Publications

The research leading to these results has received funding from the European Union's Seventh Framework Programme (FP7/2007-2013) under grant agreement No ERC-2012-AdG-320951-DREAMS.

20140

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

Alberto Baiardi, Julien Bloino and Vincenzo Barone
J. Chem. Phys141, 114108 (2014)

31. Accurate spectroscopic characterization of protonated oxirane: A potential prebiotic species in titan's atmosphere

Cristina Puzzarini, Ashraf Ali, Malgorzata Biczysko andVincenzo Barone

Astrophysical Journal 792, 118 (2014)

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

Pierpaolo Minei, Matthias Koenig, Antonella Battisti, Muzaffer Ahmad, Vincenzo Barone, Tomas Torres, Dirk M. Guldi, Giuseppe Brancato, Giovanni Bottari and Andrea Pucci

Journal of Materials Chemistry C 29224-9232 (2014)

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

Alberto Baiardi, Camille Latouche, Julien Bloino and Vincenzo Barone

Dalton Transactions 4317610-176 14 (2014)

28. A new Gaussian MCTDH program: Implementation and validation on the levels of the water and glycine molecules

Dimitrios Skouteris and Vincenzo Barone

J. Chem. Phys. 140, 244104 (2014) 

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

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini

J. Chem. Phys. 141, 034107 (2014)

26. Combining the Fluctuating Charge Method, Non-periodic Boundary Conditions and Meta-dynamics: Aqua Ions as Case Studies

Giordano Mancini, Giuseppe Brancato and Vincenzo Barone

J. Chem. Theory Comput., 10, 1150−1163 (2014)

25. Structural, Dynamic and Photophysical Properties of a Fluorescent Dye Incorporated in an Amorphous Hydrophobic Polymer Bundle

Nicola De Mitri, Giacomo Prampolini, Susanna Monti, Vincenzo Barone

Phys.Chem.Chem.Phys., 16, 16573 (2014)

24. Molecular Structure and Spectroscopic Signatures of Acrolein: theory meets experiment.

Cristina Puzzarini, Emanuele Penocchio, Malgorzata Biczysko, and Vincenzo Barone

J. Phys. Chem. A,  DOI: 10.1021/jp503672g|

23. Evidences of long lived cages in functionalized polymers: Effects on chromophore dynamic and spectroscopic properties

Giacomo Prampolini, Susanna Monti, Nicola De Mitri, Vincenzo Barone

Chem. Phys. Lett., 601, 134–138 (2014)

22. New Developments of a Multifrequency Virtual Spectrometer: Stereo-Electronic, Dynamical, and Environmental Effects on Chiroptical Spectra.

Vincenzo Barone, Alberto Baiardi and Julien Bloino

Chirality, DOI: 10.1002/chir.22325

21. Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

Franco Egidi, Tommaso Giovannini, Matteo Piccardo, Julien Bloino, Chiara Cappelli, and Vincenzo Barone
J. Chem. Theory Comput., 10, 2456−2464 (2014)

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

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Luciano Carta, Alfonso Pedone

Computational and Theoretical Chemistry, 1037,  35–48 (2014)

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

Cristina Puzzarini, Malgorzata Biczysko, Julien Bloino, and Vincenzo Barone

ApJ, 785, 107 (2014)

18. Dispersion corrected DFT approaches for Anharmonic Vibrational Frequency Calculations: Nucleobases and their Dimers

Teresa Fornaro, Malgorzata Biczysko, Susanna Monti and Vincenzo Barone  

 

Phys. Chem. Chem. Phys., 16, 10112-10128 (2014)

17. 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

J. Chem. Theory Comput., 10, 346–363 (2014)

16. Accurate Characterization of the Peptide Linkage in the Gas Phase: A Joint Quantum-Chemical and Rotational Spectroscopy Study of the Glycine Dipeptide Analogue

J. Phys. Chem. Lett., 5, 534–540 (2014)

15. 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

Luciano Carta, Malgorzata Biczysko, Julien Bloino, Daniele Licari and Vincenzo Barone 

 

Phys. Chem. Chem. Phys.,16, 2897-2911 (2014)

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

Vincenzo Barone, Malgorzata Biczysko and Julien Bloino   
 

Phys. Chem. Chem. Phys., 16, 1759-1787 (2014)  Perspective

2013

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

Andrea Pietropolli Charmet , Paolo Stoppa , Nicola Tasinato , Santi Giorgianni , Vincenzo Barone , Malgorzata Biczysko , Julien Bloino , Chiara Cappelli , Ivan Carnimeo  and Cristina Puzzarini

J. Chem. Phys. 139 , 164302 (2013)

12. In Silico Study of Molecular-Engineered Nanodevices: A Lockable Light-Driven Motor in Dichloromethane Solution

J. Phys. Chem. Lett., 4, 3885–3890 (2013)

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

Nicola De Mitri , Susanna Monti , Giacomo Prampolini , and Vincenzo Barone

J. Chem. Theory Comput., 9, 4507–4516 (2013)

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

Sonja Grubisic,   Giuseppe Brancato and   Vincenzo Barone 

Phys. Chem. Chem. Phys. 15, 17395-17407 (2013)

9. Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

Ivan Carnimeo, Cristina Puzzarini, Nicola Tasinato, Paolo Stoppa, Andrea Pietropolli Charmet, Malgorzata Biczysko, Chiara Cappelli, and Vincenzo Barone

J. Chem. Phys. 139, 074310 (2013)

8. Accurate molecular structure and spectroscopic properties for nucleobases: A combined computational - microwave investigation of 2-thiouracil as a case study

Cristina Puzzarini,   Malgorzata Biczysko,   Vincenzo Barone,   Isabel Peña,   Carlos Cabezas and   Jose Luis Alonso 

Phys. Chem. Chem. Phys. 15, 16965-16975 (2013)

7. A general time dependent approach to vibronic spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects

Alberto Baiardi, Julien Bloino, and Vincenzo Barone

J. Chem. Theory Comput. 9, 4097–4115 (2013)

6. Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine

Franco Egidi,  Julien Bloino, Chiara Cappelli, and Vincenzo Barone

Chirality, 11, 701-708 (2013)

5. 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

J. Chem. Theory Comput., 9, 3626–3636 (2013)

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

J. Chem. Theory Comput. 9, 3035–3042 (2013)

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

Vincenzo Barone, Malgorzata Biczysko, Julien Bloino, Franco Egidi, and Cristina Puzzarini
J. Chem. Phys. 138, 234303 (2013)
 

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

 
Vincenzo Barone, Malgorzata Biczysko, Julien Bloino and Cristina Puzzarini
 
Phys. Chem. Chem. Phys., 2013,15, 10094-10111