Quantum-driven phase transition in ice described via an efficient Langevin approach

Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to proton transfer spectroscopy

(2013) Marie Basire et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio simulation of hydrogen bonding in ices under ultra-high pressure

(2012) Linan Tian et al.   JOURNAL OF CHEMICAL PHYSICS

Simulations of Shocked Methane Including Self-Consistent Semiclassical Quantum Nuclear Effects

(2012) Tingting Qi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isotope effects in lithium hydride and lithium deuteride crystals by molecular dynamics simulations

(2012) Hichem Dammak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO3 Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobility

(2012) Lucienne Buannic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational spectra of polyatomic molecules assisted by quantum thermal baths

(2012) Florent Calvo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Radiative heat transfer from a black body to dielectric nanoparticles

(2011) Yann Chalopin 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

Vibrational Analysis of the Hydrogen-Bond Symmetrization in Ice

(2010) Xue Z. Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

(2009) Alexander Witt et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space

(2009) Joseph A. Morrone et al.   JOURNAL OF CHEMICAL PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Quantum Monte Carlo Simulations of Fidelity at Magnetic Quantum Phase Transitions

(2009) David Schwandt et al.   PHYSICAL REVIEW LETTERS

Quantum Thermal Bath for Molecular Dynamics Simulation

(2009) Hichem Dammak et al.   PHYSICAL REVIEW LETTERS

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

The Structure and Proton Transport Mechanisms in the Superprotonic Phase of CsH2PO4: An Ab Initio Molecular Dynamics Study

(2008) Hee-Seung Lee et al.   Journal of Physical Chemistry C

Computation of the temperature dependence of the heat capacity of complex molecular systems using random color noise

(2008) Sahin Buyukdagli et al.   PHYSICAL REVIEW E