Online Resources

Physical Properties

Solid-state NMR Spectroscopy

Website: Alexej Jerschow, NYU

Data: NMR Nomenclature. Nuclear Spin Properties and Conventions for Chemical Shifts

Robin K. Harris, Edwin D. Becker, Sonia M. Cabral De Menezes, Robin Goodfellow & Pierre Granger

Pure and Applied Chemistry 2001, 73, 1795–1818.

Website: Klaus Eichele, Eberhard Karls; Universität Tübingen

Website: V. Macho, L. Brombacher, R. Graf and H.W. Spiess; MPI for Polymer Research Mainz

Diffraction and Crystallography

Lawrence Berkeley National Laboratory

Argonne National Laboratory

This calculator estimates capillary sample absorption for transmission geometry (Debye–Scherrer) powder X-ray diffraction measurements.

Created by Robert B. Von Dreele, Matthew R. Suchomel and Brian H. Toby

National Institute of Standards and Technology

University College London

Created by Jeremy Cockcroft

References: Crystallography online: Bilbao Crystallographic Server

M. I. Aroyo, J. M. Perez-Mato, D. Orobengoa, E. Tasci, G. de la Flor & A. Kirov

Bulgarian Chemical Communications 2011, 43, 183–197.


M. I. Aroyo, J. M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga, A. Kirov & H. Wondratschek

Bilbao Crystallographic Server I: Databases and crystallographic computing programs

Zeitschrift für Kristallographie 2006, 221, 15–27.


M. I. Aroyo, A. Kirov, C. Capillas, J. M. Perez-Mato & H. Wondratschek

Bilbao Crystallographic Server II: Representations of crystallographic point groups and space groups

Acta Crystallographica 2006, A62, 115–128.

Reference: PASCal: a principal axis strain calculator for thermal expansion and compressibility determination

Matthew J. Cliffe & Andrew L. Goodwin

Journal of Applied Crystallography 2012, 45, 1321–1329.

John W. Anthony, Richard A. Bideaux, Kenneth W. Bladh & Monte C. Nichols, Eds., Handbook of Mineralogy, Mineralogical Society of America, Chantilly, VA 20151-1110, USA

4529 PDFs describing nearly every known mineral with crystal chemical data, etymology, localities, and references.

Structure Databases

References: Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

James E. Saal, Scott Kirklin, Muratahan Aykol, Bryce Meredig & Chris Wolverton

Journal of the Minerals, Metals & Materials Society 2013, 65, 1501–1509.


The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

Scott Kirklin, James E. Saal, Bryce Meredig, Alex Thompson, Jeff W. Doak, Muratahan Aykol, Stephan Rühl & Chris Wolverton

npj Computational Materials 2015, 1, 15010.

Reference: The Materials Project: A materials genome approach to accelerating materials innovation

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder & Kristin A. Persson

APL Materials 2013, 1, 011002.