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Crystallographic model of an atom and the dimension of real Euclidean space in Mendeleev's Table

T.F. Veremeichik
2008 Acta Crystallographica Section A Foundations of Crystallography  
2 1 reflections observed for T ≤ 230 K.  ...  In this way they can be used to construct a generalised framework for symmetry changes in the crystalline solids.  ...  physical basis for the description and understanding of many characteristics in the solid state.  ... 
doi:10.1107/s010876730808015x fatcat:oip4jz2il5er3opcyerxfp32c4

Application of corepresentations to magnetic structures and displacive crystallographic transitions

A.S. Wills, Z. Davies
2008 Acta Crystallographica Section A Foundations of Crystallography  
2 1 reflections observed for T ≤ 230 K.  ...  In this way they can be used to construct a generalised framework for symmetry changes in the crystalline solids.  ...  physical basis for the description and understanding of many characteristics in the solid state.  ... 
doi:10.1107/s0108767308080148 fatcat:azdvcxopwjcghneququjpu7r24

CGM: A Geometry Interface for Mesh Generation, Analysis and Other Applications

T. J. Tautges
2001 Engineering with Computers  
A modelerindependent interface to geometry bridges these differences, allowing applications to be developed in a true modeler-independent manner.  ...  CGM is also being used as the foundation for parallel mesh generation, and is being used for geometry support in several advanced finite element analysis codes.  ...  The procedure for initializing the CGM topology model given a solid model is as follows. First, one GE is constructed for each topological entity in the solid model.  ... 
doi:10.1007/pl00013387 fatcat:eevamni7yzdrbiz7yjnv5e5ny4

Genarris 2.0: A Random Structure Generator for Molecular Crystals [article]

Rithwik Tom, Timothy Rose, Imanuel Bier, Harriet O'Brien, Alvaro Vazquez-Mayagoitia, Noa Marom
2019 arXiv   pre-print
For all polymorphs, the final pool either contained the experimental structure, or structures with similar lattice parameters, symmetry, and packing motifs.  ...  A new method for estimating the unit cell volume based on the single molecule structure has been developed using a machine-learned model trained on experimental structures.  ...  FHI-aims is compiled as a shared library and made an importable Python library through the standard f2py function.  ... 
arXiv:1909.10629v1 fatcat:e2kvvqyllzdzlorfjbwhm4vesq

Magnetic ordering in Dy1−xCaxBaCo2O5.5forx= 0.0 and 0.1

J.-E. Jørgensen
2008 Acta Crystallographica Section A Foundations of Crystallography  
This variety of the motions of {Cu2I2} frameworks will be concerned with the geometry of the frame at the ground state and solid-state luminescent properties.  ...  (1)Å).  ...  In this way they can be used to construct a generalised framework for symmetry changes in the crystalline solids.  ... 
doi:10.1107/s0108767308080173 fatcat:23c3qhobfjfnxjpta47duaxoem

Intermolecular Interactions in Functional Crystalline Materials: From Data to Knowledge

Anna V. Vologzhanina
2019 Crystals  
, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed.  ...  The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical  ...  Acknowledgments: The author is grateful to A. A. Korlyukov for fruitful discussion of the text. Conflicts of Interest: The author declares no conflict of interest. Crystals 2019, 9, 478  ... 
doi:10.3390/cryst9090478 fatcat:ums262nlvnd4rigjvhbjtrxxxm

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data

Miri Zilka, Dmytro V. Dudenko, Colan E. Hughes, P. Andrew Williams, Simone Sturniolo, W. Trent Franks, Chris J. Pickard, Jonathan R. Yates, Kenneth D. M. Harris, Steven P. Brown
2017 Physical Chemistry, Chemical Physics - PCCP  
The AIRSS method generates crystal structures for m-aminobenzoic acid; comparison is made to experimental powder X-ray diffraction and MAS NMR.  ...  Acknowledgements We are grateful to EPSRC for financial support under EPSRC awards EP/J010510/1 and EP/M022501/1 (Collaborative Computational  ...  following precise geometry optimization) and powder XRD data recorded experimentally for known solid forms.  ... 
doi:10.1039/c7cp04186a pmid:28944393 pmcid:PMC5779078 fatcat:csfhk66a5fctdbl3jtvvmbdhsm

A scalable H-matrix approach for the solution of boundary integral equations on multi-GPU clusters [article]

Helmut Harbrecht, Peter Zaspel
2018 arXiv   pre-print
Using a model GPU implementation of a boundary element method (BEM) solver, we are able to achieve more than 67 percent relative parallel speed-up going from 128 to 1024 GPUs for a model geometry test  ...  case with 1.5 million unknowns and a real-world geometry test case with almost 1.2 million unknowns.  ...  This holds for the model geometry of a unit cube and for the very complex gearwheel geometry.  ... 
arXiv:1806.11558v1 fatcat:dtn556nsrfe3hflgr7bygngfha

