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Autor publikacji Julien Bloino
Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
Xu Ruiqin, Yang Qin, Bloino Julien, Biczysko Małgorzata
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
Xu Ruiqin, Jiang Zhongming, Yang Qin, Bloino Julien, Biczysko Małgorzata
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 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
Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview
Bloino Julien, Baiardi Alberto, Biczysko Małgorzata
Reliable vibrational wavenumbers for C=O and N–H stretchings of isolated and hydrogen-bonded nucleic acid bases
Fornaro Teresa, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity
Bloino Julien, 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
Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate)
Barone Vincenzo, Bellina Fabio, Biczysko Małgorzata, Bloino Julien, Fornaro Teresa, Latouche Camille, Lessi Marco, Marianetti Giulia, Minei Pierpaolo, Panattoni Alessandro, Pucci Andrea
A Multifrequency Virtual Spectrometer for Complex Bio‐Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a
Barone Vincenzo, Biczysko Małgorzata, Borkowska-Panek Monika, Bloino Julien
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
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(II)/Al(III) complexes
Carta Luciano, Biczysko Małgorzata, Bloino Julien, Licari Daniele, Barone Vincenzo
Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien
Reprint of “Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases”
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Carta Luciano, Pedone Alfonso
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
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
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
Biczysko Małgorzata, Bloino Julien, Carnimeo Ivan, Panek Paweł, Barone Vincenzo
General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
Bloino Julien, Biczysko Małgorzata, Barone Vincenzo
Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments
Barone Vincenzo, Baiardi Alberto, Biczysko Małgorzata, Bloino Julien, Cappelli Chiara, Lipparini Filippo
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
Toward anharmonic computations of vibrational spectra for large molecular systems.
Barone Vincenzo, Biczysko Małgorzata S., Bloino Julien, Borkowska-Panek Monika, Carnimeo Ivan, Panek Paweł
Noncovalent Interactions in the Gas Phase: The Anisole–Phenol Complex
Pietraperzia Giangaetano, Pasquini Massimiliano, Mazzoni Federico, Piani Giovanni, Becucci Maurizio, Biczysko Małgorzata, Michalski Daniel, Bloino Julien, Barone Vincenzo
Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)
Carnimeo Ivan, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
Biczysko Małgorzata, Bloino Julien, Santoro Fabrizio, Barone Vincenzo
General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio, Barone Vincenzo
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies.
Biczysko Małgorzata S., Panek Paweł, Scalmani G., Bloino Julien, Barone Vincenzo
Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer
Schiccheri Nicola, Pasquini Massimiliano, Piani Giovanni, Pietraperzia Giangaetano, Becucci Maurizio, Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical
Barone Vincenzo, Bloino Julien, Biczysko Małgorzata
First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical
Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems
Barone Vincenzo, Bloino Julien, Biczysko Małgorzata, Santoro Fabrizio
The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System
Pietraperzia Giangaetano, Pasquini Massimiliano, Schiccheri Nicola, Piani Giovanni, Becucci Maurizio, Castellucci E., Biczysko Małgorzata, Bloino Julien, Barone Vincenzo
Integrated computational approach to vibrationally resolved electronic spectra: Anisole as a test case
Bloino Julien, Biczysko Małgorzata, Crescenzi Orlando, Barone Vincenzo