Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra.
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[1] Mark A. Johnson,et al. 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, The journal of physical chemistry. A.
[2] Heon Kang,et al. Effect of Electric Field on Condensed-Phase Molecular Systems. II. Stark Effect on the Hydroxyl Stretch Vibration of Ice , 2015 .
[3] Mark A. Johnson,et al. Persistence of dual free internal rotation in NH4(+)(H2O)·Hen=0-3 ion-molecule complexes: expanding the case for quantum delocalization in He tagging. , 2015, The journal of physical chemistry. A.
[4] S. Boxer,et al. Measuring electric fields and noncovalent interactions using the vibrational stark effect. , 2015, Accounts of chemical research.
[5] Mark A. Johnson,et al. Thermodynamics of water dimer dissociation in the primary hydration shell of the iodide ion with temperature-dependent vibrational predissociation spectroscopy. , 2015, The journal of physical chemistry. A.
[6] Mark A. Johnson,et al. Site-specific vibrational spectral signatures of water molecules in the magic H3O+(H2O)20 and Cs+(H2O)20 clusters , 2014, Proceedings of the National Academy of Sciences.
[7] Bernhard Sellner,et al. A matter of quantum voltages. , 2014, The Journal of chemical physics.
[8] M. Klein,et al. Structure of water at charged interfaces: a molecular dynamics study. , 2014, Langmuir : the ACS journal of surfaces and colloids.
[9] Mark A. Johnson,et al. Microhydration of contact ion pairs in M(2+)OH(-)(H2O)(n=1-5) (M = Mg, Ca) clusters: spectral manifestations of a mobile proton defect in the first hydration shell. , 2014, The journal of physical chemistry. A.
[10] Mark A. Johnson,et al. Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster , 2014, Science.
[11] C. van der Linde,et al. Insights into gas-phase structural conformers of hydrated rubidium and cesium cations, M(+)(H2O)(n)Ar (M = Rb, Cs; n = 3-5), using infrared photodissociation spectroscopy. , 2014, The journal of physical chemistry. A.
[12] Mark A. Johnson,et al. Cryogenic ion chemistry and spectroscopy. , 2014, Accounts of chemical research.
[13] S. Xantheas,et al. Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory. , 2013, The Journal of chemical physics.
[14] M. Valiev,et al. Charge and electric field fluctuations in aqueous NaCl electrolytes. , 2013, The journal of physical chemistry. B.
[15] S. Xantheas,et al. Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates. , 2013, The journal of physical chemistry. A.
[16] E. Uggerud,et al. Proton mobility and stability of water clusters containing alkali metal ions , 2012 .
[17] M. Beyer,et al. Reactions of M(+)(H2O)n, n < 40, M = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, with D2O reveal water activation in Mn(+)(H2O)n. , 2012, The journal of physical chemistry. A.
[18] Sotiris S. Xantheas,et al. Low‐lying energy isomers and global minima of aqueous nanoclusters: Structures and spectroscopic features of the pentagonal dodecahedron (H2O)20 and (H3O)+(H2O)20 , 2012 .
[19] Mark A. Johnson,et al. 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, Physical chemistry chemical physics : PCCP.
[20] M. Cho,et al. Vibrational spectroscopic determination of local solvent electric field, solute-solvent electrostatic interaction energy, and their fluctuation amplitudes. , 2012, The journal of physical chemistry. A.
[21] E. Borguet,et al. Ultra-broadband sum-frequency vibrational spectrometer of aqueous interfaces based on a non-collinear optical parametric amplifier. , 2012, Optics express.
[22] Scott J. Miller,et al. Vibrational characterization of simple peptides using cryogenic infrared photodissociation of H2-tagged, mass-selected ions. , 2011, Journal of the American Chemical Society.
[23] M. Beyer,et al. The structure of gas-phase [Al·nH2O]+: hydrated monovalent aluminium Al+ (H2O)n or hydride-hydroxide HAlOH+ (H2O)(n-1)? , 2011, Physical chemistry chemical physics : PCCP.
[24] Mark A. Johnson,et al. Vibrational predissociation spectroscopy of the H2-tagged mono- and dicarboxylate anions of dodecanedioic acid , 2011 .
[25] J. Anglada,et al. Anharmonicity and the Eigen-Zundel Dilemma in the IR Spectrum of the Protonated 21 Water Cluster. , 2011, Journal of chemical theory and computation.
[26] E. Uggerud,et al. Isotope exchange in reactions between D2O and size-selected ionic water clusters containing pyridine, H+ (pyridine)m(H2O)n. , 2011, Physical chemistry chemical physics : PCCP.
[27] Tjerk P. Straatsma,et al. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..
[28] Ben M. Elliott,et al. Isolating the spectral signatures of individual sites in water networks using vibrational double-resonance spectroscopy of cluster isotopomers , 2010 .
[29] Mark A. Johnson,et al. How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation , 2010, Science.
[30] Ivan S Ufimtsev,et al. Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions , 2009, Proceedings of the National Academy of Sciences.
[31] M. F. Bush,et al. Hydration of alkaline earth metal dications: effects of metal ion size determined using infrared action spectroscopy. , 2009, Journal of the American Chemical Society.
