Computational Strategies for Spectroscopy from Small Molecules to Nano Systems 1st Edition by Vincenzo Barone ISBN 0470470178 9780470470176

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ISBN 10: 0470470178 
ISBN 13: 9780470470176
Author: Vincenzo Barone

This document begins with a section outlining key features, including main achievements, language skills, and bibliometric data. It is followed by a concise CV containing full personal information, a brief overview of scientific activities, management experience (highlighting roles in national and international research and academic institutions), and evaluation activities within both national and international contexts. Finally, the document presents the general principles that have guided Barone’s career, emphasizing the strong connection between frontier research and technological transfer as a vital means of advancing into the future while maintaining competitiveness.

Computational Strategies for Spectroscopy from Small Molecules to Nano Systems 1st Table of contents:

Part I Electronic and Spin States

1 UV–Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods 39
Roberto Improta

2 Response Function Theory Computational Approaches to Linear and Nonlinear Optical Spectroscopy 77
Antonio Rizzo, Sonia Coriani, and Kenneth Ruud

3 Computational X-Ray Spectroscopy 137
Vincenzo Carravetta and Hans Ågren

4 Magnetic Resonance Spectroscopy: Singlet and Doublet Electronic States 207
Alfonso Pedone and Orlando Crescenzi

5 Application of Computational Spectroscopy to Silicon Nanocrystals: Tight-Binding Approach 249
Fabio Trani

Part IIA Effects Related to Nuclear Motions: Time-Independent Models

6 Computational Approach to Rotational Spectroscopy 263
Cristina Puzzarini

7 Time-Independent Approach to Vibrational Spectroscopies 309
Chiara Cappelli and Malgorzata Biczysko

8 Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems 361
Malgorzata Biczysko, Julien Bloino, Fabrizio Santoro, and Vincenzo Barone

Part IIB Effects Related to Nuclear Motions: Time-Dependent Models

9 Efficient Methods for Computation of Ultrafast Time- and Frequency-Resolved Spectroscopic Signals 447
Maxim F. Gelin, Wolfgang Domcke, and Dassia Egorova

10 Time-Dependent Approaches to Calculation of Steady-State Vibronic Spectra: From Fully Quantum to Classical Approaches 475
Alessandro Lami and Fabrizio Santoro

11 Computational Spectroscopy by Classical Time-Dependent Approaches 517
Giuseppe Brancato and Nadia Rega

12 Stochastic Methods for Magnetic Resonance Spectroscopies 549
Antonino Polimeno, Vincenzo Barone, and Jack H. Freed

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Tags: Vincenzo Barone, Computational Strategies, Spectroscopy, Nano