Search filters

List of works by Vincenzo Barone

A "twist" on the interpretation of the multifluorescence patterns of DASPMI.

scientific article published on 24 September 2015

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

scientific article published on 12 April 2017

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

scientific article published on 14 December 2014

A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants

scientific article published in January 2006

A critical analysis of the structure and vibrational frequencies of F2NO+ and Cl2NO+ from accurate quantum chemical computations

A diabatic electronic state system to describe the internal conversion of azulene

scientific article published on 01 July 2017

A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: general three-layer model, computational implementation and pilot applications

scientific article published in June 2013

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

scientific article published in September 2014

A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations

scientific article published in April 2008

A mean field approach for molecular simulations of fluid systems

scientific article published in April 2005

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 new Gaussian MCTDH program: implementation and validation on the levels of the water and glycine molecules

scientific article published on June 2014

A polarizable continuum approach for the study of heterogeneous dielectric environments

scientific article published in May 2006

A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: analysis of H bonding and bulk effects on spectroscopic properties

scientific article

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

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

scientific article published in August 2006

Ab initio computation of spectroscopic parameters as a tool for the structural elucidation of organic systems

scientific article published in June 2007

Ab initiostudy of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface

article

Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.

scientific article

Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study

scientific article published in November 2004

Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer

scientific article

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 Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model

article

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

scientific article published on 21 October 2021

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 First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

scientific article published on December 2008

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 Infrared (IR) Spectra for Molecules Containing the C≡N Moiety by Anharmonic Computations with the Double Hybrid B2PLYP Density Functional

scientific article published on 13 August 2015

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

scientific article published in June 2015

Accurate and effective calculation of amide proton magnetic shieldings in a calcium binding peptide

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 prediction of bulk properties in hydrogen bonded liquids: amides as case studies.

scientific article

Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals

scientific article published in November 2005

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 steady-state and zero-time fluorescence spectra of large molecules in solution by a first-principle computational method

scientific article published on 4 December 2007

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 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

Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation

scientific article

Acid-base strength and acidochromism of some dimethylamino-azinium iodides. An integrated experimental and theoretical study.

scientific article published on 7 January 2015

An ab initio study of Cu-based delafossites as an alternative to nickel oxide in photocathodes: effects of Mg-doping and surface electronic features

scientific article published in 2018

An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems

scientific article published in October 2013

An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution

scientific article published on December 2010

An integrated computational tool to model the broadening of the absorption bands of flexible dyes in solution: cationic chromophores as test cases

scientific article published on 28 October 2014

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

scientific article published on October 2013

An ultrafast spectroscopic and quantum mechanical investigation of multiple emissions in push-pull pyridinium derivatives bearing different electron donors.

scientific article

Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

scientific article published on 24 September 2015

Analytical second derivatives of the free energy in solution by polarizable continuum models

article

Anharmonic Computations Meet Experiments (IR, Raman, Neutron Diffraction) for Explaining the Behavior of 1,3,5-Tribromo-2,4,6-trimethylbenzene.

scientific article

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

scientific article published on 18 November 2015

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

scientific article published in August 2013

Anharmonicity Effects in IR Spectra of [Re(X)(CO)3(α-diimine)] (α-diimine = 2,2′-bipyridine or pyridylimidazo[1,5-a]pyridine; X = Cl or NCS) Complexes in Ground and Excited Electronic States

scientific article published on 28 September 2015

Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKa calculations and molecular dynamics simulations

article

Assessing the reliability of density functional methods in the conformational study of polypeptides: the treatment of intraresidue nonbonding interactions

scientific article

Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra

scientific article published on 18 May 2017

Assessment of Multi-Scale Approaches for Computing UV-Vis Spectra in Condensed Phases: Toward an Effective yet Reliable Integration of Variational and Perturbative QM/MM Approaches

scientific article published on 17 April 2019

Assessment of a Combined QM/MM Approach for the Study of Large Nitroxide Systems in Vacuo and in Condensed Phases

scientific article published in 1998

Assessment of a computational strategy approaching spectroscopic accuracy for structure, magnetic properties and vibrational frequencies of organic free radicals: the F(2)CN and F(2)BO case

article

Astrochemistry and Astrobiology: Materials Sciencein Wonderland? ⬇️

scientific article published on 21 August 2019

BALOO: A Fast and Versatile Code for Accurate Multireference Variational/Perturbative Calculations.

scientific article published in May 2015

Barrierless photoisomerisation of the "simplest cyanine": joining computational and femtosecond optical spectroscopies to trace the full reaction path

scientific article published in October 2012

Benchmark calculations for molecules in the gas phase: State-of-the-art coupled-cluster computations

article published in 2010

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

scientific article published on 9 October 2015

Binding of Nucleic Acid Components to the Serpentinite-Hosted Hydrothermal Mineral Brucite

scientific article published on 26 July 2018

Breaking the hydrophobicity of the MscL pore: insights into a charge-induced gating mechanism

scientific article

Building cavities in a fluid of spherical or rod-like particles: A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model

article

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

Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case

scientific article published in April 2008

Chain length, temperature and solvent effects on the structural properties of α-aminoisobutyric acid homooligopeptides

scientific article published on 12 July 2016

Characterization and Fate of Hydrogen-Bonded Free-Radical Intermediates and Their Coupling Products from the Hydrogen Atom Transfer Agent 1,8-Naphthalenediol

scientific article published on 06 April 2018

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

Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: effect of protonation of histidine residues

scientific article published on 17 September 2004

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

scientific article published on 25 June 2020

Chemical promenades: Exploring potential-energy surfaces with immersive virtual reality

scientific article published on 14 February 2020

Combining the Fluctuating Charge Method, Non-Periodic Boundary Conditions and Meta-Dynamics: Aqua Ions as case studies

scientific article published on March 2014

Complete structural and magnetic characterization of biological radicals in solution by an integrated quantum mechanical approach: glycyl radical as a case study

scientific article published in October 2004

Computational Chemistry Meets Experiments for Explaining the Behavior of Bibenzyl: A Thermochemical and Spectroscopic (Infrared, Raman, and NMR) Investigation.

scientific article

Computational Evidence Suggests That 1-Chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-Chloroethanol into Acetaldehyde and HCl

scientific article published on 06 March 2019

Computational Investigation on the Spectroscopic Properties of Thiophene Based Europium β-Diketonate Complexes

scientific article published on 01 February 2014

Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach

scientific article published on 18 March 2013

Computational Tools for Structure, Spectroscopy and Thermochemistry

academic chapter

Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra

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

scientific article

Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculations

scientific article published on 8 November 2017

Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases

scholarly article by Roberto Improta et al published October 2001 in Macromolecules

Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

scientific article

Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model

scientific article published in September 2002

Correct Modeling of Cisplatin: a Paradigmatic Case

Correct Modeling of Cisplatin: a Paradigmatic Case.

scientific article published on 30 August 2017

Correction to Semi-Experimental Equilibrium Structure Determinations by Employing B3LYP/SNSD Anharmonic Force Fields: Validation and Application to Semirigid Organic Molecules

scholarly article published in Journal of Physical Chemistry A

Correction to Semiexperimental Equilibrium Structures for Building Blocks of Organic and Biological Molecules: The B2PLYP Route

scientific article published on 27 May 2016

Cyanomethanimine isomers in cold interstellar clouds: insights from electronic structure and kinetic calculations ⬇️

scientific article published on 4 September 2015

DFT description of the magnetic properties and electron localization in dinuclear di-mu-oxo-bridged manganese complexes

scientific article published in November 2002

Density Functional Modeling of Double Exchange Interactions in Transition Metal Complexes. Calculation of the Ground and Excited State Properties of [Fe2(OH)3(tmtacn)2]2+

article published in 1998

Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes

scientific article published in December 2013

Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures.

scientific article published on 24 April 2017

Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates

scientific article published on 06 July 2021

Development and validation of an integrated computational approach for the modeling of cw-ESR spectra of free radicals in solution: p-(methylthio)phenyl nitronylnitroxide in toluene as a case study

scientific article published in December 2006

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

scientific article published on 16 July 2013

Discrete variable representation of the Smoluchowski equation using a sinc basis set.

scientific article published in June 2015

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.

scientific article

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

scientific article

Diving into Chemical Bonding: An Immersive Analysis of the Electron Charge Rearrangement through Virtual Reality

article by Andrea Salvadori et al published 2 October 2018 in Journal of Computational Chemistry

