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QSim, a program for NMR simulations
KTH, Tidigare Institutioner (före 2005), Bioteknologi.
2004 (engelsk)Inngår i: Journal of Biomolecular NMR, ISSN 0925-2738, E-ISSN 1573-5001, Vol. 30, nr 1, s. 71-80Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

We present QSim, a program for simulation of NMR experiments. Pulse sequences are implemented and analyzed in QSim using a mouse driven interface. QSim can handle almost any modern NMR experiment, using multiple channels, shaped pulses, mixing, decoupling, phase-cycling and pulsed field gradients. Any number of spins with any spin quantum number can, in theory, be used in simulations. Relaxation is accounted for during all steps of pulse sequences and relaxation interference effects are supported. Chemical kinetics between any numbers of states can be simulated. Both classical and quantum mechanical calculations can be performed. The result of a simulation can be presented either as magnetization as a function of time or as a processed spectrum.

sted, utgiver, år, opplag, sider
2004. Vol. 30, nr 1, s. 71-80
Emneord [en]
chemical exchange NMR, effective Liouvillian, hermitian operator basis, homogeneous master equation, NMR simulations, stochastic Liouvillian, superoperator algebra
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-40951DOI: 10.1023/B:JNMR.0000042962.00088.f4ISI: 000224099800007PubMedID: 15452436Scopus ID: 2-s2.0-4644275783OAI: oai:DiVA.org:kth-40951DiVA, id: diva2:443124
Merknad
QC 20110923Tilgjengelig fra: 2011-09-23 Laget: 2011-09-23 Sist oppdatert: 2022-06-24bibliografisk kontrollert

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