Isotope Effects in the Zundel–Eigen Isomerization of H+(H2O)6

Observation of Slow Eigen-Zundel Interconversion in H+(H2O)6 Clusters upon Isomer-Selective Vibrational Excitation and Buffer Gas Cooling in a Cryogenic Ion Trap

(2023) Thien Khuu et al.   Journal of the American Society for Mass Spectrometry

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

(2022) Ryan J. DiRisio et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

How to VPT2: Accurate and Intuitive Simulations of CH Stretching Infrared Spectra Using VPT2+K with Large Effective Hamiltonian Resonance Treatments

(2021) Peter R. Franke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)

(2021) Qin Yang et al.   Frontiers in Astronomy and Space Sciences

Diffusion Monte Carlo Studies on the Detection of Structural Changes in the Water Hexamer Upon Isotopic Substitution

(2020) Victor Guang Ming Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds

(2019) Chinh H. Duong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Electronic Structure Calculations for H3O+(H2O)n, n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction

(2018) Joseph P. Heindel et al.   Journal of Chemical Theory and Computation

Communication: VSCF/VCI vibrational spectroscopy of H7 O 3 + and H9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces

(2017) Qi Yu et al.   JOURNAL OF CHEMICAL PHYSICS

Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

(2016) Joel D. Mallory et al.   JOURNAL OF CHEMICAL PHYSICS

Spying on the neighbors' pool

(2016) S. S. Xantheas   SCIENCE

Spectroscopic snapshots of the proton-transfer mechanism in water

(2016) C. T. Wolke et al.   SCIENCE

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H+(H2O)n=2–28 Clusters

(2015) Joseph A. Fournier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

(2015) M. Thamer et al.   SCIENCE

Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster

(2014) J. A. Fournier et al.   SCIENCE

Infrared spectroscopic studies on hydrogen-bonded water networks in gas phase clusters

(2013) Asuka Fujii et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer

(2013) Nadja Heine et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vibrational manifestations of strong non-Condon effects in the H3O+·X3 (X = Ar, N2, CH4, H2O) complexes: A possible explanation for the intensity in the “association band” in the vibrational spectrum of water

(2012) Anne B. McCoy et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

Structural Origin of the Antimagic Number in Protonated Water Clusters H+(H2O)n: Spectroscopic Observation of the “Missing” Water Molecule in the Outermost Hydration Shell

(2011) Kenta Mizuse et al.   Journal of Physical Chemistry Letters

Computational chemistry: Dances with hydrogen cations

(2009) Sotiris S. Xantheas   NATURE