List of works - Julien Bloino

A VPT2 route to near-infrared spectroscopy: the role of mechanical and electrical anharmonicity

scientific article published on 15 January 2015

A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

scientific article published in September 2014

A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.

scientific article published on 2 September 2014

A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.

scientific article published on January 2014

A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies

scientific article published in March 2012

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

scientific article published on 3 December 2009

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 Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach.

scientific article published in June 2015

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

scientific article published on July 2014

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

scientific article

Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study

scientific article published on December 2014

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

scientific article published on October 2013

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity

scientific article published on 18 November 2015

Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases.

scientific article published on 9 October 2015

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

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

Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution

scientific article published on 12 April 2013

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

scientific article

Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine

scientific article published on 16 July 2013

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

scientific article published on 28 April 2017

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study

scientific article published in June 2008

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution.

scientific article published in February 2007

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.

scientific article

Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study

scientific article published on 01 May 2019

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

scientific article published on 02 December 2010

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

article

General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups

scientific article published on 04 June 2021

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

scientific article published on 29 February 2012

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects

scientific article published on 27 August 2013

General formulation of vibronic spectroscopy in internal coordinates

scientific article published in February 2016

Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems

scientific article published on 16 June 2015

Glycine conformers: a never-ending story?

scientific article published in February 2013

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.

scientific article published on 16 June 2010

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.

scientific article published on 06 July 2012

Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case

scientific article published in June 2008

Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer.

scientific article published on 27 September 2010

Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region.

scientific article published on 31 May 2011

New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.

scientific article published on 17 May 2014

Noncovalent interactions in the gas phase: the anisole-phenol complex

scientific article published on 27 April 2011

On the simulation of vibrationally resolved electronic spectra of medium-size molecules: the case of styryl substituted BODIPYs

scientific article published on 01 February 2019

Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)

article

Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.

scientific article published on 4 March 2016

Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives

scientific article published on 05 May 2020

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

scientific article published on 3 May 2017

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

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

scientific article published in June 2014

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

scientific article published on 8 January 2016

The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system

scientific article published in December 2009

The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory

scientific article published on 08 March 2019

Time-dependent formulation of Resonance Raman Optical Activity spectroscopy

scientific article published on 09 November 2018

Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol

scientific article published on 27 January 2020

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

scientific article published on 27 January 2012

Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).

scientific article

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

scientific article published on 14 September 2011

Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable

scientific article published on 01 February 2019

Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes

scientific article published on 20 May 2015

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence.

scientific article

List of works by Julien Bloino

A VPT2 route to near-infrared spectroscopy: the role of mechanical and electrical anharmonicity

A general time-dependent route to resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

A multifrequency virtual spectrometer for complex bio-organic systems: vibronic and environmental effects on the UV/Vis spectrum of chlorophyll a.

A robust and effective time-independent route to the calculation of Resonance Raman spectra of large molecules in condensed phases with the inclusion of Duschinsky, Herzberg-Teller, anharmonic, and environmental effects.

A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

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

Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach.

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

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

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

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

Accurate yet feasible computations of resonance Raman spectra for metal complexes in solution: [Ru(bpy)3](2+) as a case study

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

Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical Activity

Benchmarking TD-DFT against Vibrationally Resolved Absorption Spectra at Room Temperature: 7-Aminocoumarins as Test Cases.

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

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

Circular dichroism and optical rotation of lactamide and 2-aminopropanol in aqueous solution

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

Development of a virtual spectrometer for chiroptical spectroscopies: the case of nicotine

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: the Qx band of porphyrin as a case study

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution.

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.

Ferrocenes with simple chiral substituents: an in-depth theoretical and experimental VCD and ECD study

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems

General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups

General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects

General formulation of vibronic spectroscopy in internal coordinates

Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems

Glycine conformers: a never-ending story?

Harmonic and Anharmonic Vibrational Frequency Calculations with the Double-Hybrid B2PLYP Method: Analytic Second Derivatives and Benchmark Studies.

Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments.

Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case

Integrated experimental and computational spectroscopy study on π-stacking interaction: the anisole dimer.

Multipolar symmetric squaraines with large two-photon absorption cross-sections in the NIR region.

New developments of a multifrequency virtual spectrometer: stereo-electronic, dynamical, and environmental effects on chiroptical spectra.

Noncovalent interactions in the gas phase: the anisole-phenol complex

On the simulation of vibrationally resolved electronic spectra of medium-size molecules: the case of styryl substituted BODIPYs

Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100)

Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.

Role of specific solute-solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives

Simulation of Vibronic Spectra of Flexible Systems: Hybrid DVR-Harmonic Approaches.

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

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

Temperature Dependence of Radiative and Nonradiative Rates from Time-Dependent Correlation Function Methods.

The gas phase anisole dimer: a combined high-resolution spectroscopy and computational study of a stacked molecular system

The vibrational CD spectra of propylene oxide in liquid xenon: a proof-of-principle CryoVCD study that challenges theory

Time-dependent formulation of Resonance Raman Optical Activity spectroscopy

Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol

Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model

Toward the design of alkynylimidazole fluorophores: computational and experimental characterization of spectroscopic features in solution and in poly(methyl methacrylate).

Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects

Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable

Vibronic Coupling Investigation to Compute Phosphorescence Spectra of Pt(II) Complexes

Vibronic Effects on Rates of Excitation Energy Transfer and Their Temperature Dependence.