dynasor —A Tool for Extracting Dynamical Structure Factors and Current Correlation Functions from Molecular Dynamics Simulations

freud: A software suite for high throughput analysis of particle simulation data

(2020) Vyas Ramasubramani et al.   COMPUTER PHYSICS COMMUNICATIONS

Size-dependent phononic thermal transport in low-dimensional nanomaterials

(2020) Zhongwei Zhang et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Defects from phonons: Atomic transport by concerted motion in simple crystalline metals

(2020) Erik Fransson et al.   ACTA MATERIALIA

Efficient construction of linear models in materials modeling and applications to force constant expansions

(2020) Erik Fransson et al.   npj Computational Materials

Understanding the Interactions between Vibrational Modes and Excited State Relaxation in Y3–xCexAl5O12: Design Principles for Phosphors Based on 5d–4f Transitions

(2018) Yuan-Chih Lin et al.   CHEMISTRY OF MATERIALS

LiquidLib : A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquid-like matter with applications to neutron scattering experiments

(2018) Nathan P. Walter et al.   COMPUTER PHYSICS COMMUNICATIONS

Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles

(2018) Terumasa Tadano et al.   PHYSICAL REVIEW LETTERS

Unusual high thermal conductivity in boron arsenide bulk crystals

(2018) Fei Tian et al.   SCIENCE

MDANSE: An Interactive Analysis Environment for Molecular Dynamics Simulations

(2017) G. Goret et al.   Journal of Chemical Information and Modeling

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

(2015) Robert T. McGibbon et al.   BIOPHYSICAL JOURNAL

Manipulating the Thermal Conductivity of Monolayer MoS2 via Lattice Defect and Strain Engineering

(2015) Zhiwei Ding et al.   Journal of Physical Chemistry C

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Self-consistent phonon calculations of lattice dynamical properties in cubicSrTiO3with first-principles anharmonic force constants

(2015) Terumasa Tadano et al.   PHYSICAL REVIEW B

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations

(2014) T Tadano et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Phonon Self-Energy and Origin of Anomalous Neutron Scattering Spectra in SnTe and PbTe Thermoelectrics

(2014) C. W. Li et al.   PHYSICAL REVIEW LETTERS

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Phonon dispersion measured directly from molecular dynamics simulations

(2011) Ling Ti Kong   COMPUTER PHYSICS COMMUNICATIONS

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Predicting phonon dispersion relations and lifetimes from the spectral energy density

(2010) John A. Thomas et al.   PHYSICAL REVIEW B

Avoided crossing of rattler modes in thermoelectric materials

(2008) Mogens Christensen et al.   NATURE MATERIALS

Classical potential describes martensitic phase transformations between theα,β, andωtitanium phases

(2008) R. G. Hennig et al.   PHYSICAL REVIEW B