Modeling molecular interactions in water: From pairwise to many-body potential energy functions
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …
number of molecular models have been proposed since then to elucidate the unique …
Spectroscopic snapshots of the proton-transfer mechanism in water
CT Wolke, JA Fournier, LC Dzugan, MR Fagiani… - Science, 2016 - science.org
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 …
sequence of proton transfers along a hydrogen-bonded (H-bonded) network. However, the …
Monitoring water clusters “melt” through vibrational spectroscopy
Characterizing structural and phase transformations of water at the molecular level is key to
understanding a variety of multiphase processes ranging from ice nucleation in the …
understanding a variety of multiphase processes ranging from ice nucleation in the …
Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex
A microscopic picture of hydrogen-bond structure and dynamics in ion hydration shells
remains elusive. Small ion–dihydrate molecular complexes are ideal systems with which to …
remains elusive. Small ion–dihydrate molecular complexes are ideal systems with which to …
i-TTM model for ab initio-based ion–water interaction potentials. 1. Halide–water potential energy functions
New potential energy functions (i-TTM) describing the interactions between halide ions and
water molecules are reported. The i-TTM potentials are derived from fits to electronic …
water molecules are reported. The i-TTM potentials are derived from fits to electronic …
Probing the conformational landscape and thermochemistry of DNA dinucleotide anions via helium nanodroplet infrared action spectroscopy
Isolation of biomolecules in vacuum facilitates characterization of the intramolecular
interactions that determine three-dimensional structure, but experimental quantification of …
interactions that determine three-dimensional structure, but experimental quantification of …
Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and …
CH Duong, O Gorlova, N Yang… - The journal of …, 2017 - ACS Publications
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 …
details of the potential energy surface (PES) and vibrational dynamics governing excess …
Isolation of site-specific anharmonicities of individual water molecules in the I−·(H2O) 2 complex using tag-free, isotopomer selective IR-IR double resonance
N Yang, CH Duong, PJ Kelleher, MA Johnson… - Chemical Physics …, 2017 - Elsevier
We reveal the microscopic mechanics of iodide ion microhydration by recording the
isotopomer-selective vibrational spectra of the I−·(H 2 O)·(D 2 O), I−·(HOD)·(D 2 O), and …
isotopomer-selective vibrational spectra of the I−·(H 2 O)·(D 2 O), I−·(HOD)·(D 2 O), and …
Specific ion effects on hydrogen-bond rearrangements in the halide–dihydrate complexes
Small aqueous ionic clusters represent ideal systems to investigate the microscopic
hydrogen-bonding structure and dynamics in ion hydration shells. In this context, halide …
hydrogen-bonding structure and dynamics in ion hydration shells. In this context, halide …
[HTML][HTML] Infrared signatures of isomer selectivity and symmetry breaking in the Cs+ (H2O) 3 complex using many-body potential energy functions
A quantitative description of the interactions between ions and water is key to characterizing
the role played by ions in mediating fundamental processes that take place in aqueous …
the role played by ions in mediating fundamental processes that take place in aqueous …