Dual fluorescence through Kasha's rule breaking: an unconventional photomechanism for intracellular probe design

scientific article

Duschinsky, Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Profiles. The Case of Pyrene.

scientific article published on 9 July 2013

Effect of the π Bridge and Acceptor on Intramolecular Charge Transfer in Push-Pull Cationic Chromophores: An Ultrafast Spectroscopic and TD-DFT Computational Study

scientific article published on 26 February 2015

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

Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution

scientific article published in May 2007

Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

scientific article published on 01 March 2019

Efficient Excited-State Symmetry Breaking in a Cationic Quadrupolar System Bearing Diphenylamino Donors

scientific article published on 18 November 2015

Electron transport properties of diarylethene photoswitches by a simplified NEGF-DFT approach.

scientific article

Electronic absorption spectra of pyridine and nicotine in aqueous solution with a combined molecular dynamics and polarizable QM/MM approach

scientific article published on 02 December 2016

Encapsulating Iodine and Copper into Copper(I) Clusters Stabilized by Dichalcogenolate Ligands: Stability, Structure, and Optical Properties

scientific article published on 31 October 2017

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model

scientific article

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

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

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

scholarly article published in Journal of Chemical Physics

Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)]

scientific article published on 14 October 2011

Evidence of variable H-bond network for nitroxide radicals in protic solvents

scientific article published in August 2006

Excited state properties of sizable molecules in solution: from structure to reactivity

Excited states behavior of nucleobases in solution: insights from computational studies

scientific article published on January 2015

Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy

scientific article published on 19 February 2018

Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.

scientific article

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

scientific article published on 16 March 2011

Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

scientific article published on 14 September 2018

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

scientific article published on 07 January 2020

Extension of the AMBER Force Field for Nitroxide Radicals and Combined QM/MM/PCM Approach to the Accurate Determination of EPR Parameters of DMPO-H in Solution.

scientific article published on 15 July 2013

Extension of the AMBER force field to cyclic α,α dialkylated peptides

scientific article published on 10 October 2012

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

scientific article published on 11 August 2010

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

scientific article published on 01 May 2019

First principle simulation of vibrationally resolved A 2 B 1 ← X ˜ 2 A 1 electronic transition of phenyl radical

First-principle molecular dynamics of the Berry pseudorotation: Insights on 19F NMR in SF4

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code.

scientific article published on 21 September 2017

Force Field Parametrization of Metal Ions from Statistical Learning Techniques.

scientific article

Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study

scientific article

From ascorbic acid to furan derivatives: the gas phase acid catalyzed degradation of vitamin C

scientific article published on 01 June 2018

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

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

scientific article

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of Discrete Variable Representation and Generalized Coordinate Methods to Diffusive Problems.

scientific 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 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

General strategy for computing nonlinear optical properties of large neutral and cationic organic chromophores in solution

scientific article published on 4 February 2015

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

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

scientific article published in March 2006

Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization

scientific article published on 21 April 2022

Glycine conformers: a never-ending story?

scientific article published in February 2013

High-Accuracy Vibrational Computations for Transition-Metal Complexes Including Anharmonic Corrections: Ferrocene, Ruthenocene, and Osmocene as Test Cases.

scientific article published on 29 August 2014

Hydration Shell of Antifreeze Proteins: Unveiling the Role of Non-Ice-Binding Surfaces

scientific article published on 19 July 2019

Hydrogen-bonding effects on infrared spectra from anharmonic computations: uracil-water complexes and uracil dimers.

scientific article published on 23 April 2015

Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car–Parrinello molecular dynamics and discrete-continuum approaches

scientific article published in September 2004

Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.

scientific article published on 22 July 2015

Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data

scientific article

Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

scientific article published in February 2008

Implementation of a graphical user interface for the virtual multifrequency spectrometer: The VMS-Draw tool

scientific article published on 18 November 2014

Insight into the mechanism of action of plakortins, simple 1,2-dioxane antimalarials

scientific article published on 16 December 2009

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

scientific article published on 22 December 2015

Integrated approach for modeling the emission fluorescence of 4-(N,N-dimethylamino)benzonitrile in polar environments

scientific article published on 14 June 2008

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

scientific article published in June 2008

Interaction of collagen with chlorosulphonated paraffin tanning agents: Fourier transform infrared spectroscopic analysis and molecular dynamics simulations

scientific article

Interplay of Stereoelectronic Vibrational and Environmental Effects in Tuning Physicochemical Properties of Carbon-Centered Radicals

article

Interplay of intrinsic, environmental, and dynamic effects in tuning the EPR parameters of nitroxides: further insights from an integrated computational approach

scientific article published on 4 July 2007

Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case

scientific article published on 24 February 2010

Interplay of stereoelectronic and enviromental effects in tuning the structural and magnetic properties of a prototypical spin probe: further insights from a first principle dynamical approach

scientific article published in April 2006

Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution

scientific article published in 1997

Laboratory measurements and astronomical search for cyanomethanimine

scientific article published in Astronomy and Astrophysics

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges

scientific article published in March 2009

Magnetic gaps in organic tri-radicals: From a simple model to accurate estimates.

scientific article published in March 2017

Magneto-structural relationships for radical cation and neutral pyridinophane structures with intrabridgehead nitrogen atoms. An integrated experimental and quantum mechanical study.

scientific article

Mapping the many-electron generalised spin-exchange Hamiltonian to accurate post-HF calculations

Mechanistic insights into metal ions transit through threefold ferritin channel

scientific article published on 26 November 2018

Methods for Calculating Partition Functions of Molecules Involving Large Amplitude and/or Anharmonic Motions

scientific article published on 4 February 2016

Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations

Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations

Modeling amino-acid side chain infrared spectra: the case of carboxylic residues

scientific article published on 20 January 2020

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

scientific article published on 08 March 2022

Molecular structure and spectroscopic signatures of acrolein: theory meets experiment

article

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

scientific article published on 01 February 2019

Neutral copper(I) complexes featuring phosphinesulfonate chelates

scientific article published on 9 March 2016

New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

scientific article published in July 2002

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

scientific article published on 17 May 2014

New insights into the vibrational and optical signatures of trans-stilbene via integrated experimental and quantum mechanical approaches

scientific article published on 04 July 2016

Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program.

scientific article

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

scientific article published on 10 February 2017

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

scientific article published on 27 April 2011

Observed and calculated 1H- and 13C-NMR chemical shifts of substituted 5H-pyrido[3,2-a]- and 5H-pyrido[2,3-a]phenoxazin-5-ones and of some 3H-phenoxazin-3-one derivatives

scientific article

On the Calculation of Vibrational Frequencies for Molecules in Solution Beyond the Harmonic Approximation.

scientific 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 interpretation of continuous wave electron spin resonance spectra of tempo-palmitate in 5-cyanobiphenyl

scientific article

On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

scientific article

On the properties of microsolvated molecules in the ground (S0) and excited (S1) states: the anisole-ammonia 1:1 complex

scientific article

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

scientific article

On the stability of X2NO radicals (X = F, Cl, Br, I)

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

Optimization of highly excited matrix product states with an application to vibrational spectroscopy

scientific article published on 7 March 2019

Order parameters of α,ω-diphenylpolyenes in a nematic liquid crystal from an integrated computational and C13 NMR spectroscopic approach

Origin invariance in vibrational resonance Raman optical activity

article

Photoexcitation and relaxation kinetics of molecular systems in solution: towards a complete in silico model

scientific article published on 11 October 2016

Photoinduced symmetry-breaking intramolecular charge transfer in a quadrupolar pyridinium derivative

scientific article published in 2014

Phototransformation of the drug trazodone in aqueous solution

scientific article published in September 2008

Polarizable dielectric model of solvation with inclusion of charge penetration effects

article

Potential-Energy Surfaces for Ring-Puckering Motions of Flexible Cyclic Molecules through Cremer-Pople Coordinates: Computation, Analysis, and Fitting

scientific article published on 19 June 2019

Prediction of the pKaof Carboxylic Acids Using the ab Initio Continuum-Solvation Model PCM-UAHF

article

Presence of two emissive minima in the lowest excited state of a push-pull cationic dye unequivocally proved by femtosecond up-conversion spectroscopy and vibronic quantum-mechanical computations.

