04/12/2019
CRYSTAL17 has been recently used to study many different materials for various applications: from molecular crystals to hybrid materials, from metal-organic frameworks to covalent organic frameworks, from structural and vibrational properties to electronic and non-linear optical properties, from phase transitions to polymorphism, from electronics to sensoring?
Here is a selection of some recent works that use
CRYSTAL17:
Effect of Conformation on Electron Localization and Delocalization in Infinite Helical Chains [X(CH3)2]∞ (X = Si, Ge, Sn, and Pb)
J. Am. Chem. Soc. 2019, 141, 13101-13113
Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites
Nature Materials 2019, 18, 349–356
Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption
J. Am. Chem. Soc. 2019, 141, 12, 5005-5013
Mapping the polymorphic transformation gateway vibration in crystalline 1,2,4,5-tetrabromobenzene
Chem. Sci., 2019, 10, 1332
Design and synthesis of two-dimensional covalent organic frameworks with four-arm cores: prediction of remarkable ambipolar charge-transport properties
Mater. Horiz., 2019,6, 1868-1876
Periodic DFT Study of the Effects of Co-Crystallization on a N-Salicylideneaniline Molecular Switch
Metal-free perovskites for non linear optical materials
Chem. Sci., 2019, 10, 8187
Lattice dynamical properties of antiferromagnetic MnO, CoO, and NiO, and the lattice thermal conductivity of NiO
Phys. Rev. B 2019, 100, 144307
Field-effect-driven half-metallic multilayer graphene
Phys. Rev. B 2018, 98, 075418 « News archive