J. Bloino

发表

Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection

V. Barone, Giorgia Ceselin, Zoi Salta, 2022, The journal of physical chemistry. A.

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

V. Barone, M. Biczysko, J. Bloino, 2016, Physical chemistry chemical physics : PCCP.

Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.

V. Barone, M. Biczysko, J. Bloino, 2014, Physical chemistry chemical physics : PCCP.

Anharmonicity Effects in the Vibrational CD Spectra of Propylene Oxide

V. Barone, J. Bloino, C. Merten, 2013 .

Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case

V. Barone, I. Carnimeo, M. Biczysko, 2012 .

Toward anharmonic computations of vibrational spectra for large molecular systems

V. Barone, I. Carnimeo, M. Biczysko, 2012 .

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

F. Lipparini, V. Barone, M. Biczysko, 2012, Physical chemistry chemical physics : PCCP.

A fully automated implementation of VPT2 Infrared intensities

F. Lipparini, V. Barone, J. Bloino, 2010 .

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.

V. Barone, J. Bloino, 2012, The Journal of chemical physics.

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

V. Barone, A. Patti, S. Pedotti, 2019, Physical chemistry chemical physics : PCCP.

A Modern-Fortran Program for Chemical Kinetics on Top of Anharmonic Vibrational Calculations

Vincenzo Barone, Sergio Rampino, Surajit Nandi, 2019, ICCSA.

Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase.

F. Lipparini, V. Barone, C. Cappelli, 2012, The journal of physical chemistry letters.

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

V. Barone, R. Improta, J. Bloino, 2007, The Journal of chemical physics.

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.

V. Barone, C. Cappelli, J. Bloino, 2014, Journal of chemical theory and computation.

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

V. Barone, M. Biczysko, J. Bloino, 2011, The journal of physical chemistry. A.

Vibrationally-resolved electronic spectra in G AUSSIAN 09

V. Barone, M. Biczysko, J. Bloino, 2009 .

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

V. Barone, S. Carlotto, R. Bozio, 2011, Physical chemistry chemical physics : PCCP.

Time-Dependent Formulation of Resonance Raman Optical Activity Spectroscopy.

V. Barone, Alberto Baiardi, J. Bloino, 2018, Journal of chemical theory and computation.

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

V. Barone, C. Cappelli, J. Bloino, 2014, Journal of chemical theory and computation.

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

V. Barone, J. Bloino, F. Vazart, 2015, Inorganic chemistry.

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

V. Barone, Alberto Baiardi, J. Bloino, 2014, Dalton transactions.

General formulation of vibronic spectroscopy in internal coordinates.

V. Barone, Alberto Baiardi, J. Bloino, 2016, The Journal of chemical physics.

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

E. Collini, J. Bloino, A. Pedone, 2020, Physical chemistry chemical physics : PCCP.

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

V. Barone, Alberto Baiardi, J. Bloino, 2015, Journal of chemical theory and computation.

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

V. Barone, M. Biczysko, J. Bloino, 2015, Physical chemistry chemical physics : PCCP.

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

V. Barone, M. Biczysko, J. Bloino, 2010, Physical chemistry chemical physics : PCCP.

Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory

V. Barone, S. Schlücker, J. Bloino, 2021, Journal of Raman Spectroscopy.

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.

V. Barone, M. Biczysko, J. Bloino, 2014, Physical chemistry chemical physics : PCCP.

Role of Host–Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation

V. Barone, J. Bloino, A. Pedone, 2012 .

Unusual binary aggregates of perylene bisimide revealed by their electronic transitions in helium nanodroplets and DFT calculations.

J. Cheeseman, A. LaForge, F. Stienkemeier, 2021, Physical chemistry chemical physics : PCCP.

Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields.

V. Barone, J. Bloino, A. Pucci, 2014, ChemPlusChem.

Supplementary Information

G. A. Petersson, P. Kollman, G. Scuseria, 2021 .

IR and Raman Spectroscopies beyond the Harmonic Approximation: The Second-Order Vibrational Perturbation Theory Formulation

M. Biczysko, J. Bloino, 2013 .

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

V. Barone, M. Biczysko, J. Bloino, 2008, The Journal of chemical physics.

Unraveling the internal conversion process within the Q-bands of a chlorophyll-like-system through surface-hopping molecular dynamics simulations.

E. Collini, J. Bloino, A. Pedone, 2021, The Journal of chemical physics.

Anharmonic Vibrational Raman Optical Activity of Methyloxirane: Theory and Experiment Pushed to the Limits

P. Bouř, Josef Kapitán, J. Bloino, 2022, The journal of physical chemistry letters.

Spectroscopic Characterization of Key Aromatic Molecules: A Route toward The Origin of Life.

