Results 201 to 210 of about 304,578 (296)

<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide.

Chem Soc Rev
Chilton NF.
europepmc   +1 more source

Numerically exact configuration interaction at quadrillion-determinant scale. [PDF]

Nat Commun
Shayit A, Liao C, Upadhyay S, Hu H, Zhang T, DePrince Iii AE, Yang C, Li X.   +7 more
europepmc   +1 more source

Charge Transport Across Single Molecules at the Metal–Superconductor Interface

Small, EarlyView.
The evolution of Andreev reflection in single‐molecule junctions is probed with the decreasing distance between a normal‐metal tip and a conventional superconductor. Andreev reflection becomes most effective when a molecular orbital straddles the Fermi level.
Lorenz Meyer, Maximilian Kögler, Ankur Das, Jose Luis Lado, Nicolas Néel, Jörg Kröger   +5 more
wiley   +1 more source

Renormalization and low-energy effective models in cavity and circuit quantum electrodynamics. [PDF]

Commun Phys
Lamberto D, Mercurio A, Di Stefano O, Savona V, Savasta S.   +4 more
europepmc   +1 more source

Intrinsically Chiral Excimers: Water‐Compatible Trityl‐Based Nanoparticles as Tailored Dual Emitters of Circularly Polarized Luminescence in the Vis or NIR Regions

Small, EarlyView.
Dual circularly polarized luminescence (CPL) is demonstrated in pioneering metal‐free organic nanoparticles (ONPs) from a brominated trityl radical derivative. CPL activity in the Vis or NIR regions in aqueous environments is achieved by tayloring the content of radical enantiomers in ONPs, thanks to the generation of intrinsically chiral excimers ...
Giovanni Schievano, Nerea Gonzalez‐Pato, Sandra Míguez‐Lago, Pau Armada, Jesús Cerdá, Juan Aragó, Jaume Veciana, Araceli G. Campaña, Imma Ratera, Paula Mayorga‐Burrezo   +9 more
wiley   +1 more source

Delocalization versus Coherence under Vibrational and Environmental Disorder in Photoexcited Supramolecular Aggregates. [PDF]

J Am Chem Soc
Giannini S, Segalina A, Padula D, Cantina M, Pastore M, Prampolini G, Santoro F.   +6 more
europepmc   +1 more source

Influence of the Chemical Composition on the Perovskites Anharmonicity: Toward a Stable Inorganic Perovskite

Solar RRL, EarlyView.
This study investigates the effect of the chemical composition on the properties of A(BB’)(XX’)3$_3$ inorganic halide perovskites with density functional theory. By correlating distortion amplitudes with both composition and the Goldschmidt tolerance factor, we propose a pragmatic approach to designing more stable and efficient perovskites, advancing ...
Antoine Gissler, Philip Schulz, Philippe Baranek   +2 more
wiley   +1 more source

Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase. [PDF]

J Chem Theory Comput
Liu Z, Zeng H, Sun X.
europepmc   +1 more source

Ab Initio Benchmarking on Unsupported and Coronene‐Supported Silver Atomic Clusters: Interplay Between Jahn–Teller Distortions and Fluxionality

Small Structures, EarlyView.
The article presents a benchmark study using state‐of‐the‐art high‐level ab initio methodologies to predict infrared and Raman frequencies of subnanometric metal clusters. The importance of characterizing conical intersections in their potential energy landscapes is also highlighted, with the associated (Pseudo‐)Jahn–Teller distortions of cluster ...
Katarzyna M. Krupka, Berta Fernández, María Pilar de Lara‐Castells   +2 more
wiley   +1 more source

Entanglement generation between different center-of-mass motions in double levitated micromagnet system. [PDF]

Sci Rep
Liu W, Rao S.
europepmc   +1 more source