Spectroscopic Manifestations of Indirect Vibrational State Mixing: Novel Anharmonic Effects on a Prereactive H Atom Transfer Surface

Modeling vibrational anharmonicity in infrared spectra of high frequency vibrations of polyatomic molecules

(2019) Edwin L. Sibert   JOURNAL OF CHEMICAL PHYSICS

One-Dimensional Adiabatic Model Approach for Calculating Progressions in Vibrational Spectra of Ion–Water Complexes

(2019) Bryan V. Henderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A combined electronic structure and molecular dynamics approach to computing the OH vibrational feature of strongly hydrogen-bonded carboxylic acids

(2017) Brian L. Van Hoozen et al.   JOURNAL OF CHEMICAL PHYSICS

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route

(2017) Franco Egidi et al.   Journal of Chemical Theory and Computation

Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion

(2017) Stephanie M. Craig et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Origin of the Hadži ABC structure: An ab initio study

(2015) Brian L. Van Hoozen et al.   JOURNAL OF CHEMICAL PHYSICS

Franck–Condon-like Progressions in Infrared Spectra of Biological Molecules

(2015) Aleksandra V. Zabuga et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Spectroscopy of the Water–Nitrate Complex in the O–H Stretching Region

(2014) Nadja Heine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen Bonding Induced Enhancement of Fermi Resonances: Ultrafast Vibrational Energy Flow Dynamics in Aniline-d5

(2014) Rene Costard et al.   JOURNAL OF PHYSICAL CHEMISTRY B

N–H Stretching Excitations in Adenosine-Thymidine Base Pairs in Solution: Pair Geometries, Infrared Line Shapes, and Ultrafast Vibrational Dynamics

(2012) Christian Greve et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

On the vibronic level structure in the NO3 radical: II. Adiabatic calculation of the infrared spectrum

(2009) John F. Stanton   MOLECULAR PHYSICS

Symmetric Double Proton Tunneling in Formic Acid Dimer:  A Diabatic Basis Approach†

(2007) George L. Barnes et al.   JOURNAL OF PHYSICAL CHEMISTRY B