The fourth age of quantum chemistry: molecules in motion

First-principles rotation–vibration spectrum of water above dissociation

(2011) Nikolay F. Zobov et al.   CHEMICAL PHYSICS LETTERS

Rotating full- and reduced-dimensional quantum chemical models of molecules

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Variational quantum mechanical and active database approaches to the rotational-vibrational spectroscopy of ketene, H2CCO

(2011) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Energy Levels via Finite-Basis Calculations Using a Quasi-Analytic Form of the Kinetic Energy

(2011) Juana Vázquez et al.   Journal of Chemical Theory and Computation

A paradox of grid-based representation techniques: accurate eigenvalues from inaccurate matrix elements

(2011) Viktor Szalay et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Spectroscopic networks

(2011) Attila G. Császár et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

CDSD-4000: High-resolution, high-temperature carbon dioxide spectroscopic databank

(2011) S.A. Tashkun et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the emergence of molecular structure

(2011) Edit Mátyus et al.   PHYSICAL REVIEW A

Anharmonic molecular force fields

(2011) Attila G. Császár   Wiley Interdisciplinary Reviews-Computational Molecular Science

On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator

(2010) Gerd Schiffel et al.   CHEMICAL PHYSICS

Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

(2010) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Feshbach resonances in the water molecule revealed by state-selective spectroscopy

(2010) Maxim Grechko et al.   JOURNAL OF CHEMICAL PHYSICS

Assigning quantum labels to variationally computed rotational-vibrational eigenstates of polyatomic molecules

(2010) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer

(2010) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical methods for small-molecule ro-vibrational spectroscopy

(2010) Lorenzo Lodi et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

First-principles prediction and partial characterization of the vibrational states of water up to dissociation

(2010) Attila G. Császár et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part II

(2010) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Ro-vibrational spectra of C2H2based on variational nuclear motion calculations

(2010) Andrea Urru et al.   MOLECULAR PHYSICS

On the efficiency of treating singularities in triatomic variational vibrational computations. The vibrational states of H+3 up to dissociation

(2010) Tamás Szidarovszky et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy Localization in Molecules, Bifurcation Phenomena, and Their Spectroscopic Signatures: The Global View

(2009) Stavros C. Farantos et al.   CHEMICAL REVIEWS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Adiabatic Jacobi corrections on the vibrational energy levels of H2+ isotopologues

(2009) Csaba Fábri et al.   JOURNAL OF CHEMICAL PHYSICS

Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

On the variational computation of a large number of vibrational energy levels and wave functions for medium-sized molecules

(2009) Edit Mátyus et al.   JOURNAL OF CHEMICAL PHYSICS

Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule†

(2009) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The HITRAN 2008 molecular spectroscopic database

(2009) L.S. Rothman et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

IUPAC critical evaluation of the rotational–vibrational spectra of water vapor. Part I—Energy levels and transition wavenumbers for H217O and H218O

(2009) Jonathan Tennyson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

Infrared signatures of the NCCO radical

(2009) Peter R. Schreiner et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-Resolution Spectroscopic Studies and Theory of Parity Violation in Chiral Molecules

(2008) Martin Quack et al.   Annual Review of Physical Chemistry

Resonant states of H3+ and D2H+

(2008) Bruno C. Silva et al.   JOURNAL OF CHEMICAL PHYSICS

An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

(2008) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Water line lists close to experimental accuracy using a spectroscopically determined potential energy surface for H2O16, H2O17, and H2O18

(2008) Sergei V. Shirin et al.   JOURNAL OF CHEMICAL PHYSICS

A new ab initio ground-state dipole moment surface for the water molecule

(2008) Lorenzo Lodi et al.   JOURNAL OF CHEMICAL PHYSICS

What mathematicians know about the solutions of Schrodinger Coulomb Hamiltonian. Should chemists care?

(2008) Brian T. Sutcliffe   JOURNAL OF MATHEMATICAL CHEMISTRY

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

Capture of hydroxymethylene and its fast disappearance through tunnelling

(2008) Peter R. Schreiner et al.   NATURE

Theoretical studies on bimolecular reaction dynamics

(2008) D. C. Clary   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The GEISA spectroscopic database: Current and future archive for Earth and planetary atmosphere studies

(2007) N. Jacquinet-Husson et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER

On employing , , , and lines as frequency standards in the 15–170cm−1 window

(2007) Tibor Furtenbacher et al.   JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER