Crystallographic computing system JANA2006: general features

V Petříček, M Dušek, L Palatinus - Zeitschrift für Kristallographie …, 2014 - degruyter.com
JANA2006 is a freely available program for structure determination of standard, modulated
and magnetic samples based on X-ray or neutron single crystal/powder diffraction or on …

Crystal structure determination and refinement via SIR2014

MC Burla, R Caliandro, B Carrozzini… - Applied …, 2015 - journals.iucr.org
SIR2014 is the latest program of the SIR suite for crystal structure solution of small, medium
and large structures. A variety of phasing algorithms have been implemented, both ab initio …

WinGX and ORTEP for Windows: an update

LJ Farrugia - Applied Crystallography, 2012 - journals.iucr.org
The WinGX suite provides a complete set of programs for the treatment of small-molecule
single-crystal diffraction data, from data reduction and processing, structure solution, model …

A short history of SHELX

GM Sheldrick - Foundations of crystallography, 2008 - journals.iucr.org
An account is given of the development of the SHELX system of computer programs from
SHELX-76 to the present day. In addition to identifying useful innovations that have come …

SIR2011: a new package for crystal structure determination and refinement

MC Burla, R Caliandro, M Camalli… - Applied …, 2012 - journals.iucr.org
SIR2011, the successor of SIR2004, is the latest program of the SIR suite. It can solve ab
initio crystal structures of small-and medium-size molecules, as well as protein structures …

Analogy powered by prediction and structural invariants: computationally led discovery of a mesoporous hydrogen-bonded organic cage crystal

Q Zhu, J Johal, DE Widdowson, Z Pang… - Journal of the …, 2022 - ACS Publications
Mesoporous molecular crystals have potential applications in separation and catalysis, but
they are rare and hard to design because many weak interactions compete during …

The effect of pressure on ZIF-8: increasing pore size with pressure and the formation of a high-pressure phase at 1.47 GPa.

SA Moggach, TD Bennett… - Angewandte Chemie …, 2009 - research.ed.ac.uk
Edinburgh Research Explorer Page 1 Edinburgh Research Explorer The Effect of Pressure
on ZIF-8: Increasing Pore Size with Pressure and the Formation of a High-Pressure Phase …

IL MILIONE: a suite of computer programs for crystal structure solution of proteins

MC Burla, R Caliandro, M Camalli… - Applied …, 2007 - journals.iucr.org
IL MILIONEIl Milione is the title of the book by Marco Polo, dictated to Rustichello da Pisa in
1298 in the Genova prison where Marco was imprisoned after a naval battle between …

Binuclear Zn (II) Schiff base complexes: Synthesis, spectral characterization, theoretical studies and antimicrobial investigations

H Kargar, M Fallah-Mehrjardi… - Inorganica Chimica …, 2022 - Elsevier
Binuclear zinc (II) Schiff base complexes were synthesized through the reaction of ONNO
tetradentate Schiff base ligands derived from the condensation of 2, 2-dimethyl-1, 3 …

Do** of organic semiconductors: impact of dopant strength and electronic coupling

H Méndez, G Heimel, A Opitz, K Sauer… - Angewandte …, 2013 - Wiley Online Library
Do** inorganic semiconductors is key for device functionality. It allows the precise
adjustment of the position of the Fermi level relative to the semiconductor transport levels …