Add to ORKGThe thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds
In the past sixty years, X-ray, neutron and electron dffraction have emerged as the structural techn...
We have developed a new lattice dynamics sheme for handling large amplitude librational motions or h...
This thesis develops the use of lattice dynamical methods for organic molecular crystals. Rigid mole...
In chemical crystallography, the thermal motion of scattering centres is commonly described by aniso...
In the present work, both intermolecular interactions and thermal motion of molecular crystals and o...
Anisotropic displacement parameters (ADPs) for an organopalladium complex were obtained from synchro...
Thermal properties of solid-state materials are a fundamental topic of study with important practica...
X-ray diffraction data cannot provide anisotropic displace-ment parameters (ADPs) for H atoms, a maj...
The crystallography of mechanically soft materials such as hybrid organic–inorganic compounds often ...
Author Institution: Department of Chemistry, University of Massachusetts; Department of Chemistry, C...
Thermal transport in a material is governed by anharmonicity of crystal potential, which depends on ...
Density functional theory (DFT) employing the quasi-harmonic approximation (QHA) is a robust method ...
Molecular dynamics (MD) simulations using empirical force fields are popular for the study of protei...
The development and application of computational methods for studying molecular crystals, particular...
The use of crystal vibrational modes and frequencies calculated for the periodic system to complemen...
In the past sixty years, X-ray, neutron and electron dffraction have emerged as the structural techn...
We have developed a new lattice dynamics sheme for handling large amplitude librational motions or h...
This thesis develops the use of lattice dynamical methods for organic molecular crystals. Rigid mole...
In chemical crystallography, the thermal motion of scattering centres is commonly described by aniso...
In the present work, both intermolecular interactions and thermal motion of molecular crystals and o...
Anisotropic displacement parameters (ADPs) for an organopalladium complex were obtained from synchro...
Thermal properties of solid-state materials are a fundamental topic of study with important practica...
X-ray diffraction data cannot provide anisotropic displace-ment parameters (ADPs) for H atoms, a maj...
The crystallography of mechanically soft materials such as hybrid organic–inorganic compounds often ...
Author Institution: Department of Chemistry, University of Massachusetts; Department of Chemistry, C...
Thermal transport in a material is governed by anharmonicity of crystal potential, which depends on ...
Density functional theory (DFT) employing the quasi-harmonic approximation (QHA) is a robust method ...
Molecular dynamics (MD) simulations using empirical force fields are popular for the study of protei...
The development and application of computational methods for studying molecular crystals, particular...
The use of crystal vibrational modes and frequencies calculated for the periodic system to complemen...
In the past sixty years, X-ray, neutron and electron dffraction have emerged as the structural techn...
We have developed a new lattice dynamics sheme for handling large amplitude librational motions or h...
This thesis develops the use of lattice dynamical methods for organic molecular crystals. Rigid mole...