Taming Tautomerism in Organic Crystal Structure Prediction. [PDF]
J Am Chem SocPerry CJ +4 more
europepmc +1 more source
Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN
Advanced Functional Materials, EarlyView.Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk +6 more
wiley +1 more source
Polymorphism Crystal Structure Prediction with Adaptive Space Group Diversity Control. [PDF]
Adv Sci (Weinh)Omee SS, Wei L, Dey S, Hu J.
europepmc +1 more source
Accelerated crystal structure prediction of multi-elements random alloy using expandable features. [PDF]
Sci Rep, 2021 Jin T, Park I, Park T, Park J, Shim JH.
europepmc +1 more source
Historical Foundation and Practical Guideline for Ferroelectric Switching Kinetic Studies
Advanced Functional Materials, EarlyView.The P and U pulses in the conventional PUND measurements are not identical because of the interplay between switching current and the measurement circuit components. This circuit effect can lead to a shift in polarization transients and misinterpreted physics in the switching kinetics.
Yi Liang, Pat Kezer, John T. Heron
wiley +1 more source
An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction. [PDF]
Cryst Growth DesMartin J, Ceriotti M, Day GM.
europepmc +1 more source
Data-efficient machine learning for molecular crystal structure prediction. [PDF]
Chem Sci, 2021 Wengert S +3 more
europepmc +1 more source
Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes
Advanced Functional Materials, EarlyView.Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita +6 more
wiley +1 more source
From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes. [PDF]
Chem SciJuan-Royo P, Day GM.
europepmc +1 more source
Direct insight into the structure-property relation of interfaces from constrained crystal structure prediction. [PDF]
Nat Commun, 2021 Sun L, Marques MAL, Botti S.
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