Accurate Lattice Free Energies of Packing Polymorphs from Probabilistic Generative Models. [PDF]
J Chem Theory ComputOlehnovics E +5 more
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ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.The transition from linear to cyclic organic cations promotes deprotonation and activates VH(N) defects with pronounced lone‐pair electron activity, thereby inducing severe local distortions and highly efficient nonradiative recombination centers. This work unveils a direct structure–defect–performance correlation and proposes design strategies for the
Qingshan Bao +5 more
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Anharmonic effects on the dynamical stability of Ce-Co-Cu intermetallic ternary compounds. [PDF]
RSC AdvTee WS, Xia W, Flint R, Wang CZ.
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Giant Thermal Switching via Phase Transition in MoTe<sub>2</sub>. [PDF]
J Phys Chem LettChang Z, McIntosh N, Liu Z, Rurali R.
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Observation of non-Hermitian boundary induced hybrid skin-topological effect excited by synthetic complex frequencies. [PDF]
Nat CommunJiang T +8 more
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Interpolation and differentiation of alchemical degrees of freedom in machine learning interatomic potentials. [PDF]
Nat CommunNam J, Peng J, Gómez-Bombarelli R.
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Exploring the Polaron Landscape in Germanium Halide Perovskites: CsGeCl<sub>3</sub>, CsGeBr<sub>3</sub>, and CsGeI<sub>3</sub>. [PDF]
J Phys Chem LettBaskurt M, Wiktor J.
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First-principles investigation of transition-metal doped Al<sub>2</sub>B<sub>2</sub> and AlB<sub>4</sub> monolayers for spintronics. [PDF]
RSC AdvWang J, Luo X.
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