First-principles modeling of three-body interactions in highly compressed solid helium

The role of density functional theory methods in the prediction of nanostructured gas-adsorbent materials

(2015) Claudio Cazorla   COORDINATION CHEMISTRY REVIEWS

Nuclear quantum effects on the high pressure melting of dense lithium

(2015) Yexin Feng et al.   JOURNAL OF CHEMICAL PHYSICS

Elastic anisotropy and Poisson's ratio of solid helium under pressure

(2015) A. Grechnev et al.   PHYSICAL REVIEW B

First-principles modeling of quantum nuclear effects and atomic interactions in solidHe4at high pressure

(2015) Claudio Cazorla et al.   PHYSICAL REVIEW B

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives

(2014) Marco Masia et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Insights into the phase diagram of bismuth ferrite from quasiharmonic free-energy calculations

(2014) Claudio Cazorla et al.   PHYSICAL REVIEW B

Ideal Shear Strength of a Quantum Crystal

(2014) Edgar Josué Landinez Borda et al.   PHYSICAL REVIEW LETTERS

Elastic constants of incommensurate solid4He from diffusion Monte Carlo simulations

(2013) Claudio Cazorla et al.   PHYSICAL REVIEW B

Pair potentials and equation of state of solidpara-hydrogen to megabar pressure

(2013) Tokunbo Omiyinka et al.   PHYSICAL REVIEW B

Towards a predictive first-principles description of solid molecular hydrogen with density functional theory

(2013) Miguel A. Morales et al.   PHYSICAL REVIEW B

Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field

(2012) Jonàs Sala et al.   JOURNAL OF CHEMICAL PHYSICS

A Microscopic Description of Vacancies in Solid 4He

(2012) R. Rota et al.   JOURNAL OF LOW TEMPERATURE PHYSICS

Effective Pair Potential for Solid Molecular Hydrogen at High Pressures

(2012) Massimo Moraldi   JOURNAL OF LOW TEMPERATURE PHYSICS

Structure and Defect Chemistry of Low- and High-Temperature Phases of LiBH4

(2012) S. A. Shevlin et al.   Journal of Physical Chemistry C

Elastic constants of solid4He under pressure: Diffusion Monte Carlo study

(2012) C. Cazorla et al.   PHYSICAL REVIEW B

Strong Isotope Effect in Phase II of Dense Solid Hydrogen and Deuterium

(2012) Grégory Geneste et al.   PHYSICAL REVIEW LETTERS

Lattice instabilities in metallic elements

(2012) Göran Grimvall et al.   REVIEWS OF MODERN PHYSICS

The properties of hydrogen and helium under extreme conditions

(2012) Jeffrey M. McMahon et al.   REVIEWS OF MODERN PHYSICS

Supersolidity in quantum films adsorbed on graphene and graphite

(2011) M. C. Gordillo et al.   PHYSICAL REVIEW B

Anharmonic Stabilization of the High-Pressure Simple Cubic Phase of Calcium

(2011) Ion Errea et al.   PHYSICAL REVIEW LETTERS

Ground-state properties and superfluidity of two- and quasi-two-dimensional solid4He

(2010) C Cazorla et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Full-configuration-interaction calculation of three-body nonadditive contribution to helium interaction potential

(2009) Wojciech Cencek et al.   JOURNAL OF CHEMICAL PHYSICS

Bose–Einstein quantum statistics and the ground state of solid4He

(2009) C Cazorla et al.   NEW JOURNAL OF PHYSICS

Lattice distortion of hcp solid helium under pressure

(2009) Yu. A. Freiman et al.   PHYSICAL REVIEW B

High-pressure phases, vibrational properties, and electronic structure ofNe(He)2andAr(He)2: A first-principles study

(2009) C. Cazorla et al.   PHYSICAL REVIEW B

Highly compressed ammonia forms an ionic crystal

(2008) Chris J. Pickard et al.   NATURE MATERIALS

Atomic kinetic energy, momentum distribution, and structure of solid neon at zero temperature

(2008) C. Cazorla et al.   PHYSICAL REVIEW B

Many-body model of rare gases at high pressures

(2008) Eugene Pechenik et al.   PHYSICAL REVIEW B

Comment on “Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase”

(2008) C. Cazorla et al.   PHYSICAL REVIEW LETTERS