Accurate molecular structures of small- and medium-sized molecules

Structural and Energetic Characterization of Prebiotic Molecules: The Case Study of Formamide and Its Dimer

(2016) Silvia Alessandrini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules

(2015) Matteo Piccardo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane

(2014) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex

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

Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

(2014) Cristina Puzzarini et al.   Journal of Physical Chemistry Letters

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 molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study

(2013) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil

(2011) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

(2010) Cristina Puzzarini et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Rotational spectra of isotopic species of silyl fluoride. Part II: Theoretical and semi-experimental equilibrium structure

(2010) Cristina Puzzarini et al.   JOURNAL OF MOLECULAR SPECTROSCOPY

Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches†

(2009) Cristina Puzzarini   JOURNAL OF PHYSICAL CHEMISTRY A

The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

(2008) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS