[PDF][PDF] Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix

D Liebschner, PV Afonine, ML Baker… - … Section D: Structural …, 2019 - journals.iucr.org
Diffraction (X-ray, neutron and electron) and electron cryo-microscopy are powerful methods
to determine three-dimensional macromolecular structures, which are required to …

Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities.

P Macchi, A Sironi - Coordination chemistry reviews, 2003 - Elsevier
In the last few years, the quantum theory of atoms in molecules has become the paradigm
for interpreting theoretical and experimental electron density distributions. Within this …

Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities

E Espinosa, E Molins, C Lecomte - Chemical physics letters, 1998 - Elsevier
Interatomic interactions such as hydrogen bonds (HB) can be adequately described and
classified by the topological properties of the electron density ρ (r) at the (3,− 1) critical points …

[图书][B] Thermoelectrics handbook: macro to nano

DM Rowe - 2018 - books.google.com
Ten years ago, DM Rowe introduced the bestselling CRC Handbook of Thermoelectrics to
wide acclaim. Since then, increasing environmental concerns, desire for long-life electrical …

[PDF][PDF] Quantitative analysis of intermolecular interactions in orthorhombic rubrene

VR Hathwar, M Sist, MRV Jørgensen, AH Mamakhel… - IUCrJ, 2015 - journals.iucr.org
Rubrene is one of the most studied organic semiconductors to date due to its high charge
carrier mobility which makes it a potentially applicable compound in modern electronic …

C− H⊙⊙⊙ F Interactions in the crystal structures of some fluorobenzenes

VR Thalladi, HC Weiss, D Bläser, R Boese… - Journal of the …, 1998 - ACS Publications
The existence and nature of C− H⊙⊙⊙ F− C interactions in crystalline fluorobenzenes 1− 3
and 7− 10 are discussed. These compounds were chosen because they contain only C, H …

Can X-ray data distinguish bonding effects from vibrational smearing?

FL Hirshfeld - Acta Crystallographica Section A: Crystal Physics …, 1976 - journals.iucr.org
The frequent practice of combining X-ray and neutron diffraction for distinguishing
vibrational smearing from charge deformation due to chemical bonding is neither necessary …

A topological theory of molecular structure

RFW Bader, TT Nguyen-Dang… - Reports on Progress in …, 1981 - iopscience.iop.org
A theory of molecular structure is presented. The theory demonstrates that the concepts of
atoms and bonds may be rigorously defined and given physical expression in terms of the …

Structure of a fluid dioleoylphosphatidylcholine bilayer determined by joint refinement of x-ray and neutron diffraction data. III. Complete structure

MC Wiener, SH White - Biophysical journal, 1992 - cell.com
We present in this paper the complete structure of 1, 2-dioleoyl-sn-glycero-3-
phosphocholine (DOPC) in the L alpha phase (66% RH, 23 degrees C) obtained by the joint …

Advances in protein and small-molecule charge-density refinement methods using MoPro

C Jelsch, B Guillot, A Lagoutte… - Journal of applied …, 2005 - journals.iucr.org
With an increasing number of biological macromolecule structures solved at ultra-high
resolution and with the advances of supramolecular chemistry, it becomes necessary to …