Infrared and Raman spectroscopy of α-ZrW2 O8 : A comprehensive density functional perturbation theory and experimental study

Assessing exchange-correlation functionals for elasticity and thermodynamics of α-ZrW2O8: A density functional perturbation theory study

(2018) Philippe F. Weck et al.   CHEMICAL PHYSICS LETTERS

Density Functional Analysis of Fluorite-Structured (Ce, Zr)O2/CeO2 Interfaces

(2017) Philippe F. Weck et al.   Journal of Physical Chemistry C

Density Functional Theory Study of the Thermodynamic and Raman Vibrational Properties of γ-UO3 Polymorph

(2017) Francisco Colmenero et al.   Journal of Physical Chemistry C

Thermodynamic and Mechanical Properties of the Rutherfordine Mineral Based on Density Functional Theory

(2017) Francisco Colmenero et al.   Journal of Physical Chemistry C

Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation

(2016) Philippe F. Weck et al.   Journal of Physical Chemistry C

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2 and Ce2O3

(2016) Philippe F. Weck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study

(2016) L. J. Bonales et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation

(2016) Martin T Dove et al.   REPORTS ON PROGRESS IN PHYSICS

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

(2015) Philippe F. Weck et al.   DALTON TRANSACTIONS

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory

(2015) Philippe F. Weck et al.   DALTON TRANSACTIONS

Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis

(2015) Philippe F. Weck et al.   DALTON TRANSACTIONS

Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

(2015) Timothy J. Johnson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW2O8: Limits and Inconsistencies of the Tent and Rigid Unit Mode Models

(2014) Andrea Sanson   CHEMISTRY OF MATERIALS

Layered uranium(vi) hydroxides: structural and thermodynamic properties of dehydrated schoepite α-UO2(OH)2

(2014) Philippe F. Weck et al.   DALTON TRANSACTIONS

Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates

(2014) Philippe F. Weck et al.   Journal of Physical Chemistry C

Local Vibrations and Negative Thermal Expansion inZrW2O8

(2014) F. Bridges et al.   PHYSICAL REVIEW LETTERS

Negative thermal expansion in cubic ZrW2O8: Role of phonons in the entire Brillouin zone fromab initiocalculations

(2013) M. K. Gupta et al.   PHYSICAL REVIEW B

First-Principles Mode Gruneisen Parameters and Negative Thermal Expansion inα−ZrW2O8

(2012) V. Gava et al.   PHYSICAL REVIEW LETTERS

Negative thermal expansion materials: technological key for control of thermal expansion

(2012) Koshi Takenaka   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Two Decades of Negative Thermal Expansion Research: Where Do We Stand?

(2012) Cora Lind   Materials

High pressure, mechanical, and optical properties of ZrW2O8

(2011) M. Ramzan et al.   JOURNAL OF APPLIED PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS