Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory

Theoretical interpretation of the vibrational spectrum of bicyclo[1.1.0]butane in terms of an ab initio anharmonic model

(2014) K. V. Berezin et al.   OPTICS AND SPECTROSCOPY

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers

(2014) Teresa Fornaro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

(2013) Sergey V. Krasnoshchekov et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonic Vibrational Analysis of the Gas-Phase Infrared Spectrum of 1,1-Difluoroethylene Using the Operator Van Vleck Canonical Perturbation Theory

(2013) Sergey V. Krasnoshchekov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

VPT2+K spectroscopic constants and matrix elements of the transformed vibrational Hamiltonian of a polyatomic molecule with resonances using Van Vleck perturbation theory

(2013) Andreana M. Rosnik et al.   MOLECULAR PHYSICS

Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular spectroscopy and dynamics: a polyad-based perspective

(2013) Michel Herman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions

(2012) Luciano N. Vidal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies

(2012) Julien Bloino et al.   JOURNAL OF CHEMICAL PHYSICS

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

(2012) Julien Bloino et al.   Journal of Chemical Theory and Computation

Numerical-Analytic Implementation of the Higher-Order Canonical Van Vleck Perturbation Theory for the Interpretation of Medium-Sized Molecule Vibrational Spectra

(2012) Sergey V. Krasnoshchekov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward anharmonic computations of vibrational spectra for large molecular systems

(2011) Vincenzo Barone et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state

(2011) Andrey Yachmenev et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model

(2011) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

The fourth age of quantum chemistry: molecules in motion

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

Anharmonic molecular force fields

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

Infrared Spectra of12CF2═12CH2and12CF2═13CH2, Quantum-Chemical Calculations of Anharmonicity, and Analyses of Resonances

(2010) Donald C. McKean et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 2 – Theoretical treatment including a perturbative approach of the resonances within the methyl group

(2009) Y. Bouteiller et al.   CHEMICAL PHYSICS

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

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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS