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Physical Chemistry Chemical Physics : PCCP|October 4, 2025
The nuclear magneto-electric response of a chiral molecule <i>via</i> molecular dynamics in a time-dependent electric fieldMateusz A Słowiński, Juha Vaara, Piotr Garbacz
Journal of Chemical Theory and Computation|June 22, 2017
Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal SystemsSyed Awais Rouf, Jiří Mareš, Juha Vaara
Biochimica Et Biophysica Acta|May 9, 1990
Partitioning of hydrophobic probes into lipopolysaccharide bilayersM Vaara, W Z Plachy, H Nikaido
The Journal of Chemical Physics|July 23, 2004
Relativistic spin-orbit effects on hyperfine coupling tensors by density-functional theoryAlexei V Arbuznikov, Juha Vaara, Martin Kaupp
Journal of Chemical Theory and Computation|November 18, 2015
Magnetic couplings in the chemical shift of paramagnetic NMRJuha Vaara, Syed Awais Rouf, Jiří Mareš
Journal of Chemical Theory and Computation|November 18, 2015
¹H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles StudySyed Awais Rouf, Jiří Mareš, Juha Vaara
Physical Chemistry Chemical Physics : PCCP|August 29, 2025
First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: a case for novel density functionals beyond the zero-sum gameAri Pyykkönen, Artur Wodyński, Martin Kaupp, et al.
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