Results 61 to 70 of about 71,384 (267)

Efficient Charge Transport in Zero‐Dimensional Perovskite for Ultrahigh‐Sensitivity X‐Ray Detection

Advanced Functional Materials, EarlyView.
A novel mono‐octahedral 0D Bi‐based Dpy3Bi2I12 perovskite strengthens the internal hydrogen bonds and forms a quasi‐2D lattice, exhibits exceptional charge transport and mobility, achieving high X‐ray sensitivity and ultralow‐dose imaging, and setting a new benchmark for 0D detector performance.
Xin Song, Lijie Wang, Jiayi Wang, Yafeng Xu, Renqian Zhou, Shulin Chen, Partha Maity, Peng Yuan, Yongcao Zhang, Bingyao Shao, Jian‐Xin Wang, Jun Yin, Ren‐Wu Huang, Youyou Yuan, Taimoor Ahmad, Osman M. Bakr, Omar F. Mohammed   +16 more
wiley   +1 more source

Correlation effects and many-body interactions in water clusters

Beilstein Journal of Organic Chemistry, 2018
Background: The quantum-chemical description of the interactions in water clusters is an essential basis for deriving accurate and physically sound models of the interaction potential for water to be used in molecular simulations. In particular, the role
Andreas Heßelmann
doaj   +1 more source

Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics

, 2018
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories.
Kelly, Aaron, Rubio, Angel, Sato, Shunsuke A.   +2 more
core   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Many interacting fermions in a one-dimensional harmonic trap: a quantum-chemical treatment

New Journal of Physics, 2015
We employ ab initio methods of quantum chemistry to investigate spin-1/2 fermions interacting via a two-body contact potential in a one-dimensional harmonic trap.
Tomasz Grining, Michał Tomza, Michał Lesiuk, Michał Przybytek, Monika Musiał, Pietro Massignan, Maciej Lewenstein, Robert Moszynski   +7 more
doaj   +1 more source

Spin Defects in Hexagonal Boron Nitride as 2D Strain Sensors

Advanced Functional Materials, EarlyView.
We demonstrate that boron‐vacancy (VB${\rm V}_{\rm B}$) centers in hexagonal boron nitride (hBN) enable quantitative strain sensing with sub‐micrometer resolution. Using this approach under continuously tunable in‐plane stress, we precisely quantify strain‐induced shifts of the E2g${\rm E}_{2{\rm g}}$ Raman mode in multilayer hBN, establishing VB${\rm ...
Zhao Mu, Zhaowei Zhang, Jules Fraunié, Cédric Robert, Grégory Seine, Bernard Gil, Guillaume Cassabois, Vincent Jacques   +7 more
wiley   +1 more source

Nuclear Structure Calculations with Coupled Cluster Methods from Quantum Chemistry

, 2004
We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model ...
Bartlett, Coester, Coester, Crawford, D.J. Dean, Dean, Dean, G. Hagen, Guardiola, Hagen, Heisenberg, Helgaker, Hjorth-Jensen, Id Betan, J.R. Gour, K. Kowalski, Kowalski, Kowalski, Kowalski, Kowalski, Kucharski, Kümmel, M. Hjorth-Jensen, M. Włoch, Michel, Monkhorst, Navrátil, Navrátil, Navrátil, P. Piecuch, Paldus, Piecuch, Piecuch, Piecuch, Piecuch, Pieper, Stanton, T. Papenbrock, Čížek, Čížek   +39 more
core   +1 more source

Halide‐Dependent Photoluminescence and Heavy‐Atom Effects in Low‐Melting Organic–Inorganic Manganese Halides

Advanced Functional Materials, EarlyView.
Two pyridinium‐based ionic liquid templated hybrid manganese halides, (C4Py)2[MnCl4] and (C4Py)2[MnBr4], display similar bulk structures but show significantly different photoluminescence behaviors due to the bromine heavy‐atom effect. Their stable local Mn environments remain intact even in the molten state, allowing applications such as luminescence ...
Biswajit Bhattacharyya, Christian Balischewski, Jiyong Kim, Tiago Duarte, Lianshe Fu, Rute A.S. Ferreira, Alkit Beqiraj, Iuliia Mikulska, Diego Gianolio, Eric Sperlich, Felix Stete, Wouter Koopman, Christina Günter, Katlen Brennenstuhl, Daniel Van Opdenbosch, Cordt Zollfrank, Armin Wedel, Beth J. Murray, Małgorzata Swadźba‐Kwaśny, Tillmann Klamroth, Michael U. Kumke, Verónica de Zea Bermudez, Andreas Taubert   +22 more
wiley   +1 more source

Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor

Advanced Functional Materials, EarlyView.
Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben, Nicolas Gauquelin, Arno Annys, Zhaoliang Liao, Jo Verbeeck, Guus Rijnders, Gertjan Koster   +6 more
wiley   +1 more source

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

Atoms
We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond ...
Kyle A. Hamer, Heman Gharibnejad, Luca Argenti, Nicolas Douguet   +3 more
doaj   +1 more source