title: Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.
abstract: An ab initio quantum-mechanical theoretical framework is presented to compute the thermal properties of molecular crystals. The present strategy combines dispersion-corrected density-functional-theory (DFT-D), harmonic phonon dispersion, quasi-harmonic approximation to the lattice dynamics for thermal expansion and thermodynamic functions, and quasi-static approximation for anisotropic thermo-elasticity. The proposed scheme is shown to reliably describe thermal properties of the urea molecular crystal by a thorough comparison with experimental data.
authors.affiliation: Dipartimento di Chimica, Università di Torino and Interdepartmental Centre NIS, Nanostructured Interfaces and Surfaces, Via Giuria 5, 10125 Torino, Italy. alessandro.erba@unito.it.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Erba
authors.affiliation: Dipartimento di Chimica, Università di Torino and Interdepartmental Centre NIS, Nanostructured Interfaces and Surfaces, Via Giuria 5, 10125 Torino, Italy. alessandro.erba@unito.it and Laboratório de Combustíveis e Materiais, INCTMN-UFPB, Universidade Federal da Paraíba, CEP 58051-900, João Pessoa, PB, Brazil.
authors.forename: Jefferson
authors.initials: J
authors.lastname: Maul
authors.affiliation: Dipartimento di Chimica, Università di Torino and Interdepartmental Centre NIS, Nanostructured Interfaces and Surfaces, Via Giuria 5, 10125 Torino, Italy. alessandro.erba@unito.it.
authors.forename: Bartolomeo
authors.initials: B
authors.lastname: Civalleri
mesh_terms: D003460:Crystallization; D014508:Urea / Q000737:chemistry*
chemical_list: D014508:Urea