Insight into solid-state entropy from diffraction data

TL;DR: A comprehensive analysis of various properties derived from multiple high-resolution X-ray diffraction experiments is reported, finding that Dipole moments for the water molecule are comparable with the ones presented in various earlier studies and electrostatic energies should be treated rather qualitatively.

TL;DR: In this paper, the melting point and enthalpy of fusion related to the thermal storage of six-carbon sugar alcohols (galactitol, mannitol, sorbitol, and iditol) were investigated and elucidated physical principles required for new phase-change materials (PCM) design.

TL;DR: In this article, a comprehensive study of experimental charge density distributions and computational analysis of the β form of pyrazinamide and α form of nicotinamide has been performed using Hansen and Coppens multipolar formalism, and further analyzed via Bader's quantum theory of atoms in molecules.

TL;DR: By refinement against X-ray data, H displacement parameters are obtained which compare favourably with those from neutron diffraction experiments, and the approach opens the door for evaluating thermodynamic properties.

TL;DR: The molecular structure hypothesis is a theory that molecules are collections of atoms linked by bonds. It is not directly related to the physics that governs the motions of the nuclei and electrons that make up the atoms and the bonds. This book aims to develop a theory to underpin the molecular structure hypothesis.

TL;DR: In this article, the topological properties of ρ(r) at the intermolecular critical points of 83 experimentally observed hydrogen bonds [X-H⋯O (X=C,N,O)], using accurate X-ray diffraction experiments, were analyzed.

TL;DR: In this article, the success of this separation can be tested by comparison of the vibration ellipsoids of bonded atom pairs, which should have equal amplitudes in the bond direction.