Textbook module

This is a collection of textbook formulas.

Functions

brokensymm.m

Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation.

levelpop.m

Energy levels and their populations for a single spin

r1n_dnp.m

A simple model for nuclear longitudinal relaxation rate due to the presence of an unpaired electron in cryogenic DNP settings.

rlx_csa.m

Redfield rates for CSA relaxation.

rlx_dd_csa.m

Redfield theory expressions for CSA-DD-CSA rates relevant to TROSY effect.

trosy_eff.m

TROSY efficiency in a two-spin system.

rlx_dip.m

Redfield theory expressions for dipolar relaxation and cross-relaxation rates.

rlx_hfc.m

Redfield theory expressions for hyperfine relaxation and cross-relaxation rates.

rlx_nqi.m

Redfield rates for quadrupolar relaxation

rlx_sbm.m

Solomon-Bloembergen-Morgan nuclear relaxation rates due to a paramagnetic centre.

r1csa2tauc.m

Rotational correlation time estimate for CSA dominated longitudinal relaxation.

r2csa2tauc.m

Rotational correlation time estimate for CSA dominated transverse relaxation.

quad_shift.m

Second order shift due to strong quadrupolar interaction.

Version 2.7, authors: Ilya Kuprov