CMPZ– an algorithm for the efficient comparison of periodic structures

2006 ◽  
Vol 39 (1) ◽  
pp. 6-16 ◽  
Author(s):  
R. Hundt ◽  
J. C. Schön ◽  
M. Jansen
Keyword(s):  
Structure Determination ◽  
Atomic Structure ◽  
Structure Prediction ◽  
Materials Science ◽  
Periodic Structures ◽  
Analysis Program ◽  
Systematic Comparison ◽  
Point Patterns ◽  
Solid Compounds

The systematic comparison of the atomic structure of solid compounds has become an important task in crystallography, chemistry, physics and materials science, in particular in the context of structure prediction and structure determination of crystalline solids. In this work, an efficient and robust algorithm for the comparison of periodic structures is presented, which is based on the mapping of the point patterns of the two structures into each other. This algorithm has been implemented as the moduleCMPZin the structure visualization and analysis programKPLOT.

scholarly journals CCL: an algorithm for the efficient comparison of clusters

2013 ◽  
Vol 46 (3) ◽  
pp. 587-593 ◽  
Author(s):  
R. Hundt ◽  
J. C. Schön ◽  
S. Neelamraju ◽  
J. Zagorac ◽  
M. Jansen
Keyword(s):  
Structure Determination ◽  
Atomic Structure ◽  
Structure Prediction ◽  
Materials Science ◽  
Important Task ◽  
Analysis Program ◽  
Systematic Comparison ◽  
Robust Algorithm ◽  
Point Patterns

The systematic comparison of the atomic structure of solids and clusters has become an important task in crystallography, chemistry, physics and materials science, in particular in the context of structure prediction and structure determination of nanomaterials. In this work, an efficient and robust algorithm for the comparison of cluster structures is presented, which is based on the mapping of the point patterns of the two clusters onto each other. This algorithm has been implemented as the module CCL in the structure visualization and analysis programKPLOT.

Computational structure determination of novel metal–organic frameworks

2018 ◽  
Vol 54 (77) ◽  
pp. 10812-10815 ◽  
Author(s):  
Mohammad Wahiduzzaman ◽  
Sujing Wang ◽  
Benjamin J. Sikora ◽  
Christian Serre ◽  
Guillaume Maurin
Keyword(s):  
Structure Determination ◽  
Structure Prediction ◽  
Metal Organic Frameworks ◽  
Prediction Tool ◽  
Computational Structure ◽  
Metal Organic

A structure prediction tool has been developed to guide the discovery of MOF materials.

Atomic-structure determination of diamond using Auger-electron diffraction

1996 ◽  
Vol 53 (12) ◽  
pp. 8036-8041 ◽  
Author(s):  
F. Yue ◽  
R. S. Swineford ◽  
D. P. Pappas
Keyword(s):  
Electron Diffraction ◽  
Structure Determination ◽  
Atomic Structure ◽  
Auger Electron

scholarly journals Simultaneous Assignment and Structure Determination of Proteins From Sparsely Labeled NMR Datasets

2021 ◽  
Vol 8 ◽  
Author(s):  
Arup Mondal ◽  
Alberto Perez
Keyword(s):  
Bayesian Approach ◽  
Structure Determination ◽  
Structure Prediction ◽  
Critical Assessment ◽  
Limited Data ◽  
Computational Tools ◽  
Nmr Data

Sparsely labeled NMR samples provide opportunities to study larger biomolecular assemblies than is traditionally done by NMR. This requires new computational tools that can handle the sparsity and ambiguity in the NMR datasets. The MELD (modeling employing limited data) Bayesian approach was assessed to be the best performing in predicting structures from sparsely labeled NMR data in the 13th edition of the Critical Assessment of Structure Prediction (CASP) event—and limitations of the methodology were also noted. In this report, we evaluate the nature and difficulty in modeling unassigned sparsely labeled NMR datasets and report on an improved methodological pipeline leading to higher-accuracy predictions. We benchmark our methodology against the NMR datasets provided by CASP 13.

Epitaxy and Atomic Structure Determination of Au/TiO2 Interfaces by Combined EBSD and HRTEM

1999 ◽  
Vol 589 ◽  
Author(s):  
F. Cosandey ◽  
P. Stadelmann
Keyword(s):  
Orientation Relationship ◽  
Structure Determination ◽  
Atomic Structure ◽  
Lattice Misfit ◽  
Experimental Conditions ◽  
Au Film ◽  
Direct Deposition ◽  
Deposition Conditions

AbstractWe have studied the effects of deposition conditions on the epitaxial orientation of Au or TiO2 (110) and on the atomic structure of Au/TiO2 interfaces by combined EBSD and HRTEM. Two experimental conditions were explored consisting of deposition of a 12 nim Au film at 300K followed by annealing at 770K and direct deposition of a 12 nm Au film at 770K. Deposition at 300K followed by annealing at 770K give rise to a (111)Au//(110)TiO2 epitaxial orientation relationship, while direct deposition at 700K temperature give rise to an epitaxial orientation relationship given by (112)Au//(110)TiO2. For both orientations, two epitaxial variants are observed which are twin related. The (112)Au//(110)TiO2 orientation has been found to minimize the interfacial lattice misfit while maximizing the number of Au-Ti bonds across the interface.

Atomic structure determination of the3C-SiC(001)c(4×2)surface reconstruction: Experiment and theory

2007 ◽  
Vol 75 (19) ◽  
Author(s):  
A. Tejeda ◽  
E. Wimmer ◽  
P. Soukiassian ◽  
D. Dunham ◽  
E. Rotenberg ◽  
...  
Keyword(s):  
Surface Reconstruction ◽  
Structure Determination ◽  
Atomic Structure

scholarly journals Crystal structure determination of an elusive methanol solvate – hydrate of catechin using crystal structure prediction and NMR crystallography

CrystEngComm ◽  
2020 ◽  
Vol 22 (30) ◽  
pp. 4969-4981 ◽  
Author(s):  
Marta K. Dudek ◽  
Piotr Paluch ◽  
Justyna Śniechowska ◽  
Karol P. Nartowski ◽  
Graeme M. Day ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Structure Determination ◽  
Structure Prediction ◽  
Crystal Structure Determination ◽  
Crystal Structure Prediction ◽  
Molecular Conformations ◽  
Nmr Crystallography

A useful short-cut was developed to limit the number of molecular conformations that need to be regarded in crystal structure prediction calculations, which led to the crystal structure determination of new methanol solvate – hydrate of catechin.

Direct atomic structure determination of epitaxially grown films:Gd2O3on GaAs(100)

2002 ◽  
Vol 66 (20) ◽  
Author(s):  
M. Sowwan ◽  
Y. Yacoby ◽  
J. Pitney ◽  
R. MacHarrie ◽  
M. Hong ◽  
...  
Keyword(s):  
Structure Determination ◽  
Atomic Structure
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