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List of works by Cristina Puzzarini

33S hyperfine interactions in H2S and SO2 and revision of the sulfur nuclear magnetic shielding scale

scientific article published in December 2013

A never-ending story in the sky: The secrets of chemical evolution

scientific article published on 05 July 2019

A new experimental absolute nuclear magnetic shielding scale for oxygen based on the rotational hyperfine structure of H(2)(17)O

scientific article published on 01 December 2009

A theoretical study of the CX2N radicals (X = F, Cl, Br): the effect of halogen substitution on structure, isomerization, and energetics

scientific article published on 01 January 2012

A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states

Ab initio characterization of XH3 (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine

Ab initio dynamics of the He + H 2 + → HeH + + H reaction: potential energy surface and quantum mechanical cross-sections

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

scientific article published on 12 June 2019

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

scientific article published on 24 January 2014

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

scientific article published on 4 February 2010

Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.

scientific article published on 11 April 2017

Accurate ab initio prediction of the equilibrium geometry of HCO+ and of rovibration energy levels of DCO+

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

scientific article

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

scientific article published on July 2014

Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states

scientific article published in Astronomy and Astrophysics

Accurate spectroscopic characterization of ethyl mercaptan and dimethyl sulfide isotopologues: a route toward their astrophysical detection ⬇️

scientific article published in the Astrophysical Journal

Accurate spectroscopic characterization of oxirane: a valuable route to its identification in Titan's atmosphere and the assignment of unidentified infrared bands ⬇️

scientific article published in April 2014

Accurate spectroscopic characterization of protonated oxirane: a potential prebiotic species in Titan's atmosphere ⬇️

scientific article

Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification.

scientific article published in July 2017

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

scientific article

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

scientific article

Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical

scientific article published on June 2013

Accurate thermochemistry and spectroscopy of the oxygen-protonated sulfur dioxide isomers ⬇️

scientific article published on October 27, 2011

Accurateab initioprediction of the equilibrium geometry of HCO+and of rovibration energy levels of DCO+

An ab initio study of the lowest electronic states of yttrium dicarbide, YC2

scientific article published on 01 February 2005

An ab initio study of the structure, torsional potential energy function, and electric properties of disilane, ethane, and their deuterated isotopomers

An ab initio study of trans-1-chloro-2-fluoroethylene: Equilibrium structure and molecular properties

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane

scientific article published on October 2013

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

scientific article published in August 2013

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

scientific article published on April 2017

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

scientific article published on 7 August 2015

Challenges in astrochemistry: The spectroscopic point of view: Comment on "Prebiotic chemistry and origins of life research with atomistic computer simulations" by A. Pérez-Villa, F. Pietrucci, and A.M. Saitta

scientific article published on 20 November 2019

Challenges in spectroscopy: accuracy versus interpretation from isolated molecules to condensed phases

scientific article published on 01 February 2019

Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment

scientific article published on 18 February 2013

Clusters of atmospheric relevance: H2O/HCl/HNO3. Prediction of IR & MW spectra

scientific article published on 18 March 2010

Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections.

scientific article published in February 2011

Computational Spectroscopy Tools for Molecular Structure Analysis

article

Computational challenges in Astrochemistry

Correct Modeling of Cisplatin: a Paradigmatic Case.

scientific article published on 30 August 2017

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

scientific article

ERRATUM

scholarly article published in Molecular Physics

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

scientific article published on 16 March 2011

Extension of the "Cheap" Composite Approach to Noncovalent Interactions: The jun-ChS Scheme

scientific article published on 07 January 2020

Extrapolation to the complete basis set limit of structural parameters: comparison of different approaches

scientific article published on 01 December 2009

First-order properties and Buckingham birefringence of N2O and OCS – A computational (re)investigation

Gas-phase IR spectrum of 1-azaindolizine: scaled quantum mechanical force field and spectrum assignment

Glycine conformers: a never-ending story?

scientific article published in February 2013

High resolution Fourier transform infrared spectrum of 79Br14N18O: analysis of the ν1 band

High-Resolution FTIR, Microwave, and Ab Initio Investigations of CH279BrF: Ground,v5= 1, andv6= 1, 2 State Constants

scientific article published on 29 June 2007

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

scientific article published in Astronomy and Astrophysics

Improved ground-state spectroscopic parameters of CH2FI and assignment of the rotational spectrum of theυ6 = 1 state

Isomerism and spin–vibronic energy levels of silicon nitroxide

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

scientific article published on 3 November 2015

Laboratory measurements and astronomical search for cyanomethanimine

scientific article published in Astronomy and Astrophysics

Laboratory measurements and astronomical search for the HSO radical

scientific article (publication date: July 2016)

Lamb-dip spectrum of methylacetylene and methyldiacetylene: precise rotational transition frequencies and parameters of the main isotopic species

scientific article published in Astronomy and Astrophysics

Microsolvation of 2-thiouracil: molecular structure and spectroscopic parameters of the thiouracil-water complex

scientific article published on 18 December 2014

Microwave, high-resolution infrared, and quantum chemical investigations of CHBrF2: ground and v4 = 1 states

scientific article published on 3 February 2011

Millimetre wave and diode laser spectroscopy of IC15N: anharmonic force field of cyanogen iodide from spectroscopic data and ab initio calculations

