In situ studies of materials for high temperature CO 2 capture and storage
Faraday Discussions Royal Society of Chemistry (RSC) 192 (2016) 217-240
Local structure of crystalline and amorphous materials using reverse Monte Carlo methods
Neutron News Taylor & Francis 27:3 (2016) 17-21
Emergence of Long-Range Order in BaTiO_{3} from Local Symmetry-Breaking Distortions.
Physical review letters 116:20 (2016) 207602-207602
Abstract:
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data, we show without prior bias, that the off-center Ti displacements in the archetypal ferroelectric BaTiO_{3} are zone centered and rhombohedral-like across its known ferroelectric and paraelectric phases. We construct a simple Monte Carlo model that captures our main experimental findings and demonstrate how the rich crystallographic phase diagram of BaTiO_{3} emerges from correlations of local symmetry-breaking distortions alone. Our results strongly support the order-disorder picture for these phase transitions, but can also be reconciled with the soft-mode theory of BaTiO_{3} that is supported by some spectroscopic techniques.Long‐Range Electrostatics‐Induced Two‐Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site
Angewandte Chemie International Edition Wiley 55:16 (2016) 4924-4927
Melt-Quenched Glasses of Metal–Organic Frameworks
Journal of the American Chemical Society American Chemical Society (ACS) 138:10 (2016) 3484-3492