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

Volumetric influence on the mechanical behavior of organic solids: The case of aspirin and paracetamol addressed via dispersion corrected DFT

(2015) Kapil Adhikari et al.   CHEMICAL PHYSICS LETTERS

Electronic structure, anisotropic elastic and thermal properties of the η phase Fe 6 W 6 C

(2015) XiaoYu Chong et al.   COMPUTATIONAL MATERIALS SCIENCE

Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors

(2015) Jonathan M. Skelton et al.   JOURNAL OF CHEMICAL PHYSICS

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

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

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

Predicting Elastic Properties of β-HMX from First-Principles Calculations

(2015) Qing Peng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3

(2015) Alessandro Erba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

(2015) A. Erba et al.   PHYSICAL REVIEW LETTERS

Thermochemical Ranking and Dynamic Stability of TeO2 Polymorphs from Ab Initio Theory

(2014) Volker L. Deringer et al.   CRYSTAL GROWTH & DESIGN

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

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

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

(2014) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques

(2014) A. Erba   JOURNAL OF CHEMICAL PHYSICS

DFT-D3 Study of Some Molecular Crystals

(2014) Jonas Moellmann et al.   Journal of Physical Chemistry C

Ab initiostudy of AlN: Anisotropic thermal expansion, phase diagram, and high-temperature rocksalt to wurtzite phase transition

(2014) Steve Schmerler et al.   PHYSICAL REVIEW B

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

(2013) Anders Østergaard Madsen et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Elastic properties of six silicate garnet end members from accurate ab initio simulations

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Crystal engineering of energetic materials: Co-crystals of CL-20

(2012) David I. A. Millar et al.   CRYSTENGCOMM

Accurate dynamical structure factors fromab initiolattice dynamics: The case of crystalline silicon

(2012) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

(2012) Roberto Orlando et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

(2012) Shuhao Wen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

(2011) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding Thermodynamic Properties at the Molecular Level: Multiple Temperature Charge Density Study of Ribitol and Xylitol

(2011) Anders Østergaard Madsen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

(2011) A. Erba et al.   PHYSICAL REVIEW B

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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

(2010) Dan C. Sorescu et al.   Journal of Physical Chemistry C

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

(2009) Alessandro Erba et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nonequilibrium Green’s function method for phonon-phonon interactions and ballistic-diffusive thermal transport

(2008) Yong Xu et al.   PHYSICAL REVIEW B

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM