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Topics - MalcolmHLevitt

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SpinDynamica 2.14.3 has been released.

This version is compatible with Mathematica 11.

Note that the SpinDynamica symbol Duration clashes with the Mathematica 11 symbol of the same name and has been superseded by EventDuration

Download here: https://www.dropbox.com/sh/3ib0qrpl6mxguhu/AAAUs8MyIPdu1kxmorDgM7Apa?dl=0

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Bug reports / Mathematica 11
« on: August 15, 2016, 04:14:49 PM »
The latest release of SpinDynamica (2.14.2) does not yet run under the newly-released Mathematica 11. This is because Wolfram have introduced a new built-in symbol Duration which conflicts with its prior definition under SpinDynamica. A Mathematica11 workaround will be released shortly.

Malcolm

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Examples / 2D spectroscopy
« on: July 28, 2016, 02:05:40 PM »
Although SpinDynamica does not yet contain a fully general routine for 2D spectral simulation, the attached notebook allows the calculation of 2D spectra in some useful special cases. Code of this kind will be included in SpinDynamica itself, in future releases.

As usual the graphics have been stripped out but will be regenerated upon running the notebook.

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Updates and Messages / Add-Ons
« on: March 18, 2016, 03:06:47 PM »
Two add-on packages have been posted on the SpinDynamica website http://www.spindynamica.soton.ac.uk/about/addons/:

SymmetryBasedRecouplingAnalysis is a resurrection of the old routines CandRsymmetries which allows calculation of selection rules and scaling factors for symmetry-based recoupling sequences.

PolarizationOperator is a new symbol which may be used to derive the level of polarization of a single spin or set of spins, from an arbitrary density operator.

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Updates and Messages / SpinDynamica 2.14.2 released
« on: February 07, 2016, 09:50:47 AM »
SpinDynamica 2.14.2 has been released here:
https://www.dropbox.com/sh/6io3s1ub8j4lgoa/AABIK7LT7mZaEb-s4DjvmY1la?dl=0

It includes some important bug fixes.

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Publications / Quantum-rotor-induced polarization
« on: December 20, 2015, 01:07:55 PM »
The paper

S.S. Roy, J.-N. Dumez, G. Stevanato, B. Meier, J.T. Hill-Cousins, R.C.D. Brown, et al., Enhancement of quantum rotor NMR signals by frequency-selective pulses, J. Magn. Reson. 250 (2015) 25–28. doi:10.1016/j.jmr.2014.11.004.

uses SpinDynamica to treat quantum-rotor-induced polarization and predict enhancements generated by frequency-selective pulses.

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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.

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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.

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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.

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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.

11
Updates and Messages / SpinDynamica 2.13.1 released
« on: May 27, 2015, 08:48:36 AM »

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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

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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 ).

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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

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Updates and Messages / SpinDynamica 2.12.1 released
« on: January 28, 2015, 04:48:30 PM »
  • New routine Secularize secularizes operators and superoperators with respect to a general Hamiltonian, with an abbreviated syntax for Zeeman secularization.
  • A Signal object may now be multiplied directly by an complex number, for example to implement phase correction.
  • A new option DigitalFrequencyResolution for Signal1D provides more clarity and flexibility in the handling of time and frequency-domain signals. This is described in the enhanced documentation accompanying this release.
  • Some important bug fixes.
  • extended documentation files now include a section on Signal.

Download here: https://www.dropbox.com/sh/7vbgpq44w8qm3fh/AACayEeEMhTK6qwJWpoCAidxa?dl=0

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