T. Murphy, V. Barone, Alberto Baiardi, 2017, The Astronomical journal.

Scissor-like Face to Face π-π Stacking: A Surprising Preference Induced by the Isocyano Group in the Self-Assembled Dimer of Phenyl Isocyanide.

Juncheng Lei, Q. Gou, J. Grabow, 2022, The journal of physical chemistry letters.

Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm–1 for Methyloxirane and Methylthiirane

E. Bodo, J. Bloino, Marco Fusè, 2022, The journal of physical chemistry. A.

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

V. Barone, C. Cappelli, J. Bloino, 2012, Journal of chemical theory and computation.

Mechanistic insights into cobalt(ii/iii)-catalyzed C–H oxidation: a combined theoretical and experimental study

G. A. Petersson, T., R., 2015, Chemical science.

Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene.

V. Barone, J. Bloino, Marco Fusè, 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

J. Bloino, C. Merten, Nora M. Kreienborg, 2019, Physical chemistry chemical physics : PCCP.

Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

M. Biczysko, Alberto Baiardi, J. Bloino, 2016 .

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

V. Barone, M. Biczysko, J. Bloino, 2015, The journal of physical chemistry. A.

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

V. Barone, P. Cimino, M. Biczysko, 2015, Journal of chemical theory and computation.

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

V. Barone, M. Biczysko, J. Bloino, 2013, Journal of chemical theory and computation.

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

V. Barone, Alberto Baiardi, J. Bloino, 2016, Journal of chemical theory and computation.

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

V. Barone, J. Bloino, N. Tasinato, 2019, Chemical reviews.

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

Vincenzo Barone, Julien Bloino, Alberto Baiardi, 2013, Journal of chemical theory and computation.

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

Vincenzo Barone, Fabrizio Santoro, Julien Bloino, 2010 .

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

Vincenzo Barone, Fabrizio Santoro, Julien Bloino, 2009, Journal of chemical theory and computation.

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

J. Bloino, Marco Fusè, Franco Egidi, 2019, Physical chemistry chemical physics : PCCP.

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

V. Barone, J. Bloino, Marco Fusè, 2020, The journal of physical chemistry. A.

Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye

J. Bloino, Marco Fusè, Qin Yang, 2020, Frontiers in Chemistry.

Matrix-isolation and cryosolution-VCD spectra of α-pinene as benchmark for anharmonic vibrational spectra calculations.

J. Bloino, C. Merten, Nora M. Kreienborg, 2023, Physical chemistry chemical physics : PCCP.

Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates

V. Barone, J. Bloino, M. Mendolicchio, 2022, Journal of chemical theory and computation.

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

V. Barone, M. Biczysko, J. Bloino, 2012, Journal of chemical theory and computation.

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

Vincenzo Barone, Alfonso Pedone, Francesco Muniz-Miranda, 2015, Journal of chemical theory and computation.

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

V. Barone, M. Biczysko, J. Bloino, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

An Effective and Automated Processing of Resonances in Vibrational Perturbation Theory Applied to Spectroscopy

J. Bloino, Qin Yang, 2022, The journal of physical chemistry. A.

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

I. Carnimeo, M. Biczysko, J. Bloino, 2017, The journal of physical chemistry. A.

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

V. Barone, I. Carnimeo, M. Biczysko, 2013, The Journal of chemical physics.

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.

V. Barone, R. Improta, J. Bloino, 2008, The Journal of chemical physics.

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

E. Collini, J. Bloino, A. Pedone, 2019, Physical chemistry chemical physics : PCCP.

Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases

V. Barone, M. Biczysko, J. Bloino, 2014 .

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

V. Barone, Alberto Baiardi, J. Bloino, 2014, Chirality.

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

V. Barone, J. Bloino, M. Mendolicchio, 2021, Journal of chemical theory and computation.

Accuracy and Reliability in the Simulation of Vibrational Spectra: A Comprehensive Benchmark of Energies and Intensities Issuing From Generalized Vibrational Perturbation Theory to Second Order (GVPT2)

V. Barone, J. Bloino, M. Mendolicchio, 2021, Frontiers in Astronomy and Space Sciences.

Computational challenges in Astrochemistry

Cristina Puzzarini, Julien Bloino, Malgorzata Biczysko, 2018 .

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

J. Bloino, 2015, The journal of physical chemistry. A.

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

V. Barone, M. Biczysko, J. Bloino, 2014, The Journal of chemical physics.

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

V. Barone, I. Carnimeo, M. Biczysko, 2011, Physical chemistry chemical physics : PCCP.

First principle simulation of vibrationally resolved A2B1←X˜2A1 electronic transition of phenyl radical

V. Barone, M. Biczysko, J. Bloino, 2009 .

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

V. Barone, J. Bloino, Matteo Piccardo, 2015, International journal of quantum chemistry.

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

V. Barone, M. Biczysko, J. Bloino, 2013, Physical chemistry chemical physics : PCCP.

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

L. Bizzocchi, M. Biczysko, J. Grabow, 2018, Astronomy & Astrophysics.

Glycine conformers: a never-ending story?

V. Barone, M. Biczysko, J. Bloino, 2013, Physical chemistry chemical physics : PCCP.

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

M. Pecul, J. Bloino, K. H. Hopmann, 2013, The journal of physical chemistry. B.

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

V. Barone, M. Biczysko, G. Scalmani, 2010, Journal of chemical theory and computation.

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

David B. Williams-Young, V. Barone, M. Frisch, 2017, Journal of chemical theory and computation.

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

V. Barone, J. Bloino, N. Tasinato, 2019, Physical chemistry chemical physics : PCCP.

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

V. Barone, Alberto Baiardi, J. Bloino, 2018, Chirality.

Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection

V. Barone, J. Bloino, N. Tasinato, 2018 .

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

V. Barone, M. Biczysko, J. Bloino, 2009, The journal of physical chemistry. A.

Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems

V. Barone, M. Biczysko, J. Bloino, 2011 .

Validation of the DFT/N07D computational model on the magnetic, vibrational and electronic properties of vinyl radical.

Vincenzo Barone, Julien Bloino, Malgorzata Biczysko, 2010, Physical chemistry chemical physics : PCCP.

Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case

I. Cacelli, G. Prampolini, A. Ferretti, 2012, Theoretical Chemistry Accounts.

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS

V. Barone, M. Biczysko, J. Bloino, 2014, The Astrophysical journal.

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

V. Barone, M. Biczysko, J. Bloino, 2013, The Journal of chemical physics.

Spectroscopic Characterization of Key Aromatic and Heterocyclic Molecules: A Route toward the Origin of Life

T. Murphy, V. Barone, H. Drew, 2017 .

Spectroscopy and Dynamics of Medium-Sized Molecules and Clusters : Theory , Experiment , and Applications ”

V. Barone, M. Biczysko, J. Bloino, 2015 .

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

F. Lipparini, V. Barone, C. Cappelli, 2011, The Journal of chemical physics.

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

V. Barone, Alberto Baiardi, J. Bloino, 2017, Journal of chemical theory and computation.

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

G. Prampolini, V. Barone, S. Monti, 2011, Physical chemistry chemical physics : PCCP.

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

V. Barone, Alberto Baiardi, J. Bloino, 2016, Journal of chemical theory and computation.

Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution.

G. Prampolini, V. Barone, S. Monti, 2010, Physical chemistry chemical physics : PCCP.

Tuning of NMR and EPR parameters by vibrational averaging and environmental effects: an integrated computational approach

J. Tomasi, V. Barone, C. Cappelli, 2013 .

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

Vincenzo Barone, Julien Bloino, Alberto Baiardi, 2014, The Journal of chemical physics.

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

V. Barone, C. Cappelli, J. Bloino, 2013, Chirality.

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

G. Prampolini, V. Barone, S. Monti, 2010, Physical chemistry chemical physics : PCCP.

Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys.126, 084509 (2007)]

V. Barone, R. Improta, J. Bloino, 2007 .

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

J. Bloino, Marco Fusè, Franco Egidi, 2019, Physical chemistry chemical physics : PCCP.

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

V. Barone, J. Bloino, Franco Egidi, 2012, Journal of chemical theory and computation.

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

V. Barone, P. Cimino, M. Biczysko, 2015, Journal of chemical theory and computation.

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

E. Castellucci, M. Biczysko, J. Bloino, 2009, The journal of physical chemistry. A.

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

V. Barone, M. Biczysko, J. Bloino, 2011, The journal of physical chemistry. A.

Development and application of time dependent and time independent models for the study of spectroscopic properties in compounds of biological interest

J. Bloino, 2008 .

Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers

M. Biczysko, J. Bloino, Zhongming Jiang, 2024, J. Comput. Chem..

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

G. Prampolini, V. Barone, S. Monti, 2011, Physical chemistry chemical physics : PCCP.

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

E. Collini, J. Bloino, A. Pedone, 2019, Physical chemistry chemical physics : PCCP.

Ultrafast Photoprotective Properties of the Sunscreening Agent Octocrylene References and Links

G. A. Petersson, G. Scuseria, C. Ballaré, 2022 .