Predicting anisotropic displacement parameters using molecular dynamics: density functional theory plus dispersion modelling of thermal motion in benzophenone

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters

(2011) Anthony M. Reilly et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye–Waller factors

(2011) Anthony M. Reilly et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations

(2010) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating thermal motion in crystalline phase-I ammonia

(2010) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Structure validation in chemical crystallography

(2009) Anthony L. Spek   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Experimental Equilibrium Structures: Application of Molecular Dynamics Simulations to Vibrational Corrections for Gas Electron Diffraction

(2009) Derek A. Wann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Accurate Gas-Phase Experimental Structures of Octasilsesquioxanes (Si8O12X8; X = H, Me)

(2008) Derek A. Wann et al.   ORGANOMETALLICS