Millimetre-wave and diode laser spectroscopy of IC15N: anharmonic force field of cyanogen iodide from spectroscopic data andab initiocalculations

Millimetre-wave and infrared spectroscopy of Br13CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Millimetre-wave and infrared spectroscopy of Br13CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

Millimetre-wave and infrared spectroscopy of Br13CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1996 scientific article

Millimetre-wave spectroscopy and ab initio calculations for fluorophosphaethyne (FCP)

Molecular Structure of Thiourea ⬇️

scientific article published on April 19, 2012

Molecular structure and spectroscopic signatures of acrolein: theory meets experiment

article

Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study

scientific article published on 10 February 2017

Nuclear Quadrupole Tensors for (35)Cl and (37)Cl in cis-1-chloro-2-fluoroethylene Obtained by Detection of Perturbation-Allowed DeltaJ = 2 and DeltaJ = 3 Transitions

scientific article published on 01 December 2000

Nuclear Spin Conversion in CH4: A Multichannel Relaxation Mechanism

scientific article published on 17 December 2015

Nuclear spin conversion of formaldehyde in protostar environments induced by non reactive collisions

scientific article published in Astronomy and Astrophysics

Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Observation of OD- by microwave spectroscopy

Observation of OD-Using Microwave Spectroscopy: A New Candidate for Astrophysical Detection? ⬇️

scientific article published in the Astrophysical Journal

On the General Mechanism for the Gas-phase Reaction of Methanimine with a Radical Species in the Interstellar Medium: Some Failures and an Important Success

scholarly article

On the competition between weak O-H···F and C-H···F hydrogen bonds, in cooperation with C-H···O contacts, in the difluoromethane - tert-butyl alcohol cluster

scientific article published on 4 April 2017

On the refinement of the anharmonic force field of BrNO

On the way to the Sulfur-Sulfur bridge: accurate structural and energetic charac-terization of a homo chalcogen inter-molecular bond

scientific article published on 31 October 2018

PRECISE THz MEASUREMENTS OF HCO+, N2H+, AND CF+FOR ASTROPHYSICAL OBSERVATIONS

scholarly article

Precise Laboratory Frequencies for the J ← J-1 (J=1, 2, 3, 4) Rotational Transitions of ¹³CO ⬇️

scientific article published in the Astrophysical Journal

Precise Laboratory Frequencies for theJ= 1-0 andJ= 2-1 Rotational Transitions of C18O ⬇️

scientific article published in the Astrophysical Journal

Precise laboratory measurements of Trans-DCOOH and Trans-HCOOD for astrophysical observations

scholarly article

Pressure-Broadening of the 22.2 GHz Line of Water: Basic Results for Remote Sensing of the Atmosphere

Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

scientific article published on May 2015

Quantum-chemical calculation of Born–Oppenheimer breakdown parameters to rotational constants

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

Quantum-chemical determination of Born–Oppenheimer breakdown parameters for rotational constants: the open-shell species CN, CO+and BO

Rare isotopic species of hydrogen sulfide: the rotational spectrum of H236S

scientific article published in Astronomy and Astrophysics

Rare isotopic species of sulfur monoxide: the rotational spectrum in the THz region ⬇️

scientific article published in the Astrophysical Journal

Rich Collection of n-Propylamine and Isopropylamine Conformers: Rotational Fingerprints and State-of-the-Art Quantum Chemical Investigation

scientific article published on 11 February 2020

Rotational Spectroscopy Meets Quantum Chemistry for Analyzing Substituent Effects on Non-Covalent Interactions: The Case of the Trifluoroacetophenone-Water Complex

scientific article published on 23 October 2020

Rotational spectra of 1-chloro-2-fluoroethylene. I. Main isotopologues and deuterated species of the trans isomer

article

Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structures of the cis and trans isomer

article published in 2006

Rotational spectra of CF+and13CF+: accurate rest frequencies and spectroscopic parameters

scientific article published in Astronomy and Astrophysics

Rotational spectra of rare isotopic species of bromofluoromethane: determination of the equilibrium structure from ab initio calculations and microwave spectroscopy

scientific article published in October 2007

Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations

scientific article published on 14 July 2012

Rotational spectroscopy meets theory ⬇️

scientific article published on March 13, 2013

Rotational spectrum of and : completely resolved nuclear hyperfine structures due to and

Rotational spectrum of silyl chloride: hyperfine structure and equilibrium geometry

Rovibrational energy levels and equilibrium geometry of HCP

Seeds of Life in Space (SOLIS)

scientific article published in Astronomy and Astrophysics

Self-, N2- and O2-broadening of pure rotational transitions of HFC-134a

Self-, N2-, O2-broadening coefficients and line parameters of HFC-32 forν7band and ground state transitions from infrared and microwave spectroscopy

