6. References

1

TURBOMOLE V6.2 2010, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.

2

Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, and Roland Lindh. Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table. J. Comput. Chem., 37(5):506–541, 2 2016. URL: http://doi.wiley.com/10.1002/jcc.24221, doi:10.1002/jcc.24221.

3

B. Aradi, B. Hourahine, and Th. Frauenheim. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method. J. Phys. Chem. B A, 111(26):5678–5684, 2007. doi:10.1021/jp070186p.

4

Juan Aragó and Alessandro Troisi. Dynamics of the Excitonic Coupling in Organic Crystals. Phys. Rev. Lett., 114(2):026402, 1 2015. URL: https://link.aps.org/doi/10.1103/PhysRevLett.114.026402, doi:10.1103/PhysRevLett.114.026402.

5

Rachel Crespo-Otero and Mario Barbatti. Spectrum Simulation and Decomposition With Nuclear Ensemble: Formal Derivation and Application to Benzene, Furan and 2-Phenylfuran. Theor. Chem. Acc., 131(6):1237, 6 2012. URL: http://link.springer.com/10.1007/s00214-012-1237-4, doi:10.1007/s00214-012-1237-4.

6

Stefan Dapprich, István Komáromi, K.Suzie Byun, Keiji Morokuma, and Michael J. Frisch. A New ONIOM Implementation in Gaussian98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives. Theochem, 461-462:1–21, 4 1999. URL: http://linkinghub.elsevier.com/retrieve/pii/S0166128098004758, doi:10.1016/S0166-1280(98)00475-8.

7

Stephen E Derenzo, Mattias K Klintenberg, and Marvin J Weber. Determining Point Charge Arrays That Produce Accurate Ionic Crystal Fields for Atomic Cluster Calculations. J. Chem. Phys., 112(5):2074–2081, 2 2000. URL: http://10.0.4.39/1.480776%5Cnpapers3://publication/uuid/8C7829E9-67D7-47CA-BE88-0038C9769774 http://aip.scitation.org/doi/10.1063/1.480776, doi:10.1063/1.480776.

8

Michael Dommett, Miguel Rivera, and Rachel Crespo-Otero. How Inter- And Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer. J. Phys. Chem. Lett., 8(24):6148–6153, 12 2017. URL: http://pubs.acs.org/doi/10.1021/acs.jpclett.7b02893, doi:10.1021/acs.jpclett.7b02893.

9

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox. Gaussian09 revision e.01. Gaussian Inc. Wallingford CT 2009.

10

Graeme Henkelman, Andri Arnaldsson, and Hannes Jónsson. A Fast and Robust Algorithm for Bader Decomposition of Charge Density. Comput. Mater. Sci., 36(3):354–360, 6 2006. URL: http://linkinghub.elsevier.com/retrieve/pii/S0927025605001849, doi:10.1016/j.commatsci.2005.04.010.

11

Stéphane Humbel, Stefan Sieber, and Keiji Morokuma. The IMOMO Method: Integration of Different Levels of Molecular Orbital Approximations for Geometry Optimization of Large Systems: Test for N ‐butane Conformation and S N 2 Reaction: RCl+Cl −. J. Chem. Phys., 105(5):1959–1967, 8 1996. URL: http://scitation.aip.org/content/aip/journal/jcp/105/5/10.1063/1.472065 http://aip.scitation.org/doi/10.1063/1.472065, doi:10.1063/1.472065.

12

Lev Kantorovich. Quantum Theory of the Solid State: An Introduction. Springer Netherlands, Dordrecht, 2004. ISBN 978-1-4020-2153-4. URL: http://link.springer.com/10.1007/978-1-4020-2154-1, doi:10.1007/978-1-4020-2154-1.

13

Charles Kittel. Introduction to Solid State Physics. Volume 8th ed. John Wiley & Sons, Inc., New York, 2005. ISBN 9788126510450.

14

M. Klintenberg, S.E. Derenzo, and M.J. Weber. Accurate Crystal Fields for Embedded Cluster Calculations. Comput. Phys. Commun., 131(1-2):120–128, 9 2000. URL: http://linkinghub.elsevier.com/retrieve/pii/S0010465500000710, doi:10.1016/S0010-4655(00)00071-0.

15

Benjamin G. Levine, Joshua D. Coe, and Todd J. Martínez. Optimizing Conical Intersections Without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2). J. Phys. Chem. B, 112(2):405–413, 1 2008. URL: http://pubs.acs.org/doi/abs/10.1021/jp0761618, doi:10.1021/jp0761618.

16

Feliu Maseras and Keiji Morokuma. IMOMM: A New Integratedab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. J. Comput. Chem., 16(9):1170–1179, 1995. URL: http://dx.doi.org/10.1002/jcc.540160911{\%}5Cnhttp://doi.wiley.com/10.1002/jcc.540160911, doi:10.1002/jcc.540160911.

17

Davide Presti, Fréderic Labat, Alfonso Pedone, Michael J. Frisch, Hrant P. Hratchian, Ilaria Ciofini, Maria Cristina Menziani, and Carlo Adamo. Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline as a Case Study. J. Chem. Theory Comput., 10(12):5577–5585, 12 2014. URL: http://pubs.acs.org/doi/10.1021/ct500868s, doi:10.1021/ct500868s.

18

Davide Presti, Frédéric Labat, Alfonso Pedone, Michael J. Frisch, Hrant P. Hratchian, Ilaria Ciofini, Maria Cristina Menziani, and Carlo Adamo. Modeling Emission Features of Salicylidene Aniline Molecular Crystals: A QM/QM’ Approach. J. Comput. Chem., 37(9):861–870, 4 2016. URL: http://www.nature.com/articles/ncomms7215 http://doi.wiley.com/10.1002/jcc.24282, doi:10.1002/jcc.24282.

19

Davide Presti, Alfonso Pedone, Ilaria Ciofini, Frédéric Labat, Maria Cristina Menziani, and Carlo Adamo. Optical Properties of the Dibenzothiazolylphenol Molecular Crystals Through ONIOM Calculations: The Effect of the Electrostatic Embedding Scheme. Theor. Chem. Acc., 135(4):86, 4 2016. URL: http://link.springer.com/10.1007/s00214-016-1808-x, doi:10.1007/s00214-016-1808-x.

20

Davide Presti, Liam Wilbraham, Cecilia Targa, Frédéric Labat, Alfonso Pedone, Maria Cristina Menziani, Ilaria Ciofini, and Carlo Adamo. Understanding Aggregation-Induced Emission in Molecular Crystals: Insights From Theory. J. Phys. Chem. C, 121(10):5747–5752, 3 2017. URL: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00488 http://pubs.acs.org/doi/10.1021/acs.jpcc.7b00488, doi:10.1021/acs.jpcc.7b00488.

21

Kakali Sen, Rachel Crespo-Otero, Oliver Weingart, Walter Thiel, and Mario Barbatti. Interfacial states in donor-acceptor organic heterojunctions: Computational insights into thiophene-oligomer/fullerene junctions. J. Chem. Theory Comput., 9(1):533–542, 2013. doi:10.1021/ct300844y.

22

Johannes Weber and Jörn Schmedt auf der Günne. Calculation of NMR Parameters in Ionic Solids by an Improved Self-Consistent Embedded Cluster Method. Phys. Chem. Chem. Phys., 12(3):583–603, 2010. URL: http://xlink.rsc.org/?DOI=B909870D, doi:10.1039/B909870D.

23

Liam Wilbraham, Carlo Adamo, Frédéric Labat, and Ilaria Ciofini. Electrostatic Embedding to Model the Impact of Environment on Photophysical Properties of Molecular Crystals: A Self-Consistent Charge Adjustment Procedure. J. Chem. Theory Comput., 12(7):3316–3324, 7 2016. URL: http://pubs.acs.org/doi/10.1021/acs.jctc.6b00263, doi:10.1021/acs.jctc.6b00263.