NOTICE

Primary developers:
Adam Philips
Jochen Autschbach

Publications utilizing this code:

Philips, A.; Marchenko, A.; Truflandier, L. A.; Autschbach, J. Quadrupolar NMR relaxation
from ab-initio molecular dynamics: Improved sampling and cluster models vs.
periodic calculations. J. Chem. Theory Comput. 2017, 13, 4397–4409.
DOI: 10.1021/acs.jctc.7b00584

Marchenko, A.; Truflandier, L. A.; Autschbach, J. Uranyl carbonate complexes in aqueous 
solution and their ligand NMR chemical shifts and 17O quadrupolar relaxation studied by 
ab initio molecular dynamics. Inorg. Chem. 2017, 56, 7384-7396. DOI: 10.1021/acs.inorgchem.7b00396

Philips, A.; Marchenko, A.; Ducati, L. C.; Autschbach, J. Quadrupolar 14N NMR Relaxation
from Force-Field and Ab-Initio Molecular Dynamics in Different Solvents. J. Chem.
Theory Comput. 2019, 15, 509–519. DOI: 10.1021/acs.jctc.8b00807

Abella, L.; Philips, A.; Autschbach, J. The sodium anion is strongly perturbed in the condensed
phase even though it appears like a free ion in NMR experiments. J. Phys. Chem.
Lett. 2020, 11, 843–850. DOI: 10.1021/acs.jpclett.9b03432

Philips, A.; Autschbach, J. Quadrupolar NMR Relaxation of Aqueous 127I–, 131Xe, and 133Cs+: A 
First-Principles Approach from Dynamics to Properties. J. Chem. Theory Comput. 2020, 16, 5835-5844.
DOI: 10.1021/acs.jctc.0c00581

Cited Literature:

Badu, S.; Truflandier, L. A.; Autschbach, J., ‘Quadrupolar NMR Spin Relaxation Calculated
Using Ab-initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution’,
J. Chem. Theory Comput. 2013, 9, 4074–4086.

Cowan, B., Nuclear Magnetic Resonance and Relaxation, Cambridge University Press,
Cambridge, UK, 2005.

Spiess, H. W., ‘Rotation of Molecules and Nuclear Spin Relaxation’, in
P. Diehl, R. K. E. Fluck (editor), ‘NMR Basic Principles and Progress’, Vol. 15,
Springer, Berlin, 1978, 55–214.

Bloembergen, N.; Purcell, E.; Pound, R., ‘Relaxation effects in nuclear magnetic resonance
absorption’, Phys. Rev. 1948, 73, 679–715.

Redfield, A. G., ‘On the Theory of Relaxation Processes’, IBM J. Res. Develop. 1957, 1,
19–31.