Predicting the structures and associated phase transition mechanisms in disordered crystals via a combination of experimental and theoretical methods

Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations

(2017) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Concomitant polymorphism and the martensitic-like transformation of an organic crystal

(2017) Michael T. Ruggiero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The significance of the amorphous potential energy landscape for dictating glassy dynamics and driving solid-state crystallisation

(2017) Michael T. Ruggiero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Measuring the Elasticity of Poly-l-Proline Helices with Terahertz Spectroscopy

(2016) Michael T. Ruggiero et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

(2016) Alessandro Erba et al.   CHEMICAL COMMUNICATIONS

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

(2016) Gregory J. O. Beran   CHEMICAL REVIEWS

Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab Initio Simulations

(2016) Michael T. Ruggiero et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water in a Soft Confinement: Structure of Water in Amorphous Sorbitol

(2016) Evgenyi Shalaev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio molecular dynamics simulation of infrared absorption spectra of crystalline sulfuric acid mono- and tetra-hydrates

(2016) Makoto Yamaguchi et al.   Computational and Theoretical Chemistry

Terahertz Time-Domain and Low-Frequency Raman Spectroscopy of Organic Materials

(2015) Edward P.J. Parrott et al.   APPLIED SPECTROSCOPY

On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Voronoi dipole moments for the simulation of bulk phase vibrational spectra

(2015) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydrates

(2015) Michael T. Ruggiero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and Transport Properties of a Plastic Crystal Ion Conductor: Diethyl(methyl)(isobutyl)phosphonium Hexafluorophosphate

(2012) Liyu Jin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of the Unknown Crystal Structure of Creatine Using Fully Quantum Mechanical Methods

(2011) Matthew D. King et al.   CRYSTAL GROWTH & DESIGN

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Organic ionic plastic crystals: recent advances

(2010) Jennifer M. Pringle et al.   JOURNAL OF MATERIALS CHEMISTRY

Solubility advantage of amorphous pharmaceuticals: I. A thermodynamic analysis

(2009) Sharad B. Murdande et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Supercooled liquids for pedestrians

(2009) Andrea Cavagna   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS