Username: flaviu-cipcigan Title: Dr. First Name: Flaviu Last Name: Cipcigan Published Name: Flaviu Cipcigan OpenKIM User ID: 76ed8b58-ba0e-4cbc-9779-fa0d0177c6ac Institution: IBM Research Department: Country: GB Website: Biography: 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). This 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. Materials Water Bibliography Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed FS Cipcigan, VP Sokhan, J Crain, GJ Martyna Journal of Computational Physics 326, 222-233, 2016 Signature properties of water: Their molecular electronic origins VP Sokhan, AP Jones, FS Cipcigan, J Crain, GJ Martyna Proceedings of the National Academy of Sciences 112 (20), 6341-6346, 2015 Hydrogen bonding and molecular orientation at the liquid–vapour interface of water FS Cipcigan, VP Sokhan, AP Jones, J Crain, GJ Martyna Physical Chemistry Chemical Physics 17 (14), 8660-8669, 2015 Molecular-scale remnants of the liquid-gas transition in supercritical polar fluids VP Sokhan, A Jones, FS Cipcigan, J Crain, GJ Martyna Physical Review Letters 115 (11), 117801, 2015 Electronically coarse-grained model for water A Jones, F Cipcigan, VP Sokhan, J Crain, GJ Martyna Physical review letters 110 (22), 227801, 2013 Electronically coarse-grained molecular dynamics using quantum Drude oscillators AP Jones, J Crain, FS Cipcigan, VP Sokhan, M Modani, GJ Martyna Molecular Physics 111 (22-23), 3465-3477, 2013 Contributor of the following OpenKIM content: Developer of the following OpenKIM content: Implementer of the following OpenKIM content: