Results 201 to 210 of about 100,963 (264)

Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities. [PDF]

Sci Rep
Goullieux M, Zoete V, Röhrig UF.
europepmc   +1 more source

Heteroatom‐Engineering Promoted Co9S8 Bi‐functional Electrocatalyst for Hydrazine‐Assisted Hydrogen Production at Industrial Current Density

Advanced Functional Materials, EarlyView.
Fe and P co‐doped Co9S8 nanocorals (Fe, P‐Co9S8) are successfully synthesized by a heteroatom engineering strategy, which exhibit outstanding bifunctional electrocatalytic performance for both the hydrogen evolution reaction (HER) and hydrazine oxidation reaction (HzOR).
Yuying Meng, Chunyan Xiang, Wenbiao Zhang, Dahai Zeng, Bing Du, Bao Zhong, Yue Jiang, Damien Voiry, Qingsheng Gao   +8 more
wiley   +1 more source

SISYPHOS: An automatic procedure for the serial refinement of single-crystal diffraction data in Olex2. [PDF]

Struct Dyn
Meurer F, Kleemiss F, Hischa B, Brüx D, Koch AC, Bodensteiner M.   +5 more
europepmc   +1 more source

Hybrid Microdiscs for Magnetically Induced Non‐Cytotoxic Thermal Actuation and Programmable Biomolecule Delivery

Advanced Functional Materials, EarlyView.
Hybrid magnetic microdiscs with customizable size and composition are engineered through refined photolithography and LbL assembly. Embedded Fe3O4 nanoparticles enable localized, non‐cytotoxic heating, while protein cargos can be incorporated in tunable quantities.
Daniela Iglesias‐Rojas, Danny Villanueva, Jon Mentxaka‐Salgado, Nerea Lete, Ane Olazagoitia‐Garmendia, Eduardo Fernández, Iñaki Orue, Alfredo García‐Arribas, Maria Luisa Fdez‐Gubieda, Ainara Castellanos‐Rubio, Robert Morel, Bernard Dieny, Maite Insausti, Idoia Castellanos‐Rubio   +13 more
wiley   +1 more source

Scalable Thermal Engineering via Femtosecond Laser‐Direct‐Written Phononic Nanostructures

Advanced Functional Materials, EarlyView.
This study demonstrates that femtosecond laser‐induced periodic surface structures (fs‐LIPSS) can function as phononic metasurfaces, reducing thermal conductivity below the plain thin‐film limit. Phonon Monte Carlo analysis reveals that the periodic structures restrict phonon mean free paths.
Hiroki Hamma, Roman Anufriev, Kazuyoshi Fushinobu, Masahiro Nomura, Byunggi Kim   +4 more
wiley   +1 more source

Ground-State Energy Estimation on Current Quantum Hardware through the Variational Quantum Eigensolver: A Practical Study. [PDF]

J Chem Theory Comput
Belaloui NE, Tounsi A, Khamadja AR, Louamri MM, Benslama A, Bernal Neira DE, Rouabah MT.   +6 more
europepmc   +1 more source

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

Advanced Functional Materials, EarlyView.
Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley   +1 more source

Special Issue "Molecular Simulation and Modeling". [PDF]

Int J Mol Sci
Borówko M.
europepmc   +1 more source

High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties

Advanced Functional Materials, EarlyView.
High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker, Yu Wang, Yongwen Sun, Caeli Benyacko, Saeed S.I. Almishal, Tao Zhou, Zhiyu Zhang, Jadupati Nag, Himirkanti Sarkar, Jeffrey Shallenberger, Hemant Yennawar, Yang Yang, Jon‐Paul Maria, Zhiqiang Mao, Venkatraman Gopalan   +14 more
wiley   +1 more source

Hot Ground State Cooling Following Ultrafast Photoisomerization: Time-Resolved Infrared Spectroscopy. [PDF]

J Phys Chem B
Bull JN, Stockett MH, Chakraborty P, Ashworth EK, Fatima A, Esposito VJ, Greetham GM, Malakar P, Meech SR.   +8 more
europepmc   +1 more source