scientific article published on 6 May 2015

Properties and Spectroscopies

Proton and Electron Transfer Mechanisms in the Formation of Neutral and Charged Quinhydrone-Like Complexes: A Multilayered Computational Study

scientific article published on November 2014

Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae

scientific article

Quantitative prediction and interpretation of spin energy gaps in polyradicals: the virtual magnetic balance.

scientific article published on 17 March 2017

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

article

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

scientific article published on May 2015

Quantum Dynamics of Ultrafast Photoinduced Processes in Biological Molecules

Quantum dynamics of the ultrafast pi pi*/n pi* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile

scientific article published in October 2009

Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution

scientific article published on 29 February 2008

Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution

scientific article published in February 2002

Reassessment of the Thermodynamic, Kinetic, and Spectroscopic Features of Cyanomethanimine Derivatives: A Full Anharmonic Perturbative Treatment

scientific article published on 01 March 2015

Recent Advances in the Description of Solvent Effects with the Polarizable Continuum Model

article

Red-hair-inspired chromogenic system based on a proton-switched dehydrogenative free-radical coupling.

scientific article published on 17 September 2013

Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory

scientific article published in October 2004

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

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”

Reversible vapochromic response of polymer films doped with a highly emissive molecular rotor

article

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

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

scientific article

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

scientific article published in the Astrophysical Journal

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

Semiexperimental equilibrium structures for building blocks of organic and biological molecules: the B2PLYP route

scientific article published on 31 August 2015

Simulation of Vacuum UV Absorption and Electronic Circular Dichroism Spectra of Methyl Oxirane: The Role of Vibrational Effects

scientific article published on 9 May 2016

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

scientific article published on 3 May 2017

Singlet excited-state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives

scientific article published in January 2006

Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach

scientific article published on 22 February 2006

Solvent effects on the UV (n --> pi*) and NMR (13C and 17O) spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach

scientific article published in January 2005

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

scientific article

Spectroscopic properties in the liquid phase: combining high-level ab initio calculations and classical molecular dynamics

scientific article

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

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

scientific article published in June 2014

Structural and conformational investigation of nemorosone: A combined X-ray and quantum mechanical study

scientific article published in September 2008

Structural features of the carbon-sulfur chemical bond: a semi-experimental perspective.

scientific article published on 28 July 2016

Structural revision of clusianone and 7-epi-clusianone and anti-HIV activity of polyisoprenylated benzophenones

article

Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle.

scientific article published on August 2014

Structural, thermodynamic, and magnetic properties of adducts between TEMPO radical and alcohols in solution: New insights from DFT and discrete–continuum solvent models

scientific article published in February 2006

Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values

scientific article published in 1998

TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes.

scientific article published in July 2015

Tailor-made computational protocols for precise characterization of small biological building blocks using QM and MM approaches.

scientific article published on 9 March 2018

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

scientific article published on 8 January 2016

The Borderline between Reactivity and Pre-reactivity of Binary Mixtures of Gaseous Carboxylic Acids and Alcohols

scientific article published on 2 March 2017

The Genealogical Tree of Ethanol: Gas-phase Formation of Glycolaldehyde, Acetic Acid, and Formic Acid

scientific article published in the Astrophysical Journal

The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?

scientific article published on 7 March 2013

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 Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.

scientific article published on March 2016

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

scientific article published on 01 March 2020

The effects of ferulic acid on β-amyloid fibrillar structures investigated through experimental and computational techniques

scientific article published on 3 January 2013

The electronic structure of the lutein triplet state in plant light-harvesting complex II.

scientific article published on 6 August 2012

The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study

scientific article published on 27 March 2010

The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: a PCM/TD-DFT study.

scientific article published on 30 April 2009

The role of accurate quantum mechanical computations in the assignment of vibrational spectra for unstable free radicals: H2CN and F2CN as test cases

article

The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states

article by Vincenzo Barone et al published May 2008 in Chemical Physics

The role of the multiconfigurational character of nitronyl-nitroxide in the singlet-triplet energy gap of its diradicals

scientific article published on 01 July 2018

Theoretical Insights on the Chemical Reactivity of Metalloporphyrins Using Density Functional Theory