[32] A. McCoy,et al. IR spectroscopy and theory of Cu+(H2O)Ar2 and Cu+(D2O)Ar2 in the O-H (O-D) stretching region: fundamentals and combination bands. , 2009, The journal of physical chemistry. A.
[33] S. Xantheas,et al. Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions. , 2009, The journal of physical chemistry. B.
[34] C. Dellago,et al. The statistics of electric field fluctuations in liquid water , 2009, 0903.4398.
[35] Mark A. Johnson,et al. Isolating the spectra of cluster ion isomers using Ar-"tag" -mediated IR-IR double resonance within the vibrational manifolds: Application to NO2- *H2O. , 2008, The Journal of chemical physics.
[36] Lai‐Sheng Wang,et al. Development of a low-temperature photoelectron spectroscopy instrument using an electrospray ion source and a cryogenically controlled ion trap. , 2008, The Review of scientific instruments.
[37] E. Williams,et al. Hydration of gaseous copper dications probed by IR action spectroscopy. , 2008, The journal of physical chemistry. A.
[38] G. Richmond,et al. Sum frequency generation surface spectra of ice, water, and acid solution investigated by an exciton model. , 2007, The Journal of chemical physics.
[39] J. Loparo,et al. Are water simulation models consistent with steady-state and ultrafast vibrational spectroscopy experiments? , 2007 .
[40] Jared D. Smith,et al. The effects of dissolved halide anions on hydrogen bonding in liquid water. , 2007, Journal of the American Chemical Society.
[41] J. Skinner,et al. Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O , 2007, Proceedings of the National Academy of Sciences.
[42] G. Richmond,et al. Understanding the Effects of Hydrogen Bonding at the Vapor−Water Interface: Vibrational Sum Frequency Spectroscopy of H2O/HOD/D2O Mixtures Studied Using Molecular Dynamics Simulations , 2007 .
[43] M. Bonn,et al. Ultrafast vibrational energy transfer between surface and bulk water at the air-water interface. , 2007, Physical review letters.
[44] Han Myoung Lee,et al. Structures, energetics, and spectra of aqua-cesium (I) complexes: an ab initio and experimental study. , 2007, The Journal of chemical physics.
[45] M. Beyer,et al. Proton transfer in ionic water clusters. , 2006, Angewandte Chemie.
[46] J. Eaves,et al. Electric field fluctuations drive vibrational dephasing in water. , 2005, The journal of physical chemistry. A.
[47] Lai‐Sheng Wang,et al. Vibrational cooling in a cold ion trap: vibrationally resolved photoelectron spectroscopy of cold C60(-) anions. , 2005, The Journal of chemical physics.
[48] S. Corcelli,et al. Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 °C , 2005 .
[49] M. Bonn,et al. Theory of bulk, surface and interface phase transition kinetics in thin films. , 2004, The Journal of chemical physics.
[50] J. Skinner,et al. Combined electronic structure/molecular dynamics approach for ultrafast infrared spectroscopy of dilute HOD in liquid H2O and D2O. , 2004, The Journal of chemical physics.
[51] Mark A. Johnson,et al. Molecular aspects of halide ion hydration: the cluster approach. , 2003, Annual review of physical chemistry.
[52] T. Vaden,et al. Rotational structure in the asymmetric OH stretch of Cs+(H2O)Ar , 2002 .
[53] C. Dellago,et al. Autoionization in Liquid Water , 2001, Science.
[54] W. Robertson,et al. The infrared predissociation spectra of Cl−·H2O·Arn (n=1–5): experimental determination of the influence of Ar solvent atoms , 2000 .
[55] J. Lisy,et al. Vibrational predissociation spectroscopy of Cs+(H2O)1−5 , 1996 .
[56] N. Hush,et al. Vibrational Stark Spectroscopy. 1. Basic Theory and Application to the CO Stretch , 1995 .
[57] V. Barone,et al. DIRECT CATALYTIC EFFECT AND FINE MODULATION OF SOLVENT IN THE KETO-ENOL ISOMERIZATION OF AMIDES , 1995 .
[58] V. Barone. CHARACTERIZATION OF THE POTENTIAL ENERGY SURFACE OF THE HO2 MOLECULAR SYSTEM BY A DENSITY FUNCTIONAL APPROACH , 1994 .
[59] T. Dunning,et al. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .
[60] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[61] W. C. Ermler,et al. Abinitio relativistic effective potentials with spinorbit operators. III. Rb through Xe , 1987 .
[62] Walter C. Ermler,et al. Ab initio relativistic effective potentials with spin–orbit operators. IV. Cs through Rn , 1985 .
[63] W. Liptay. Electrochromism and Solvatochromism , 1969 .
[64] John R. Platt,et al. Electrochromism, a Possible Change of Color Producible in Dyes by an Electric Field , 1961 .
[65] L. Onsager. Electric Moments of Molecules in Liquids , 1936 .
[66] Marvin Johnson,et al. A CLUSTER STUDY OF ANIONIC HYDRATION : SPECTROSCOPIC CHARACTERIZATION OF THE I-.WN, 1 N 3, SUPRAMOLECULAR COMPLEXES AT THE PRIMARY STEPS OF SOLVATIO N , 1999 .