Difference between revisions of "Textbook module"
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==Functions== | ==Functions== | ||
| + | ;[[brokensymm.m]] | ||
| + | :Exchange coupling estimation from a pair of DFT logs using Yamaguchi equation. | ||
| + | |||
;[[levelpop.m]] | ;[[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]] | ;[[rlx_csa.m]] | ||
| Line 13: | Line 16: | ||
;[[rlx_dd_csa.m]] | ;[[rlx_dd_csa.m]] | ||
:Redfield theory expressions for CSA-DD-CSA rates relevant to TROSY effect. | :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]] | ;[[rlx_dip.m]] | ||
:Redfield theory expressions for dipolar relaxation and cross-relaxation rates. | :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]] | ;[[r1csa2tauc.m]] | ||
| − | : | + | :Rotational correlation time estimate for CSA dominated longitudinal relaxation. |
;[[r2csa2tauc.m]] | ;[[r2csa2tauc.m]] | ||
| − | : | + | :Rotational correlation time estimate for CSA dominated transverse relaxation. |
;[[quad_shift.m]] | ;[[quad_shift.m]] | ||
| − | : | + | :Second order shift due to strong quadrupolar interaction. |
| + | |||
| + | ''Version 2.7, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 09:14, 30 August 2026
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
