Recent advances in quantum fragmentation approaches to complex molecular and condensed‐phase systems
J Liu, X He - Wiley Interdisciplinary Reviews: Computational …, 2023 - Wiley Online Library
Quantum mechanical (QM) calculations are critical in quantitatively understanding the
relationship between the structure and physicochemical properties of various chemical …
relationship between the structure and physicochemical properties of various chemical …
Demystifying the diffuse vibrational spectrum of aqueous protons through cold cluster spectroscopy
HJ Zeng, MA Johnson - Annual Review of Physical Chemistry, 2021 - annualreviews.org
The ease with which the pH is routinely determined for aqueous solutions masks the fact that
the cationic product of Arrhenius acid dissolution, the hydrated proton, or H+ (aq), is a …
the cationic product of Arrhenius acid dissolution, the hydrated proton, or H+ (aq), is a …
[HTML][HTML] Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21
The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …
long sought after for understanding the microscopic behavior of the proton in water with gas …
[HTML][HTML] How many water molecules are needed to solvate one?
Many efforts undertaken to study the solvation process have led to general theories that may
describe mean properties, but are unable to provide a detailed understanding at the …
describe mean properties, but are unable to provide a detailed understanding at the …
The new IR and THz FEL facility at the Fritz Haber Institute in Berlin
W Schöllkopf, S Gewinner, H Junkes… - Advances in X-ray …, 2015 - spiedigitallibrary.org
A mid-infrared oscillator FEL has been commissioned at the Fritz Haber Institute. The
accelerator consists of a thermionic gridded gun, a subharmonic buncher, and two S-band …
accelerator consists of a thermionic gridded gun, a subharmonic buncher, and two S-band …
Snapshots of proton accommodation at a microscopic water surface: Understanding the vibrational spectral signatures of the charge defect in cryogenically cooled H+ …
JA Fournier, CT Wolke, MA Johnson… - The Journal of …, 2015 - ACS Publications
We review the role that gas-phase, size-selected protonated water clusters, H+ (H2O) n,
have played in unraveling the microscopic mechanics responsible for the spectroscopic …
have played in unraveling the microscopic mechanics responsible for the spectroscopic …
Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer
B Zhang, Y Yu, YY Zhang, S Jiang… - Proceedings of the …, 2020 - National Acad Sciences
Infrared spectroscopic study of neutral water clusters is crucial to understanding of the
hydrogen-bonding networks in liquid water and ice. Here we report infrared spectra of size …
hydrogen-bonding networks in liquid water and ice. Here we report infrared spectra of size …
Zundeig: The structure of the proton in liquid water from unsupervised learning
S Di Pino, ED Donkor, VM Sánchez… - The Journal of …, 2023 - ACS Publications
The structure of the excess proton in liquid water has been the subject of lively debate on
both experimental and theoretical fronts for the last century. Fluctuations of the proton are …
both experimental and theoretical fronts for the last century. Fluctuations of the proton are …
Deconstructing water's diffuse OH stretching vibrational spectrum with cold clusters
N Yang, CH Duong, PJ Kelleher, AB McCoy… - Science, 2019 - science.org
The diffuse vibrational envelope displayed by water precludes direct observation of how
different hydrogen-bond topologies dictate the spectral response of individual hydroxy group …
different hydrogen-bond topologies dictate the spectral response of individual hydroxy group …
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 …