Vincenzo Barone 
Computational Strategies for Spectroscopy [PDF ebook] 
from Small Molecules to Nano Systems

Contributors vii
Preface xi
Introduction to Electron Paramagnetic Resonance 1
Marina Brustolon and Sabine Van Doorslaer
Challenge of Optical Spectroscopies 11
Ermelinda M. S. Maçôas
Quest for Accurate Models: Some Challenges From Gas-Phase Experiments on Medium-Size Molecules and Clusters 25
Maurizio Becucci and Giangaetano Pietraperzia
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
Index 583

VINCENZO BARONE is a Full Professor of Theoretical and Computational Chemistry at the Scuola Normale Superiore in Pisa. He is President of the Italian Chemical Society and a Fellow of the International Academy of Quantum Molecular Sciences. He is the author of nearly 500 publications in international journals, with more than 20, 000 citations, and has given about 150 invited lectures in Italian and foreign institutions.