Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …

An overview of relativistic theoretical methods to calculate NMR parameters (nuclear
magnetic shielding and indirect spin–spin coupling) of molecules with heavy nuclei is …

Pt chemical shifts were calculated from two‐component relativistic density functional theory
(DFT). The shielding tensors were analyzed by using a recently developed method to …

A wide range of density functionals from all rungs of Jacob's ladder have been evaluated
systematically for a set of experimental 3d transition-metal NMR shifts of 70 complexes …

The first‐principles computation of nuclear magnetic resonance parameters, in particular
chemical shift and spin–spin coupling tensors, is reviewed. After a brief nontechnical …

We have applied computational protocols based on DFT and molecular dynamics
simulations to the prediction of the alkyl 1H and 13C chemical shifts of α-d-glucose in water …

Resonance Spectroscopy Page 1 Nuclear Magnetic Resonance Spectroscopy An Introduction
to Principles, Applications, and Experimental Methods Joseph B. Lambert Trinity University …

Ab initio molecular dynamics (AIMD) sampling followed by relativistic density functional
theory (DFT) 199Hg NMR calculations were performed for Hg organometallic complexes in …

The solvation of the Ag+ ion in the 1-butyl-3-methylimidazolium tetrafluoroborate ([C 4
mim][BF 4]) ionic liquid (IL) has been studied by means of experimental and theoretical …