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GDCh-Kolloquium


6.5.2019 17:15, Raum: T-1004
Prof. Dr. Rainer Pöttgen (Universität Münster)
Ordnung in intermetallischen Phasen
20.5.2019 17:15, Raum: T-1004
Prof. Dr. Holger Kohlmann (Universität Leipzig)
Intermetallische Verbindungen und Wasserstoff – ein subtiles Spiel der Redoxchemie
3.6.2019 17:15, Raum: T-1004
Prof. Dr. Wolfgang Tremel (Johannes Gutenberg-Universität)
Funktionalisierte Nanopartikel: Synthese und Anwendungen
24.6.2019 17:15, Raum: T-1004
Prof. Robert Dovesi (Università degli Studi di Torino)
The role of simulation in the characterization of perfect and defective crystalline compounds

The rapidly increasing power of computers and supercomputers, and the growing generality, numerical stability and robustness of the quantum mechanical ab initio software, permit to consider simulation as a complementary, and often alternative, tool for the simulation of the properties of perfect and defective crystalline systems. A first set of examples refer to the tensorial properties of crystalline compounds, computed with the CRYSTAL code [1]: elastic, piezoelectric[2], photoelastic, piezo-optic [3], as well as first and second hyperpolarizability tensors [4], crucial for investigating and understanding non-linear optical phenomena. The special role of the simulation of the IR and Raman spectra of solids will be underlined[5]. It is shown that very large systems, such as simple proteins, can be investigated in the bulk phase [6]. A second set of examples will refer to local and extensive defects [7], such as solid solutions [8], surfaces and local imperfections.

[1] R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I. Bush, Ph. D'Arco, M. Llunell, M. Causà, Y. Noel, L. Maschio, A. Erba, M. Rérat, S. Casassa, CRYSTAL17 User’s manual, Università di Torino, 2017. R. Dovesi, A. Erba, R. Orlando, C.M. Zicovich Wilson, B. Civalleri, L. Maschio, M. Rérat, S. Casassa,J. Baima, S. Salustro, B. Kirtman, Condensed Matter Quantum Mechanical Simulation with Crystal WIREs Comput. Mol. Sci. (2018), 8:e, 1360

[2] J. Baima, A. Erba, L. Maschio, C.M. Zicovich Wilson, R. Dovesi, B. Kirtman, Direct Piezoelectric Tensor of 3D Periodic Systems Through a Coupled Perturbed Hartree-Fock/Khon Sham Method, Int. J. Res. Phys. Chem. Chem. Phys. (2016), 719-736.

[3] A. Erba, M.T. Ruggiero, T.M. Korter, R. Dovesi, Piezo.optic tensor of crystals from quantum mechanical calculations, J. Chem. Phys., 143 (2015), 144504

[4] S. Salustro, L. Maschio, B. Kirtman, M. Rérat, R. Dovesi, Third Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals, J. Phys. Chem. C, 120 (2016), 6756-6761.

[5] J. Baima, A. Zelferino, P. Olivero, A. Erba, R. Dovesi, Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum mechanical calculations, Phys. Chem. Chem . Phys. 18 (2016), 1961-1968.

[6] M. Delle Piane, M. Corno, R. Orlando, R. Dovesi, P.Ugliengo, Elucidating the fundamental forces in protein crystal formation: the case of crambin, Chemical Science, 7 (2016) 1496-1507.

[7] S. Salustro, F. Colasuonno, A.M. Ferrari, M. D’Amore, W. Mackrodt, R. Dovesi Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis.Carbon, 146 (2019), 709-716

[8] V. Lacivita, Ph. D’Arco, R. Orlando, R. Dovesi A. Meyer, Anomalous birefringence in andradite-grossulatr solid solutions: a quantum mechanical approach, Phys. Chem. Minerals 40 (2013), 781-788.

8.7.2019 17:15, Raum: T-1004
Prof. Dr. Piero Macchi (University of Bern)
Chemical Bonding, Material Properties and Reactions in Molecular Crystals at High Pressure

Die Vorträge finden im Hörsaalzentrum Physik (Gebäude T) statt.