Insights into the Molecular Structure and Spectroscopic Properties of HONCO: An Accurate Ab Initio Study

Rotational Spectra of Unsaturated Carbon Chains Produced by Pyrolysis: The Case of Propadienone, Cyanovinylacetylene, and Allenylacetylene

(2022) Alessio Melli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Connections between the accuracy of rotational constants and equilibrium molecular structures

(2022) Cristina Puzzarini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First detection of C2H5NCO in the ISM and search of other isocyanates towards the G+0.693-0.027 molecular cloud

(2021) L. F. Rodríguez-Almeida et al.   ASTRONOMY & ASTROPHYSICS

Coupled-cluster techniques for computational chemistry: The CFOUR program package

(2020) Devin A. Matthews et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Characterization of the Structure and Spectroscopy of HCNO2 Isomers and Applications

(2020) Ala Eddine Tourchi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accuracy and Interpretability: The Devil and the Holy Grail. New Routes across Old Boundaries in Computational Spectroscopy

(2019) Cristina Puzzarini et al.   CHEMICAL REVIEWS

In-silico astrochemistry of life's building blocks

(2019) Majdi Hochlaf   Physics of Life Reviews

Diving for Accurate Structures in the Ocean of Molecular Systems with the Help of Spectroscopy and Quantum Chemistry

(2018) Cristina Puzzarini et al.   ACCOUNTS OF CHEMICAL RESEARCH

Discovery of the elusive radical NCO and confirmation of H2NCO+ in space

(2018) N. Marcelino et al.   ASTRONOMY & ASTROPHYSICS

Discovery of the elusive radical NCO and confirmation of H2NCO+ in space

(2018) N. Marcelino et al.   ASTRONOMY & ASTROPHYSICS

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

(2017) Roberto Linguerri et al.   JOURNAL OF CHEMICAL PHYSICS

Detection of methyl isocyanate (CH3NCO) in a solar-type protostar

(2017) R. Martín-Doménech et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

The ALMA-PILS survey: detection of CH3NCO towards the low-mass protostar IRAS 16293−2422 and laboratory constraints on its formation

(2017) N. F. W. Ligterink et al.   MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY

Advances in spectroscopy and dynamics of small and medium sized molecules and clusters

(2017) Majdi Hochlaf   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate sub-millimetre rest frequencies for HOCO+ and DOCO+ ions

(2017) L. Bizzocchi et al.   ASTRONOMY & ASTROPHYSICS

A rigorous detection of interstellar CH3NCO: An important missing species in astrochemical networks

(2016) J. Cernicharo et al.   ASTRONOMY & ASTROPHYSICS

Accurate molecular structures of small- and medium-sized molecules

(2016) Cristina Puzzarini   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A rigorous detection of interstellar CH3NCO: An important missing species in astrochemical networks

(2016) J. Cernicharo et al.   ASTRONOMY & ASTROPHYSICS

Accurate structural and spectroscopic characterization of prebiotic molecules: The neutral and cationic acetyl cyanide and their related species

(2015) A. Bellili et al.   JOURNAL OF CHEMICAL PHYSICS

Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations

(2015) Devin A. Matthews et al.   JOURNAL OF CHEMICAL PHYSICS

Isomerism of Cyanomethanimine: Accurate Structural, Energetic, and Spectroscopic Characterization

(2015) Cristina Puzzarini   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

Complex organic molecules in the interstellar medium: IRAM 30 m line survey of Sagittarius B2(N) and (M)

(2013) A. Belloche et al.   ASTRONOMY & ASTROPHYSICS

LABORATORY MEASUREMENTS AND TENTATIVE ASTRONOMICAL IDENTIFICATION OF H2NCO+

(2013) H. Gupta et al.   Astrophysical Journal Letters

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

(2013) Ivan Carnimeo et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational spectroscopy meets theory

(2013) Cristina Puzzarini   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Inactivation of thiol-dependent enzymes by hypothiocyanous acid: role of sulfenyl thiocyanate and sulfenic acid intermediates

(2012) Tessa J. Barrett et al.   FREE RADICAL BIOLOGY AND MEDICINE

The rotational spectra of HD17O and D217O: Experiment and quantum-chemical calculations

(2012) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

Hyperfine structure in the rotational spectra of trans-formic acid: Lamb-dip measurements and quantum-chemical calculations

(2010) G. Cazzoli et al.   ASTRONOMY & ASTROPHYSICS

Potential energy profiles for the N+HOCO reaction and products of the chemically activated reactions N+HOCO and H+HOCO

(2010) Theodore S. Dibble et al.   CHEMICAL PHYSICS LETTERS

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

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

A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H2O17

(2009) Cristina Puzzarini et al.   JOURNAL OF CHEMICAL PHYSICS

DISCOVERY OF FULMINIC ACID, HCNO, IN DARK CLOUDS

(2008) Núria Marcelino et al.   ASTROPHYSICAL JOURNAL

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

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