Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - MalcolmHLevitt

Pages: 1 [2] 3 4 ... 7
16
Publications / Long-lived states in 4-spin systems
« on: December 20, 2015, 01:05:48 PM »
The paper

G. Stevanato, S. Singha Roy, J. Hill-Cousins, I. Kuprov, L.J. Brown, R.C.D. Brown, et al., Long-lived nuclear spin states far from magnetic equivalence, Phys. Chem. Chem. Phys. 17 (2015) 5913–5922. doi:10.1039/C4CP05704J.

uses SpinDynamica to analyze long-lived states in 4 spin systems, using the matrix representations of operators in symmetry-adapted bases to pick out the essential features of the spin dynamics.

17
The paper:

P.W. Kuchel, D. Shishmarev, M. Puckeridge, M.H. Levitt, C. Naumann, B.E. Chapman, NMR of 133Cs+ in stretched hydrogels: One-dimensional, z- and NOESY spectra, and probing the ion’s environment in erythrocytes, Journal of Magnetic Resonance. 261 (2015) 110–120. doi:10.1016/j.jmr.2015.10.011.

includes some explicit SpinDynamica code descriptions.

18
Hi Evan, this bug has been fixed in the latest SpinDynamica release 2.14.1
malcolm

19
Hello Riddhiman, this bug has been fixed in the latest release (2.14.1)
malcolm

20
Updates and Messages / SpinDynamica 2.14.1 released
« on: December 20, 2015, 12:47:40 PM »
SpinDynamica 2.14.1 has been released here:
https://www.dropbox.com/sh/r922kdcndxr0xgf/AAAdNEZ4n7Zm0d2QOaimWVH6a?dl=0

Includes bug fixes, enhanced documentation, and speed enhancements.

21
Thanks Evan,
 I'm sorry for taking so long to notice this bug report. I will add it to my list of tasks.

 Unfortunately I now have little time to attend to SpinDynamica.

best wishes
malcolm

22
Thanks Riddhiman,
 apologies for the delay in replying.

 I will add this to my list of tasks.

 Unfortunately I currently have little time to attend to SpinDynamica.

best wishes
malcolm

23
Examples / Re: Product operator calculations
« on: June 05, 2015, 09:31:51 AM »
Hi Jean-Nicolas,
 I have looked at this and while temporary fixes are possible I prefer to do some more major restructuring to avoid the repeated and time-consuming pattern matching loops which are responsible for this slow execution of symbolic code for more than a very small number of spins. I will get round to this but it may take some time. In the meantime please do use the shortcut you found.
 sorry for the delay
malcolm

24
Examples / Product operator calculations
« on: May 28, 2015, 05:34:50 PM »
I get quite a few queries asking how one can do product operator calculations for weakly coupled systems using SpinDynamica. I attach a file showing a few examples, including INADEQUATE in a 2-spin-1/2 system and INEPT in an A3X system.

The file also includes a product operator calculation for spin-3/2. Such calculations are not easy to do by hand.

25
Updates and Messages / SpinDynamica 2.13.1 released
« on: May 27, 2015, 08:48:36 AM »

26
The obscure bug in ProductKet (only evident for spins > 1/2) has been fixed in the release v2.12.2.

I did not get time to introduce options for alternative "built-in" ZeemanBasis ordering. However instructions for setting up a ZeemanBasis with the same ordering as in the SpinDynamics book are given in part 3 of the documentation accompanying 2.12.2.

malcolm

27
Updates and Messages / SpinDynamica 2.12.2
« on: March 05, 2015, 07:54:22 PM »
SpinDynamica 2.12.2 has been released!

download at https://www.dropbox.com/sh/ngbb01l8putblu1/AADuoQr2iz69luTfPNac-PFoa?dl=0

28
Publications / Spin dynamics simulation of electron spin relaxation...
« on: February 07, 2015, 12:17:31 PM »
J. Rantaharju, J. Mareš, J. Vaara, Spin dynamics simulation of electron spin relaxation in Ni(2+)(aq), Journal of Chemical Physics 141, 014109:1-6 (2014), ( http://scitation.aip.org/content/aip/journal/jcp/141/1/10.1063/1.4885050 ).

29
Publications / Theory of long-lived nuclear spin states in methyl groups...
« on: February 07, 2015, 12:08:35 PM »
J.-N. Dumez, P. Håkansson, S. Mamone, B. Meier, G. Stevanato, J. T. Hill-Cousins, S. S. Roy, R. C. D. Brown, G. Pileio and M. H. Levitt, “Theory of long-lived nuclear spin states in methyl groups and quantum-rotor induced polarisation,” J. Chem. Phys. 142, 044506 (2015). http://dx.doi.org/10.1063/1.4906273

An executable SpinDynamica notebook is here: http://www.spindynamica.soton.ac.uk/files/2015/01/methylLLS_v4.nb_.zip

30
Bug reports / Re: More of a question: Ordering of Zeeman product states
« on: February 06, 2015, 09:16:05 PM »
Thanks Andreas, I'll have to look into it properly. I'll attempt to introduce a consistent ordering of the ZeemanBasis in the next version.
Malcolm

Pages: 1 [2] 3 4 ... 7