Semi-experimental equilibrium structure determinations by employing B3LYP/SNSD anharmonic force fields: validation and application to semirigid organic molecules.

scientific article published on 20 February 2015

Six-Dimensional Potential Energy Surface and Rovibrational Energies of the HCCN Radical in the Ground Electronic State†

scientific article published on 01 April 2006

Spectroscopic investigation of fluoroiodomethane, CH2FI: Fourier-transform microwave and millimeter-/submillimeter-wave spectroscopy and quantum-chemical calculations

scientific article published on 7 May 2011

State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study

scientific article published on 30 September 2016

State-of-the-art computation of the rotational and IR spectra of the methyl-cyclopropyl cation: hints on its detection in space

scientific article published on 01 February 2019

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

scientific article

Structure and spectroscopic properties of low-lying states of the HOC(O)O radical

scientific article

Study of vibrational interactions in DCO+ by millimeter-wave spectroscopy and determination of the equilibrium structure of the formyl ion

Sub-Doppler resolution in the THz frequency domain: 1 kHz accuracy at 1 THz by exploiting the Lamb-dip technique

scientific article published on 4 October 2013

The Born–Oppenheimer equilibrium bond distance of GeO from millimetre- and submillimetre-wave spectra and quantum-chemical calculations

The HCSHSC and HCS+HSC+ systems: molecular properties, isomerization, and energetics

The He + H2+ reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern

The Proton Affinity and Gas-Phase Basicity of Sulfur Dioxide

scientific article published on 13 December 2010

The Rare Isotopomers of HCN: HC15N and DC15N. Rotational Spectrum and Resolved Nuclear Hyperfine Structures due to15N and D

The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case

scientific article published on 22 June 2020

The Unexplored World of Cycloalkene-Water Complexes: Primary and Assisting Interactions Unraveled by Experimental and Computational Spectroscopy

scientific article published on 13 August 2019

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

scientific article published on 21 May 2008

The anharmonic force field of chlorofluoromethane

The anharmonic force field of cis-1-chloro-2-fluoroethylene

The bromine nuclear quadrupole moment revisited

scholarly article by Stella Stopkowicz et al published 30 May 2013 in Molecular Physics

The challenge of non-covalent interactions: theory meets experiment for reconciling accuracy and interpretation

scientific article published on 23 March 2020

The challenging playground of astrochemistry: an integrated rotational spectroscopy - quantum chemistry strategy

scientific article published on 01 March 2020

The energetics and structural properties of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations and anions from ab initio calculations

scientific article published in February 2005

The hyperfine structure in the rotational spectra of D2(17)O and HD(17)O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

scientific article published on March 2015

The hyperfine structure in the rotational spectra of D2O: Lamb-dip measurements and quantum-chemical calculations

The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations

The hyperfine structure of the inversion-rotation transition JK = ${1}_{0}$ $\leftarrow$ ${0}_{0}$ of NH3 investigated by Lamb-dip spectroscopy

scientific article published in Astronomy and Astrophysics

The hyperfine structure of the rotational spectrum of HDO and its extension to the THz region: accurate rest frequencies and spectroscopic parameters forastrophysical observations ⬇️

scientific article published in the Astrophysical Journal

The nuclear-spin-rotation constants of HCY, HSiY, and SiY2 (Y=F, Cl): An ab initio study

scientific article published on 01 February 2006

The potential energy and dipole moment surfaces of HOBr

The rotational spectra of HD17O and D2(17)O: experiment and quantum-chemical calculations

article

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

article

Theoretical Study of the X2NO Systems (X = F, Cl, Br, I): Effects of Halogen Substitution on Structural and Spectroscopic Properties

scientific article

Theoretical spectroscopic characterization at low temperatures of S-methyl thioformate and O-methyl thioformate

scientific article

Theoretical spectroscopic characterization at low temperatures of detectable sulfur-organic compounds: ethyl mercaptan and dimethyl sulfide.

scientific article published in March 2014

Theory Meets Experiment for Noncovalent Complexes: The Puzzling Case of Pnicogen Interactions

Theory meets experiment for elucidating the structure and stability of non-covalent complexes: water-amine interaction as a proof of concept

scientific article published on 01 March 2020

Theory meets experiment for noncovalent complexes: the puzzling case of pnicogen interactions

scientific article published on 19 September 2018

Toward spectroscopic accuracy for open-shell systems: molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases

scientific article published on November 2010

Toward spectroscopic accuracy for organic free radicals: Molecular structure, vibrational spectrum, and magnetic properties of F(2)NO

article

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

article

Trans-1-chloro-2-fluoroethylene: microwave spectra and anharmonic force field

scientific article

Unbiased Determination of Absolute Configurations by vis-à-vis Comparison of Experimental and Simulated Spectra: The Challenging Case of Diplopyrone

scientific article published on 18 October 2019

VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra

scientific article published on 25 July 2017

Zeeman effect in sulfur monoxide: A tool to probe magnetic fields in star forming regions

scientific article

junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes

scientific article published on 22 October 2021

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