Results 71 to 80 of about 1,061,074 (328)
Engineering vibrationally-assisted energy transfer in a trapped-ion quantum simulator
, 2018 Many important chemical and biochemical processes in the condensed phase are notoriously difficult to simulate numerically. Often this difficulty arises from the complexity of simulating dynamics resulting from coupling to structured, mesoscopic baths ...
Gorman, Dylan J +6 more
core +2 more sources
Advanced Functional Materials, EarlyView.PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu +14 more
wiley +1 more source
Machine Learning: Science and TechnologyAccurately predicting reaction rate coefficients is crucial for various chemical engineering tasks, such as kinetic modeling and drug synthesis planning. Traditional methods like group additivity and rate rules have limitations, prompting the exploration
Lowie Tomme +4 more
doaj +1 more source
Bloch-Redfield equations for modeling light-harvesting complexes
, 2015 We challenge the misconception that Bloch-Redfield equations are a less powerful tool than phenomenological Lindblad equations for modeling exciton transport in photosynthetic complexes.
Breuer H.-P. +5 more
core +1 more source
Advanced Functional Materials, EarlyView.In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund +6 more
wiley +1 more source
Quantum chemical modeling of the structure and properties of SnO2 nanoclusters
Хімія, фізика та технологія поверхні, 2021 By the method of density functional theory with exchange-correlation functional B3LYP and basis set 3?21G (d), the structural and energy characteristics have been considered of the molecular models of SnO2 nanoclusters of different size and composition ...
O. V. Filonenko +2 more
doaj +1 more source
Advanced Functional Materials, EarlyView.A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar +8 more
wiley +1 more source
Evidence for O-atom exchange in the O(^1D) + N_2O reaction as the source of mass-independent isotopic fractionation in atmospheric N_2O [PDF]
, 2004 Recent experiments have shown that in the oxygen isotopic exchange reaction for O(^1D) + CO_2 the elastic channel is approximately 50% that of the inelastic channel [Perri et al., 2003].
Blake, Geoffrey A. +4 more
core
Advanced Functional Materials, EarlyView.Novel ferrocene derivatives (e.g., FcPhc2) are used as an ultrathin layer hole‐blocking layer, reducing hole injection from the Ag contact. This results in an ultralow noise spectral density of 1.2 × 10−14 A Hz−1/2, and a high specific detectivity of 8.1 × 1012 Jones at −0.5 V.
Eunyoung Hong +16 more
wiley +1 more source
Transition state structure detection with machine learningś
npj Computational MaterialsTransition structure calculations via quantum chemistry methods have become a staple in modern chemical reaction research. Yet, success rates in optimizing transition structures rely heavily on rational initial guesses and expert supervision.
Yitao Si +10 more
doaj +1 more source