Benchmark study of the structural and spectroscopic parameters of the hydroxymethyl peroxy (HOCH2OO) radical and its decomposition reaction to HO2 and H2CO

CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study

(2015) Vincenzo Barone et al.   Journal of Chemical Theory and Computation

Towards the computations of accurate spectroscopic parameters and vibrational spectra for organic compounds

(2015) M. Hochlaf et al.   MOLECULAR PHYSICS

Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment

(2014) Cristina Puzzarini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Measurement of the Equilibrium Constants of the Reaction of Formaldehyde and Acetaldehyde with HO2Radicals

(2013) Pranay Morajkar et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Communication: Theoretical prediction of the structure and spectroscopic properties of the X̃ and à states of hydroxymethyl peroxy (HOCH2OO) radical

(2013) Mickael G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Cavity Ringdown Spectroscopy of the Hydroxy-Methyl-Peroxy Radical

(2013) Matthew K. Sprague et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations

(2010) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

Benchmarks for the generation of interaction potentials for scattering calculations: applications to rotationally inelastic collisions of C4 (X3Σ−g) with He

(2010) François Lique et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

Titan’s Ionic Species: Theoretical Treatment of N2H+and Related Ions†

(2009) V. Brites et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide†

(2009) Joseph S. Francisco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Excited states and photodissociation of hydroxymethyl hydroperoxide

(2008) Wolfgang Eisfeld et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS