bonding and molecular orientation at the liquid–vapour interface of water\r\nFS Cipcigan, VP Sokhan, AP Jones, J Crain, GJ Martyna\r\nPhysical Chemistry Chemical Physics 17 (14), 8660-8669, 2015\r\n\r\nMolecular-scale remnants of the liquid-gas transition in supercritical polar fluids\r\nVP Sokhan, A Jones, FS Cipcigan, J Crain, GJ Martyna\r\nPhysical Review Letters 115 (11), 117801, 2015\r\n\r\nElectronically coarse-grained model for water\r\nA Jones, F Cipcigan, VP Sokhan, J Crain, GJ Martyna\r\nPhysical review letters 110 (22), 227801, 2013\r\n\r\nElectronically coarse-grained molecular dynamics using quantum Drude oscillators\r\nAP Jones, J Crain, FS Cipcigan, VP Sokhan, M Modani, GJ Martyna\r\nMolecular Physics 111 (22-23), 3465-3477, 2013"
 "email" ""
 "first-name" "Flaviu"
 "institution" "IBM Research"
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 "kim-items-developer" []
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 "last-name" "Cipcigan"
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 "location-merged" "United Kingdom"
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 "page-title" "Flaviu Cipcigan"
 "profile-picture" "flaviu.jpg"
 "published-name" "Flaviu Cipcigan"
 "state" ""
 "title" "Dr."
 "username" "flaviu-cipcigan"
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