Theory and computation of nuclear magnetic resonance parameters
Literature Information
Juha Vaara
The art of quantum chemical electronic structure calculation has over the last 15 years reached a point where systematic computational studies of magnetic response properties have become a routine procedure for molecular systems. One of their most prominent areas of application are the spectral parameters of nuclear magnetic resonance (NMR) spectroscopy, due to the immense importance of this experimental method in many scientific disciplines. This article attempts to give an overview on the theory and state-of-the-art of the practical computations in the field, in terms of the size of systems that can be treated, the accuracy that can be expected, and the various factors that would influence the agreement of even the most accurate imaginable electronic structure calculation with experiment. These factors include relativistic effects, thermal effects, as well as solvation/environmental influences, where my group has been active. The dependence of the NMR spectra on external magnetic and optical fields is also briefly touched on.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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