|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM224804529 |
| 003 |
DE-627 |
| 005 |
20250214233506.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231224s2013 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.23234
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n0749.xml
|
| 035 |
|
|
|a (DE-627)NLM224804529
|
| 035 |
|
|
|a (NLM)23386394
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Chilton, Nicholas F
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a PHI
|b a powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes
|
| 264 |
|
1 |
|c 2013
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Completed 02.07.2014
|
| 500 |
|
|
|a Date Revised 09.04.2013
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status MEDLINE
|
| 520 |
|
|
|a Copyright © 2013 Wiley Periodicals, Inc.
|
| 520 |
|
|
|a A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d-block and f-block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well-known program MAGPACK, limited only by available hardware
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Research Support, Non-U.S. Gov't
|
| 650 |
|
7 |
|a Coordination Complexes
|2 NLM
|
| 650 |
|
7 |
|a Polymers
|2 NLM
|
| 650 |
|
7 |
|a Dysprosium
|2 NLM
|
| 650 |
|
7 |
|a 1D4N45714Q
|2 NLM
|
| 650 |
|
7 |
|a Manganese
|2 NLM
|
| 650 |
|
7 |
|a 42Z2K6ZL8P
|2 NLM
|
| 700 |
1 |
|
|a Anderson, Russell P
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Turner, Lincoln D
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Soncini, Alessandro
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Murray, Keith S
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 34(2013), 13 vom: 15. Mai, Seite 1164-75
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:34
|g year:2013
|g number:13
|g day:15
|g month:05
|g pages:1164-75
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.23234
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 34
|j 2013
|e 13
|b 15
|c 05
|h 1164-75
|