Results 221 to 230 of about 1,061,074 (328)

Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr

Advanced Functional Materials, EarlyView.
We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina, Aljoscha Söll, Jiří Šturala, Martin Veselý, Petr Levinsky, Ondřej Kaman, Florian Dirnberger, Giuliana Materzanini, Nicola Marzari, Gian‐Marco Rignanese, Borna Radatović, Vlastimil Mazánek, David Sedmidubský, Zdeněk Sofer   +13 more
wiley   +1 more source

Fast and Interpretable Machine Learning Modeling of Atmospheric Molecular Clusters. [PDF]

J Phys Chem A
Seppäläinen L, Kubečka J, Elm J, Puolamäki KR.   +3 more
europepmc   +1 more source

Chiral Nanohoops as an Efficient Spin Polarization System

Advanced Functional Materials, EarlyView.
Chiral conjugated nanohoops with a central dibenzopentalene unit exhibit 90% spin polarization at low voltage and high conductivity. These properties make them ideal components in molecular spintronics applications. Abstract A central challenge in molecular spintronics is to achieve a high spin polarization at low operating voltages and ambient ...
Anu Gupta, Philipp Seitz, Mathias Hermann, Birgit Esser, Ron Naaman   +4 more
wiley   +1 more source

Quantum-classical hybrid computation of electron transfer in a cryptochrome protein <i>via</i> VQE-PDFT and multiscale modeling. [PDF]

Chem Sci
Chen Y, Sheng Z, Li W, Zhang Y, Xu X, Huang JH, Li Y.   +6 more
europepmc   +1 more source

Charge Transport in Ternary Charge‐Transfer Solid Solution Single Crystals

Advanced Functional Materials, EarlyView.
This study deconvolutes the roles of indirect (superexchange) and direct electronic coupling on charge transport in single crystals of an organic charge‐transfer molecular semiconductor (OSC). This model system elegantly demonstrates that structural defects introduced by chemical dopants play a significant role in the electronic performance ...
Jonathan C. Novak, Manikanta Makala, Edith L. MacKenzie, Veaceslav Coropceanu, Kimberly Agosto, Abigail A. Moravek, Oana D. Jurchescu, Ren A. Wiscons   +7 more
wiley   +1 more source

Sharp spectroscopic fingerprints of disorder in an incompressible magnetic state. [PDF]

Nat Commun
Kim C, Rathi S, Zhang N, Seth A, Simonov NV, Rutherford A, Chen L, Zhou H, Peng C, Xu M, Xie W, Vira AD, Tian M, Ozerov M, Kimchi I, Mourigal M, Smirnov D, Jiang Z.   +17 more
europepmc   +1 more source

Chiral SURMOFs for Vibrational Circular Dichroism: Multiscale Modeling and Experimental Insights

Advanced Functional Materials, EarlyView.
The use of solid‐state vibrational circular dichroism (VCD) for MOFs is still somewhat unexplored, and in this work, it is shown that chiral surface‐anchored MOFs (SURMOFs) grown on CaF2 provide an excellent platform for VCD. Experimental results are validated through multiscale modeling, showing strong agreement across multiple spectroscopic ...
Ana C. Fingolo, Nadine von Coelln, Benedikt Zerulla, Marjan Krstić, Christian Huck, Thomas G. Mayerhöfer, Christoph Krafft, Petra Tegeder, Carsten Rockstuhl, Christof Wöll   +9 more
wiley   +1 more source

PET-MAD as a lightweight universal interatomic potential for advanced materials modeling. [PDF]

Nat Commun
Mazitov A, Bigi F, Kellner M, Pegolo P, Tisi D, Fraux G, Pozdnyakov S, Loche P, Ceriotti M.   +8 more
europepmc   +1 more source

Silver Ion‐Mediated [hk1]‐Oriented Sb2Se3 Crystal Growth for Efficient Photoelectrochemical Hydrogen Evolution

Advanced Functional Materials, EarlyView.
Ag+‐mediated hydrothermal crystal engineering promotes preferential [hk1]‐oriented growth of Sb2Se3 via an ultrathin MoOx interlayer, improving crystallinity and suppressing non‐radiative recombination. The optimized Ag+ treatment photocathode delivers 24.7 mA cm−2 at 0 VRHE and improved stability, revealing an ion‐modulated route to high‐performance ...
Ziying Zhang, Zhenbin Wang, Mirjana Dimitrievska, Miloš Baljozović, Yongping Gan, Pardis Adams, Sanghyun Bae, Thomas Moehl, Wenzhe Niu, Xiang jiu Guan, S. David Tilley   +10 more
wiley   +1 more source

Non-Markovian dynamics in guanidinium-based perovskites. [PDF]

Sci Rep
Triviño H, Mesa F, Zapata S, Rojas EC, Aristizábal AJ.   +4 more
europepmc   +1 more source