The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions

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

Spectroscopic networks

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

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Edit Mátyus et al.   JOURNAL OF CHEMICAL 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

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

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

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

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

Resonant states of H3+ and D2H+

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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS