Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems
作者： Pavol Juhás , Christopher L. Farrow , Xiaohao Yang , Kevin R. Knox , Simon J. L. Billinge
DOI: 10.1107/S2053273315014473
关键词:
摘要: A strategy is described for regularizing ill posed structure and nanostructure scattering inverse problems (i.e. solution) from complex material structures. This paper describes both the philosophy of approach, a software implementation, DiffPy Complex Modeling Infrastructure (DiffPy-CMI).
crystallography.net参考文章(41)
David C. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems ,(2001)
Yasuhiro Sakamoto, Mizue Kaneda, Osamu Terasaki, Dong Yuan Zhao, Ji Man Kim, Galen Stucky, Hyun June Shin, Ryong Ryoo, Direct imaging of the pores and cages of three-dimensional mesoporous materials Nature. ,vol. 408, pp. 449- 453 ,(2000) , 10.1038/35044040
Simon J. L. Billinge, Simon J. L. Billinge, Marcel Miglierini, Diego Pontoni, Benjamin T. Diroll, Vicky V. T. Doan-Nguyen, Xiaohao Yang, Christopher B. Murray, Danielle Reifsnyder Hickey, Simon A. J. Kimber, Bulk Metallic Glass-like Scattering Signal in Small Metallic Nanoparticles ACS Nano. ,vol. 8, pp. 6163- 6170 ,(2014) , 10.1021/NN501591G
S. J. L. Billinge, I. Levin, The problem with determining atomic structure at the nanoscale. Science. ,vol. 316, pp. 561- 565 ,(2007) , 10.1126/SCIENCE.1135080
Christopher L. Farrow, D. Kwabena Bediako, Yogesh Surendranath, Daniel G. Nocera, Simon J. L. Billinge, Intermediate-Range Structure of Self-Assembled Cobalt-Based Oxygen-Evolving Catalyst Journal of the American Chemical Society. ,vol. 135, pp. 6403- 6406 ,(2013) , 10.1021/JA401276F
Christopher L. Farrow, Chenyang Shi, Pavol Juhás, Xiaogang Peng, Simon J. L. Billinge, Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework Journal of Applied Crystallography. ,vol. 47, pp. 561- 565 ,(2014) , 10.1107/S1600576713034055
Kuei Fang Hsu, Sim Loo, Fu Guo, Wei Chen, Jeffrey S Dyck, Ctirad Uher, Tim Hogan, EK Polychroniadis, Mercouri G Kanatzidis, Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit Science. ,vol. 303, pp. 818- 821 ,(2004) , 10.1126/SCIENCE.1092963
Gerasimos S Armatas, Mercouri G Kanatzidis, Hexagonal Mesoporous Germanium Science. ,vol. 313, pp. 817- 820 ,(2006) , 10.1126/SCIENCE.1130101
Debra R. Rolison, Jeffrey W. Long, Justin C. Lytle, Anne E. Fischer, Christopher P. Rhodes, Todd M. McEvoy, Megan E. Bourg, Alia M. Lubers, Multifunctional 3D nanoarchitectures for energy storage and conversion. Chemical Society Reviews. ,vol. 38, pp. 226- 252 ,(2009) , 10.1039/B801151F
Christoffer Tyrsted, Kirsten Marie Ørnsbjerg Jensen, Espen Drath Bøjesen, Nina Lock, Mogens Christensen, Simon J. L. Billinge, Bo Brummerstedt Iversen, Understanding the Formation and Evolution of Ceria Nanoparticles Under Hydrothermal Conditions Angewandte Chemie. ,vol. 51, pp. 9030- 9033 ,(2012) , 10.1002/ANIE.201204747