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Effect of the structural features of biobased linear polyester plasticizers on the crystallization of polylactides
(Elsevier, 2022-08)
This work presents, for the first time, a detailed report on how the nucleation and crystallization of polylactide (PLLA) are affected by biobased aliphatic polyesters plasticizers. Three biobased polyesters were synthesized ...
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity
(AIP Publishing, 2022-06-21)
This Perspective provides a brief introduction into the theoretical complexity of polaritonic chemistry, which emerges from the hybrid nature of strongly coupled light-matter states. To tackle this complexity, the importance ...
Phonoritons as hybridized exciton-photon-phonon excitations in a monolayer h-BN optical cavity
(American Physical Society, 2022-06-04)
[EN] A phonoriton is an elementary excitation that is predicted to emerge from hybridization between exciton,
phonon, and photon. Besides the intriguing many-particle structure, phonoritons are of interest as they
could ...
Imaging moiré deformation and dynamics in twisted bilayer graphene
(Nature Research, 2022-01)
[EN] In 'magic angle' twisted bilayer graphene (TBG) a flat band forms, yielding correlated insulator behavior and superconductivity. In general, the moire structure in TBG varies spatially, influencing the overall conductance ...
Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH2 radical scavenging reaction as a test case
(Elsevier, 2022-02-01)
[EN] The increased bioavailability of aluminum has led to a concern about its toxicity on living systems. Among the most important toxic effects, it has been proven that aluminum increases oxidative stress in biological ...
A Review on Current Strategies for the Modulation of Thermomechanical, Barrier, and Biodegradation Properties of Poly (Butylene Succinate) (PBS) and Its Random Copolymers
(MDPI, 2022-03-03)
The impact of plastics on the environment can be mitigated by employing biobased and/or biodegradable materials (i.e., bioplastics) instead of the traditional “commodities”. In this context, poly (butylene succinate) (PBS) ...
TMDs as a platform for spin liquid physics: A strong coupling study of twisted bilayer WSe2
(American Institute of Physics, 2022)
[EN] The advent of twisted moire heterostructures as a playground for strongly correlated electron physics has led to a plethora of experimental and theoretical efforts seeking to unravel the nature of the emergent ...
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
(American Chemical Society, 2022-02-08)
We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in pi-conjugated molecules containing electron-donating/-accepting moieties. A set of ...
Electron–phonon coupling and superconductivity in a 2D Tl–Pb compound on Si(111)
(Royal Society of Chemistry, 2022)
[EN] Electron-phonon interaction in a single-layer Tl-Pb compound on Si(111) is investigated within the density-functional theory and linear-response approach in the mixed-basis pseudopotential representation. It is found ...
Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates
(Royal Society of Chemistry, 2022)
[EN] Heterometallic lanthanide [LnLn'] coordination complexes that are accessible thermodynamically are very scarce because the metals of this series have very similar chemical behaviour. Trinuclear systems of this category ...