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Autor publikacji Cristina Puzzarini
Describing the Disulfide Bond: From the Density Functional Theory and Back through the “Lego Brick” Approach
Alessandrini Silvia, Ye Hexu, Biczysko Małgorzata, Puzzarini Cristina
A Tribute to Vincenzo Barone
Puzzarini Cristina, Biczysko Małgorzata, Gagliardi Laura
Computational molecular spectroscopy
Barone Vincenzo, Alessandrini Silvia, Biczysko Małgorzata, Cheeseman James R., Clary David C., McCoy Anne B., DiRisio Ryan J., Neese Frank, Melosso Mattia, Puzzarini Cristina
Structural and Vibrational Properties of Amino Acids from Composite Schemes and Double-Hybrid DFT: Hydrogen Bonding in Serine as a Test Case
Sheng Mingzhu, Silvestrini Filippo, Biczysko Małgorzata, Puzzarini Cristina
The challenging equilibrium structure of HSSH: Another success of the rotational spectroscopy / quantum chemistry synergism
Ye Hexu, Mendolicchio Marco, Kruse Holger, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Accurate rest frequencies for propargylamine in the ground and low-lying vibrational states
Degli Esposti Claudio, Dore Luca, Puzzarini Cristina, Biczysko Małgorzata, Bloino Julien, Bizzocchi L., Lattanzi V., Grabow J.-U.
Computational challenges in Astrochemistry
Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Accurate spectroscopic characterization of the HOC(O)O radical: A route toward its experimental identification
Puzzarini Cristina, Biczysko Małgorzata, Peterson Kirk A., Francisco Joseph S., Linguerri Roberto
Accurate Vibrational–Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study
Pietropolli Charmet Andrea, Stoppa Paolo, Giorgianni Santi, Bloino Julien, Tasinato Nicola, Carnimeo Ivan, Biczysko Małgorzata, Puzzarini Cristina
Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
CC/DFT Route toward Accurate Structures and Spectroscopic Features for Observed and Elusive Conformers of Flexible Molecules: Pyruvic Acid as a Case Study
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cimino Paola, Penocchio Emanuele, Puzzarini Cristina
Computational Spectroscopy Tools for Molecular Structure Analysis
Puzzarini Cristina, Biczysko Małgorzata
Microsolvation of 2-Thiouracil: Molecular Structure and Spectroscopic Parameters of the Thiouracil–Water Complex
Puzzarini Cristina, Biczysko Małgorzata
Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
Barone Vincenzo, Biczysko Małgorzata, Puzzarini Cristina
Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules
Piccardo Matteo, Penocchio Emanuele, Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Largo Laura, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS
Puzzarini Cristina, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE
Puzzarini Cristina, Ali Ashraf, Biczysko Małgorzata, Barone Vincenzo
Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment
Puzzarini Cristina, Penocchio Emanuele, Biczysko Małgorzata, Barone Vincenzo
Accurate molecular structure and spectroscopic properties of nucleobases: a combined computational–microwave investigation of 2-thiouracil as a case study
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo, Peña Isabel, Cabezas Carlos, Alonso José Luis
Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Egidi Franco, Puzzarini Cristina
An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane
Pietropolli Charmet Andrea, Stoppa Paolo, Tasinato Nicola, Giorgianni Santi, Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Carnimeo Ivan, Puzzarini Cristina
Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
Carnimeo Ivan, Puzzarini Cristina, Tasinato Nicola, Stoppa Paolo, Pietropolli Charmet Andrea, Biczysko Małgorzata, Cappelli Chiara, Barone Vincenzo
Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Glycine conformers: a never-ending story?
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Puzzarini Cristina
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Biczysko Małgorzata, Bloino Julien, Brancato Giuseppe, Cacelli Ivo, Cappelli Chiara, Ferretti Alessandro, Lami Alessandro, Monti Susanna, Pedone Alfonso, Prampolini Giacomo, Puzzarini Cristina, Santoro Fabrizio, Trani Fabio, Villani Giovanni
Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo
Accurate Harmonic/Anharmonic Vibrational Frequencies for Open-Shell Systems: Performances of the B3LYP/N07D Model for Semirigid Free Radicals Benchmarked by CCSD(T) Computations
Puzzarini Cristina, Biczysko Małgorzata, Barone Vincenzo