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Substituent and transition metal effects on halogen bonding: CSD search and theoretical study
Computational and Theoretical Chemistry, 2014Abstract According to our survey of the Cambridge Structural Database (CSD), a large number of X-ray crystal structures containing C–X⋯NCC/C–X⋯NCM halogen bonds were extracted. In this work, DFT/M06 calculations have been carried out to investigate the influence of substituents and transition metals on halogen bonding.
Yunxiang Lu, Honglai Liu
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Interplay between halogen bonds and π–π stacking interactions: CSD search and theoretical study
Physical Chemistry Chemical Physics, 2012According to our survey of the Cambridge Structural Database (CSD), a great number of crystal structures, in which halogen bonds and aromatic stacking interactions are present and play an important role in crystal packing, have been extracted. In this work, ab initio calculations at the MP2 level of theory were performed to investigate the mutual ...
Yunxiang Lu, Xiang Zhu, Honglai Liu
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Weak energetic effects between X–π and X–N halogen bonds: CSD search and theoretical study
Chemical Physics Letters, 2013Abstract MP2 and M05-2x calculations have been carried out to investigate the interplay between X–π and X–N halogen bonds. Weak cooperative or diminutive effects are observed in the complexes where the two interactions coexist. For comparison, the mutual influence between H–π interactions and halogen bonds was also examined and the same energetic ...
Yunxiang Lu +2 more
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Verification of search process in CSD coefficient FIR filter design
2016 International Symposium on Intelligent Signal Processing and Communication Systems (ISPACS), 2016In this research, several design methods of FIR (Finite Impulse Response) filters with CSD (Canonic Signed Digit) coefficient are compared to investigate a search process of each method. The design problem is formulated as a 1, 0, −1 combinatorial optimization problem.
Tomohiro Sasahara, Kenji Suyama
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Search process in metaheuristics for CSD coefficient FIR filter design
2016 Asia-Pacific Signal and Information Processing Association Annual Summit and Conference (APSIPA), 2016In this paper, several design methods of CSD (Canonic Signed Digit) coefficient FIR (Finite Impulse Response) filters are compared to investigate a search process of each method. The design problem is formulated as a combinatorial optimization problem.
Tomohiro Sasahara, Kenji Suyama
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GRX: a program to search the CSD for functional group exchanges
Journal of Applied Crystallography, 2005In order to establish the effect of exchanging one functional group by another on the crystal structure, one would like to be able to search the Cambridge Structural Database for all pairs of crystal structures where this substitution has been made. A program calledGRX(group exchange) was written for that purpose.
Jacco van de Streek, Sam Motherwell
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Engineering Solutions for the Next Millennium. 1999 IEEE Canadian Conference on Electrical and Computer Engineering (Cat. No.99TH8411), 2003
This paper is concerned with the development of a technique for the optimization of digital filters over the canonical signed-digit (CSD) coefficient space. Although based on an existing local search algorithm, the proposed optimization technique does not make any recourse to the concept of an optimal scale factor.
X. Xu, B. Nowrouzian
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This paper is concerned with the development of a technique for the optimization of digital filters over the canonical signed-digit (CSD) coefficient space. Although based on an existing local search algorithm, the proposed optimization technique does not make any recourse to the concept of an optimal scale factor.
X. Xu, B. Nowrouzian
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Halogen Bond Involving Hypervalent Halogen: CSD Search and Theoretical Study
The Journal of Physical Chemistry A, 2011The Cambridge Structure Database search shows that there are over seventy crystal structures containing halogen bonds in which hypervalent halogens, not monovalent halogens as usual, behave as acceptors of electron density. The nature of the halogen bond involving hypervalent halogen has been investigated by using several theoretical methods with ...
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1993
Similarity searching in chemical databases depends crucially upon the chosen molecular attribute sets. The current 2-D implementation in the Cambridge Structural Database System uses substructural bit screens as attributes. These contain chemical information at a restricted connectivity level around each atom or bond; the only larger pattern units ...
Eleanor M. Mitchell +3 more
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Similarity searching in chemical databases depends crucially upon the chosen molecular attribute sets. The current 2-D implementation in the Cambridge Structural Database System uses substructural bit screens as attributes. These contain chemical information at a restricted connectivity level around each atom or bond; the only larger pattern units ...
Eleanor M. Mitchell +3 more
openaire +1 more source