The Grotthuss mechanism explains the anomalously high proton mobility in water as a
sequence of proton transfers along a hydrogen-bonded (H-bonded) network. However, the …

Over the last decade, the spectroscopy of cryogenically cold ions isolated in the gas phase
has been developed as a new tool for structural elucidations of biological molecules …

Abstract Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining
the ground state energy and wave function of molecules, ions, and molecular clusters. The …

The stability and distributions of small water clusters generated in a supersonic beam
expansion are interrogated by tunable vacuum ultraviolet (VUV) radiation generated at a …

Vibrational spectroscopy of the protonated water trimer provides a stringent constraint on the
details of the potential energy surface (PES) and vibrational dynamics governing excess …

This work presents a general framework for deriving exact and approximate Newton self-
consistent field (SCF) orbital optimization algorithms by leveraging concepts borrowed from …

We report an IR-IR double resonance study of the structural landscape present in the Na+
(glucose) complex. Our experimental approach involves minimal modifications to a typical IR …

We report experimental vibrational action spectra (210–2200 cm–1) and calculated IR
spectra, using recent ab initio potential energy and dipole moment surfaces, of H7O3+ and …

We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-
conquer semiclassical initial value representation of the quantum propagator, as a first step …

We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …