DFT

Curvature-induced vitrification & polymorphism in corannulene, the simplest geodesic polyarene
Fast scanning calorimetry and single-crystal synchrotron diffraction have been used to explore the regimes of stability and …
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Molecular Derailment via Pressurization in Methylammonium Lead Iodide
Hybrid organic–inorganic perovskites combine outstanding optoelectronic properties with low‐cost fabrication, yet their structural …
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Soft Modes and Localized Excitations in Metal Halide Perovskites: Insights from Heat Capacity
Metal halide perovskites (MHPs) hold great potential to integrate future mass-produced photovoltaic technologies owing to their …
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Methylammonium Lead Iodide across Physical Space: Phase Boundaries and Structural Collapse
Hybrid perovskites exhibit complex structures and phase behavior under different thermodynamic conditions and chemical environments, …
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Role of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis
The radical character of molecules exhibiting singlet fission is related to the energy level matching relationships that facilitate …
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Spin Mixing in Intramolecular Singlet Fission: A First-Principles-Based Quantum Dynamical Study
We investigate the dynamical interplay between the different triplet-pair spin states that are formed in the intramolecular singlet …
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Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state
The ultrafast relaxation dynamics of tetracene following UV excitation to the bright singlet state S6 has been studied with …
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[Ag(IPr)(bpy)][PF6]: brightness and darkness playing with aggregation induced phosphorescence for light-emitting electrochemical cells
Heteroleptic silver(I) complexes have recently started to attract attention in thin-film lighting technologies as an alternative to …
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Intramolecular singlet fission: Quantum dynamical simulations including the effect of the laser field
In the previous work [Reddy et al., J. Chem. Phys. 151, 044307 (2019)], we have analyzed the dynamics of the intramolecular singlet …
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Cation Dynamics as Structure Explorer in Hybrid Perovskites─The Case of MAPbI3
Inelastic neutron scattering in tandem with harmonic lattice dynamics calculations provides new insights into the local ordering and associated angular structural distortions in the 3D hybrid perovskite MAPbI3.
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Cation Dynamics as Structure Explorer in Hybrid Perovskites─The Case of MAPbI3