Work Package II: TIME-simulation of spectroscopic signals

Task 5. Development of effective and general vibronic anharmonic time-independent (TI) and time-dependent (TD) models for short-time processes

Task 6. Classical time-dependent methods for short- and medium-range processes

Task 7. Time-dependent methods for slow motions

Task 8. Time-multiscale and/or TI/TD integration

Task 9. Code integration in a general problem-solving environment with the goal of higher efficiency, reliability and versatility of the overall computational process.

Publications

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)

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)

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

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)

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

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

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

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)

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)

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)

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)

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)

Presentations

Vincenzo Barone – ERC Advanced Grant- Invited Talk «Toward a multifrequency virtual spectrometer»
II Congresso DCTC , PADOVA, 20-22 FEBBRAIO 2013

Vincenzo Barone “Implementation, validation, and applications of a virtual spectrophotometer “

TD-DFT (Time-Dependent Density Functional Theory ) conference, Nantes, April 23-26 2013

 Vincenzo Barone "Virtual Instruments for Molecular Properties: a Multi-Frequency Spectrometer"

“7th Molecular Quantum Mechanics 2013”, Lugano, June 2-7, 2013