Theoretical Study of the Addition of Hydrogen Cyanide to Methanimine in the Gas Phase and in Aqueous Solution

article

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

scientific article

Theoretical evidence of metal-induced structural distortions in a series of bipyrimidine-based ligands

scientific article published on 01 December 2014

Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents

scientific article published on 5 December 2003

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

scientific article published on 7 July 2010

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

Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone

scientific article published in April 2009

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

Theory meets experiment for unravelling the C1s X-ray photoelectron spectra of pyridine, 2-fluoropyridine, and 2,6-difluoropyridine

scientific article published on 01 September 2019

Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution

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

Time-dependent density functional theory for molecules in liquid solutions

article published in 2001

Time-dependent formulation of Resonance Raman Optical Activity spectroscopy

scientific article published on 09 November 2018

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

scientific article published on 21 June 2012

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 a General Yet Effective Computational Approach for Diffusive Problems: Variable Diffusion Tensor and DVR Solution of the Smoluchowski Equation along a General One-Dimensional Coordinate

scientific article published on 12 July 2016

Toward an integrated computational approach to CW-ESR spectra of free radicals

scientific article published on 8 August 2006

Toward anharmonic computations of vibrational spectra for large molecular systems

article

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

scientific article published in August 2007

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

Toward spectroscopic studies of biologically relevant systems: Vibrational spectrum of adenine as a test case for performances of long-range/dispersion corrected density functionals

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

scientific article

Towards the SMART workflow system for computational spectroscopy

scientific article published on 16 October 2018

Towards the Understanding of the Excited State Dynamics of Nucleic Acids: Solvent and Stacking Effect on the Photophysical Behavior of Nucleobases

Trichocyanines: a Red-Hair-Inspired Modular Platform for Dye-Based One-Time-Pad Molecular Cryptography.

scientific article published on 5 February 2015

Tuning dispersion correction in DFT-D2 for metal-molecule interactions: A tailored reparameterization strategy for the adsorption of aromatic systems on Ag(1 1 1)

scientific article published in February 2018

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

scientific article published on 16 May 2013

Tuning of dye optical properties by environmental effects: a QM/MM and experimental study.

scientific article published on 22 March 2016

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models

scientific article published on 01 September 2019

Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties

scientific article published on 14 May 2018

UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach

Ultrasound-induced transformation of fluorescent organic nanoparticles from a molecular rotor into rhomboidal nanocrystals with enhanced emission

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

Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations

scientific article

Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)(n) polypeptides

scientific article published in July 2002

Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study

scientific article published on 27 January 2010

Unraveling the peculiar modus operandi of a new class of solvatochromic fluorescent molecular rotors by spectroscopic and quantum mechanical methods

Unraveling the role of stereo-electronic, dynamical, and environmental effects in tuning the structure and magnetic properties of glycine radical in aqueous solution at different pH values

scientific article published on 16 November 2007

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm

scientific article published on 01 September 2020

Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy

scientific article published on 8 July 2010

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

Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-Tensors

scientific article published in January 2009

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

scientific article

Vapochromic Behaviour of Polycarbonate Films Doped with a Luminescent Molecular Rotor

scientific article published on April 2016

Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model

scientific article

Vibrational Density Matrix Renormalization Group

scientific article

Vibrational computations beyond the harmonic approximation: performances of the B3LYP density functional for semirigid molecules

scientific article published in March 2005

Vibrationally resolved NEXAFS at C and N K-edges of pyridine, 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental and theoretical assessment

scientific article published in November 2015

Vibronic Coupling Dominates the Electronic Circular Dichroism of the Benzene Chromophore 1Lb band

scientific article published on 12 July 2013

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

Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case

scientific article published in December 2009

Vibronically resolved electronic circular dichroism spectra of (R)-(+)-3-methylcyclopentanone: a theoretical study

scientific article

Virtual Eyes Designed for Quantitative Spectroscopy of Inorganic Complexes: Vibronic Signatures in the Phosphorescence Spectra of Terpyridine Derivatives

scientific article published on 04 December 2014

Virtual eyes for technology and cultural heritage: toward computational strategy for new and old indigo-based dyes

scientific article published on 11 November 2015

Vitamin C: an experimental and theoretical study on the gas-phase structure and ion energetics of protonated ascorbic acid.

scientific article published on 7 September 2016

Weakened Sustained Attention and Increased Cognitive Effort after Total Sleep Deprivation: A Virtual Reality Ecological Study

scientific article published in 2022

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

Paulina is supported by:

About Paulina

Help