Y. Sagara, T. Kato, V. S. Padalkar, and S. Seki, Mechanically Induced Luminescence Changes in Molecular Assemblies Excited-State Intramolecular Proton- Transfer (ESIPT)-Inspired Solid State Emitters, 169?202. (3) Gong, pp.605-610, 2009.

B. 4. Tang, Y. Hong, J. W. Lam, B. Tang, R. Bertoni et al., Aggregation-Induced Emission, Collet, E. Ultrafast Light-Induced Spin-State Trapping Photophysics Investigated in Fe(phen) 2 (NCS) 2 Spin- Crossover Crystal, pp.774-781, 2009.
DOI : 10.1055/s-0029-1218183

I. Ciofini, M. C. Menziani, and C. Adamo, Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline as a Case Study, 5577?5585. (7) Irie, M. Photochromism of Diarylethene Molecules and Crystals

R. Cammi, The Interplay between State Specific Approaches and a TD-DFT Description, Electronic Excitations in Solution 5782?5790. (11) Scalmani

V. Barone, 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, J. Chem

P. Miertus?, S. Scrocco, E. Tomasi, J. Bernasconi, L. Orlando et al., Electrostatic Interaction of a Solute with a Continuum. A Direct Utilizaion of Ab Initio Molecular Potentials for the Prevision of Solvent Effects, 117?129. (13), pp.94107-94119, 1981.

R. Dovesi, N. M. Harrison, R. Orlando, R. Dovesi, A. M. Ferrari et al., The Calculation of Static Polarizabilities of 1?3D Periodic Compounds. The Implementation in the CRYSTAL Code Ab Initio Calculation of the Ultraviolet?Visible (UV-Vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids Time-Dependent Density-Functional Theory in the Projector Augmented-Wave Method turboTDDFT?A Code for the Simulation of Molecular Spectra Using the Liouville?Lanczos Approach to Time-Dependent Density- Functional Perturbation Theory, First-Principles Optical Response of Semiconductors and Oxide Materials, pp.1450-1459, 2008.

I. Ciofini, C. Menziani, M. Adamo, C. A. Qm, D. Qm-'approach-jacquemin et al., Excited-State Calculations with TD-DFT: From Benchmarks to Simulations in Complex Environments Prussian Blue Analogue CsFe[Cr(CN) 6 ] as a Matrix for the Fe(II) Spin-Crossover Energetics of [Fe(NCH) 6 ] 2+ Via CASPT2 Calculations: A Spin- Crossover Perspective Schmedt Auf der Gu? nne, J. Calculation of NMR Parameters in Ionic Solids by an Improved Self-Consistent Embedded Cluster Method The Calculation of 13 C Chemical Shielding Tensors in Ionic Compounds Utilizing Point Charge Arrays Obtained from Ewald Lattice Sums, Modeling Emission Features of Salicylidene Aniline Molecular Crystals 2327?2333. (22) Weber24) Ciofini, I.; Illas, F.; Adamo, C. Performance of the ?-Dependent Functionals in Predicting the Magnetic Coupling of Ionic Antiferromagnetic Insulators, pp.16987-11106, 2001.

S. E. Derenzo, M. K. Klintenberg, M. J. Weber, M. Savarese, P. A. Netti et al., Determining Point Charge Arrays That Produce Accurate Ionic Crystal Fields for Atomic Cluster Calculations Ciofini, I. Exploring the Metric of Excited State Proton Transfer Reactions, Journal of Chemical Theory and Computation Article DOI: 10.1021 16165?16173. (27) Wilbraham Ciofini, I. Describing Excited State Intramolecular Proton Transfer in Dual Emissive Systems: A Density Functional Theory Based Analysis. J, pp.3316-3324, 2000.
DOI : 10.1063/1.480776

W. Hu, P. Chou, and R. Dovesi, Optically Triggered Stepwise Double-Proton Transfer in an Intramolecular Proton Relay: A Case Study of 1,8- Dihydroxy-2-Naphthaldehyde, J. Am. Chem. Soc, vol.2015, issue.13729, 14349.

D. 'arco, P. Vosko, S. H. Wilk, L. Nusair, M. Lee et al., CRYSTAL14: A Program for the Ab Initio Investigation of Crystalline Solids Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis Development of the Colle? Salvetti Correlation-Energy Formula into a Functional of the Electron Density (32) Becke, A. D. Density-Functional thermochemistry. III. The Role of Exact Exchange, 33) Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction. J. Comput, pp.1287-1317, 1980.

C. Derenzo, S. E. Weber, M. J. Frisch, and M. G. , Accurate Crystal Fields for Embedded Cluster Calculations, Comput. Phys. Commun. J.; Trucks, G. W, vol.27, issue.131, pp.120-128, 2000.

A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin et al., Gaussian 09 A New ONIOM Implementation in Gaussian98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives Hartree?Fock Perturbed-Cluster Treatment of Local Defects in Crystals. I. The EMBED Program: General Features, 1?21. (37) Pisani, pp.461-462, 1994.