Database research in crystal engineering

Ashwini Nangia
2002 CrysteEngComm  
The approach geometry of hydrogen bond donors to various functional groups derived from small-molecule crystal structures is used as a model in structure-based drug design and pharmacophore mapping.  ...  The twin phenomena of polymorphism and pseudopolymorphism have been studied by extracting information on molecular conformations and solvent inclusion from the database.  ...  Acknowledgements The author thanks the Department of Science and Technology, Government of India, for research funding (Project No. SP/S1/ G-29/98).  ... 
doi:10.1039/b201206e fatcat:jd7vkfx7bfeivpiilk7iyrngbi

Some Thoughts on the Existence of a Generic Building Object [chapter]

James A. Turner
1997 CAAD futures 1997  
The GARM gives a detailed model of geometry representation which include 3D wireframe, surfaces, and solids, CSG and boundary representations, and 2D drawings.  ...  .): "EDM represents both the solid constructed portion of a building and also its spatial form, in a manner allowing (both) to be manipulated and analyzed, while maintaining consistency between the two  ... 
doi:10.1007/978-94-011-5576-2_40 fatcat:yh4hwjy3bjgizb6ied6tzu42em

Raytracing Render Switcher with Embree

Sato Rion, Cohen Michael
2021 SHS Web of Conferences  
We explain fundamental theory of PBR first, and present overview of a library for PBR, Embree, developed by Intel, as a way of rendering-switchable implementation.  ...  We introduce a way of implementing physically-based renderers that can switch rendering methods with a raytracing library.  ...  Geometry Initialization Geometry is an Embree object corresponding to a "3D model instance". Geometry's data buffers in memory is allocated when constructing its instance.  ... 
doi:10.1051/shsconf/202110204015 doaj:d57b5c31ecae4893976cae8e5ca76e7a fatcat:juu3dp2pnjff5fnnoaluwtgjs4

An embedded modeling language approach to interactive 3D and multimedia animation

C. Elliott
1999 IEEE Transactions on Software Engineering  
for modeled animation.  ...  ., shapes, appearance and behavior-but rather how to get a computer to present the content. For instance, behaviors like motion and growth are generally gradual, continuous phenomena.  ...  Sigbjorn Finne helped with the implementation during a summer research internship and since. Alastair Reid made many implementation improvements.  ... 
doi:10.1109/32.798320 fatcat:2nrlyq4bc5bsnpbwivaachghlm


2001 International journal of computational geometry and applications  
The work is presented within the framework of the GeomLib project, aimed at developing an easy to use, reliable, open library of robust and e cient geometric algorithms.  ...  The goal of this paper is to prove the applicability of some advanced software design concepts to geometric computing through a vertical case study.  ...  Acknowledgments We w ould like to thank Franco Preparata and Mike Goodrich for their encouragement and support, Jim Baker for his collaboration in writing a preliminary version of this paper, Natasha Gelfand  ... 
doi:10.1142/s0218195901000390 fatcat:bpb6wyvko5ey7fayv7xbzkoh2m

Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

Luca Iuzzolino, Patrick McCabe, Sarah L. Price, Jan Gerit Brandenburg
2018 Faraday discussions  
Periodic DFTB3-D3 calculations allow the refinement of molecular conformations within crystal structures and estimates of phonons for flexible pharmaceutical molecules.  ...  Acknowledgements We thank the CCDC for organising the Blind Tests of CSP and for partial financial support of L.I. along with the M3S Centre for Doctoral Training (EPSRC GRANT EP/G036675/1).  ...  We also thank Profs Pantelides and Adjiman (Imperial College) for the use of CrystalPredictor and CrystalOptimizer.  ... 
doi:10.1039/c8fd00010g pmid:30035288 fatcat:d2mg37ilhrcenb4dhj4nd322k4

Regularized SCAN functional [article]

Albert P. Bartók, Jonathan R. Yates
2019 arXiv   pre-print
ACKNOWLEDGMENTS We would like to thank Chris Pickard, Philip Hasnip and Dominik Jochym for useful discussions.  ...  Both authors acknowledge support from the Collaborative Com-putational Project for NMR Crystallography (CCP-NC) and UKCP Consortium, both funded by the Engineering and Physical Sciences Research Council  ...  Our motivation for this current work was to generate a library of SCAN ultrasoft pseudopotentials for the entire periodic table, based on our previous work 17 .  ... 
arXiv:1903.01007v1 fatcat:y4isoiudafffzaqqedto3k6a2u
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