# Basic References

The following two papers form the basis of this tutorial, offer the first ORTEP plots from plane-wave DFT, validation against neutron and temperature-dependent X-ray benchmarks, and also references to earlier work:

**Ab initio ORTEP drawings: a case study of N-based molecular crystals with different chemical nature.**

V. L. Deringer, R. P. Stoffel, A. Togo, B. Eck, M. Meven, R. Dronskowski,

*CrystEngComm*

**2014**,

*16*, 10907Ã¢Â?Â?10915.

**Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction.**

J. George, A. Wang, V. L. Deringer, R. Wang, R. Dronskowski, U. Englert,

*CrystEngComm*

**2015**,

*17*, 7414Ã¢Â?Â?7422.

*(Open Access; thanks to the RSC!)*

Furthermore, a seminal work demonstrated the prediction of ADPs using DFT with local orbitals (using the CRYSTAL code):

**Anisotropic displacement parameters for molecular crystals from periodic Hartree-Fock and density functional calculations.**

A. Ã?Â?. Madsen, B. Civalleri, M. Ferrabone, F. Pascale, A. Erba, A.

*Acta Cryst. A*

**2013**,

*69*, 309Ã¢Â?Â?321.

We have summarized our groups' recent work in the following article Ã¢Â?Â? describing ORTEP prediction, ways of looking at bonding in molecular crystals with plane-wave DFT, and some (subjective) thoughts on future chances for the field:

**Plane-Wave Density Functional Theory Meets Molecular Crystals: Thermal Ellipsoids and Intermolecular Interactions.**

V. L. Deringer, J. George, R. Dronskowski, U. Englert,

*Acc. Chem. Res.*

**2017**, DOI: 10.1021/acs.accounts.7b00067.

If you use PHONOPY for anything, please

**always**include the standard reference as follows:

**First principles phonon calculations in materials science.**

A. Togo, I. Tanaka,

*Scr. Mater.*

**2015**,

*108*, 1Ã¢Â?Â?5.

last modified: 2017-05-09