Cryogenic ion chemistry and spectroscopy
AB Wolk, CM Leavitt, E Garand… - Accounts of chemical …, 2014 - ACS Publications
The use of mass spectrometry in macromolecular analysis is an incredibly important
technique and has allowed efficient identification of secondary and tertiary protein …
technique and has allowed efficient identification of secondary and tertiary protein …
Performance of M06, M06-2X, and M06-HF density functionals for conformationally flexible anionic clusters: M06 functionals perform better than B3LYP for a model …
We present a comparative assessment of the performance of the M06 suite of density
functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for calculating the …
functionals (M06, M06-2X, and M06-HF) against an MP2 benchmark for calculating the …
Cryogenic methods for the spectroscopy of large, biomolecular ions
TR Rizzo, OV Boyarkin - Gas-Phase IR Spectroscopy and Structure of …, 2015 - Springer
Determining the conformation of biological molecules is key for understanding their function.
The recent combination of mass spectrometry, cryogenic ion traps, and laser spectroscopy is …
The recent combination of mass spectrometry, cryogenic ion traps, and laser spectroscopy is …
Cryogenic ion trap vibrational spectroscopy of hydrogen-bonded clusters relevant to atmospheric chemistry
Recent advances in the gas phase vibrational spectroscopy of mass-selected ions are
described, highlighting experiments on hydrogen-bonded (HBed) clusters relevant to …
described, highlighting experiments on hydrogen-bonded (HBed) clusters relevant to …
Identification of active sites and structural characterization of reactive ionic intermediates by cryogenic ion trap vibrational spectroscopy
Cryogenic ion trap vibrational spectroscopy paired with quantum chemistry currently
represents the most generally applicable approach for the structural investigation of …
represents the most generally applicable approach for the structural investigation of …
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 …
Separation and identification of glycan anomers using ultrahigh-resolution ion-mobility spectrometry and cryogenic ion spectroscopy
The analysis of carbohydrates, or glycans, is challenging for established structure-sensitive
gas-phase methods. The multitude of possible stereo-, regio-, and structural isomers makes …
gas-phase methods. The multitude of possible stereo-, regio-, and structural isomers makes …
Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer
The properties of hydrogen ions in aqueous solution are governed by the ability of water to
incorporate ions in a dynamical hydrogen bond network, characterized by a structural …
incorporate ions in a dynamical hydrogen bond network, characterized by a structural …
[HTML][HTML] A dual cryogenic ion trap spectrometer for the formation and characterization of solvated ionic clusters
A new experimental approach is presented in which two separate cryogenic ion traps are
used to reproducibly form weakly bound solvent clusters around electrosprayed ions and …
used to reproducibly form weakly bound solvent clusters around electrosprayed ions and …
Accelerating anharmonic spectroscopy simulations via local-mode, multilevel methods
AA Zhanserkeev, EL Yang… - Journal of Chemical Theory …, 2023 - ACS Publications
Ab initio computer simulations of anharmonic vibrational spectra provide nuanced insight
into the vibrational behavior of molecules and complexes. The computational bottleneck in …
into the vibrational behavior of molecules and complexes. The computational bottleneck in …