Multidimensional local mode calculations for the vibrational spectra of OH−(H2O)2 and OH−(H2O)2·Ar

Ab Initio Path Integral Simulations for the Fluoride Ion–Water Clusters: Competitive Nuclear Quantum Effect Between F––Water and Water–Water Hydrogen Bonds

(2013) Yukio Kawashima et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dressed local mode Hamiltonians for CH stretch vibrations

(2013) Edwin L. Sibert   MOLECULAR PHYSICS

Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer

(2012) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of Nascent Hydration in the Fe+(H2O)n System

(2012) Rodrigo Garza-Galindo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tuning of the Internal Energy and Isomer Distribution in Small Protonated Water Clusters H+(H2O)4–8: An Application of the Inert Gas Messenger Technique

(2012) Kenta Mizuse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms

(2012) Suehiro Iwata   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study on the difference of OH vibrational spectra between OH−(H2O)3 and OH−(H2O)4

(2012) Masato Morita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multidimensional OH local mode calculations for OH−(H2O)3—Importance of intermode anharmonicity

(2012) Masato Morita et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion energy evaluated by using locally projected occupied and excited molecular orbitals for molecular interaction

(2011) Suehiro Iwata   JOURNAL OF CHEMICAL PHYSICS

Vibrational and orientational dynamics of water in aqueous hydroxide solutions

(2011) Johannes Hunger et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential

(2011) Eugene Kamarchik et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Calculation of the OH Vibrational Overtone Spectra of 1,5-Pentanediol and 1,6-Hexanediol

(2011) Hui-Yi Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Energy Relaxation Dynamics of the Hydration Complex of Hydroxide

(2011) Liyuan Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local-Mode Approach to Modeling Multidimensional Infrared Spectra of Metal Carbonyls

(2011) Carlos R. Baiz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectroscopy of Mn+(H2O) and Mn2+(H2O) via Argon Complex Predissociation

(2011) P. D. Carnegie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Computational High-Frequency Overtone Spectra of the Water–Ammonia Complex

(2011) Elina Sälli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy

(2011) Sean T. Roberts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Calculation of the OH Vibrational Overtone Spectra of 1-nAlkane Diols (n= 2–4): Origin of Disappearing Hydrogen-Bonded OH Peak

(2011) Yu-Lung Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared photodissociation spectroscopy of H+(H2O)6·Mm (M = Ne, Ar, Kr, Xe, H2, N2, and CH4): messenger-dependent balance between H3O+ and H5O2+ core isomers

(2011) Kenta Mizuse et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Spectroscopic signatures of proton transfer dynamics in the water dimer cation

(2010) Eugene Kamarchik et al.   JOURNAL OF CHEMICAL PHYSICS

Absolutely Local Occupied and Excited Molecular Orbitals in the Third-Order Single Excitation Perturbation Theory for Molecular Interaction†

(2010) Suehiro Iwata   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential

(2010) Eugene Kamarchik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectroscopy of Small Protonated Water Clusters, H+(H2O)n(n= 2−5): Isomers, Argon Tagging, and Deuteration

(2010) G. E. Douberly et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical study on the effect of intramolecular hydrogen bonding on OH stretching overtone decay lifetime of ethylene glycol, 1,3-propanediol, and 1,4-butanediol

(2010) Kaito Takahashi   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Generating Spectra from Ground-State Wave Functions: Unraveling Anharmonic Effects in the OH−·H2O Vibrational Predissociation Spectrum†

(2009) Anne B. McCoy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer

(2009) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic Study of the Ion−Radical H-Bond in H4O2+†

(2009) George H. Gardenier et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

(2009) S. T. Roberts et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Weakly Bound Molecules in the Atmosphere: A Case Study of HOOO

(2008) Craig Murray et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dynamics of hydrogen-bonded OH stretches as revealed by single-mode infrared-ultraviolet laser double resonance spectroscopy on supersonically cooled clusters of phenol

(2008) Atsushi Doi et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

(2008) Teemu Salmi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculated Band Profiles of the OH-Stretching Transitions in Water Dimer

(2008) Anna L. Garden et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Vibrational Transition Frequencies and Intensities in Water Dimer:  Comparison of Different Vibrational Approaches

(2008) Henrik G. Kjaergaard et al.   JOURNAL OF PHYSICAL CHEMISTRY A