Density-Functional Perturbation Theory for Quasi-Harmonic Calculations
|
journal
|
January 2010 |
Density-Functional Perturbation Theory for Quasi-Harmonic Calculations
|
journal
|
January 2010 |
Phonon density of states and negative thermal expansion in ZrW2O8
|
journal
|
November 1998 |
Phonon density of states and negative thermal expansion in ZrW2O8
|
journal
|
November 1998 |
Structural investigation of the negative-thermal-expansion material ZrW 2 O 8
|
journal
|
June 1999 |
Local Vibrations and Negative Thermal Expansion in ZrW 2 O 8
|
journal
|
January 2014 |
Negative Thermal Expansion in ZrW 2 O 8 : Mechanisms, Rigid Unit Modes, and Neutron Total Scattering
|
journal
|
December 2005 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO 2 α-quartz and stishovite
|
journal
|
April 1995 |
Accuracy of finite-difference harmonic frequencies in density functional theory
|
journal
|
May 2017 |
On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques
|
journal
|
September 2014 |
Negative Thermal Expansion in ZrW 2 O 8 and HfW 2 O 8
|
journal
|
January 1996 |
Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations
|
journal
|
August 2017 |
Frustrated Soft Modes and Negative Thermal Expansion in Z r W 2 O 8
|
journal
|
November 2002 |
Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8
|
journal
|
April 1996 |
Ab initio study of the volume dependence of dynamical and thermodynamical properties of silicon
|
journal
|
February 1996 |
Negative Thermal Expansion in cubic ZrW2O8: Role of Phonons in Entire Brillouin Zone From ab-inito Calculations
|
text
|
January 2013 |
Negative Thermal Expansion in ZrW 2 O 8 and HfW 2 O 8
|
journal
|
January 1996 |
Recursion method for multiple-scattering XAFS Debye–Waller factors
|
journal
|
May 1999 |
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
Calculation of Dynamical Surface Properties of Noble-Gas Crystals. I. The Quasiharmonic Approximation
|
journal
|
March 1969 |
On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques
|
journal
|
September 2014 |
Zirconium Tungstate
|
journal
|
November 1995 |
Correlated atomic motions in the negative thermal expansion material ZrW 2 O 8 : A local structure study
|
journal
|
July 2003 |
Rigid-unit phonon modes and structural phase transitions in framework silicates
|
journal
|
October 1996 |
Negative thermal expansion in cubic ZrW 2 O 8 : Role of phonons in the entire Brillouin zone from ab initio calculations
|
journal
|
July 2013 |
Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea
|
journal
|
January 2016 |
Ab initio single- and multiple-scattering EXAFS Debye-Waller factors: Raman and infrared data
|
journal
|
August 1998 |
Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW 2 O 8 : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models
|
journal
|
June 2014 |
Phonons and related crystal properties from density-functional perturbation theory
|
journal
|
July 2001 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
First-principles computation of material properties: the ABINIT software project
|
journal
|
November 2002 |
Rigid unit modes and the negative thermal expansion in ZrW 2 O 8
|
journal
|
May 1997 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW 2 O 8 : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models
|
journal
|
June 2014 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
|
journal
|
May 1994 |
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
|
journal
|
July 2013 |
On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime
|
journal
|
January 2015 |
Calculation of Thermal Expansion, Compressiblity, an Melting in Alkali Halides: NaCl and KCl
|
journal
|
February 1979 |
Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8
|
journal
|
April 1996 |
Thermal expansion and x-ray-absorption fine-structure cumulants
|
journal
|
July 1993 |
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
|
journal
|
April 2008 |
Local structure in ZrW 2 O 8 from neutron total scattering
|
journal
|
July 2007 |
Accuracy of finite-difference harmonic frequencies in density functional theory
|
journal
|
May 2017 |
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
|
journal
|
April 1997 |
On how differently the quasi-harmonic approximation works for two isostructural crystals: Thermal properties of periclase and lime
|
journal
|
January 2015 |
Unusual Low-Energy Phonon Dynamics in the Negative Thermal Expansion Compound Z r W 2 O 8
|
journal
|
November 2004 |
Bayes-Turchin approach to x-ray absorption fine structure data analysis
|
journal
|
November 2002 |
Multiple-scattering x-ray-absorption fine-structure Debye-Waller factor calculations
|
journal
|
January 1999 |
Theoretical x-ray absorption Debye-Waller factors
|
journal
|
July 2007 |
Unprecedented generation of 3D heterostructures by mechanochemical disassembly and re-ordering of incommensurate metal chalcogenides
|
journal
|
June 2020 |
Theoretical analysis of doped graphene as cathode catalyst in Li-O2 and Na-O2 batteries -- the impact of the computational scheme
|
preprint
|
January 2020 |