Results 191 to 200 of about 1,371,077 (290)

The Interoperability Challenge in DFT Workflows Across Implementations

Advanced Intelligent Discovery, EarlyView.
Interoperability and cross‐validation remain major challenges in the computational materials science. In this work, we introduce a common input/output standard that enables internal translation across multiple workflow managers—AiiDA, PerQueue, Pipeline Pilot, and SimStack—while producing results in a unified schema.
Simon K. Steensen, Tushar Singh Thakur, Manuel Dillenz, Johan M. Carlsson, Celso R. C. Rêgo, Eibar Flores, Hamidreza Hajiyani, Felix Hanke, Juan María García Lastra, Wolfgang Wenzel, Nicola Marzari, Tejs Vegge, Giovanni Pizzi, Ivano E. Castelli   +13 more
wiley   +1 more source

Orchestrating Anion–π+ Interactions to Accelerate Metal‐Free Room‐Temperature Phosphorescence

Angewandte Chemie, EarlyView.
Tuning anion–π+ interactions in pyridinium iodide contact ion pairs enables ultrafast metal‐free room‐temperature phosphorescence (540–605 nm) with radiative rates up to 5.2×105 s−1. Strong iodide→π+ charge‐transfer coupling, enhanced spin–orbit interactions, and dynamic ion‐pair organization accelerate intersystem crossing and emission, establishing ...
Eetu Hakkarainen, Corentin Montagne, Hao‐Cheng Lin, Chen‐Yu Lin, Khai‐Nghi Truong, Po‐Yu Chen, Anton Nechaev, Fabien B. L. Cougnon, Igor O. Koshevoy, Toni Eskelinen, Hao‐Wu Lin, Pi‐Tai Chou, Andrey Belyaev   +12 more
wiley   +2 more sources

A spectroscopic and <i>in silico</i> study on ruthenium(ii) complexes bearing pyridine-carboxamide ligands interacting with DNA as potential therapeutics. [PDF]

RSC Adv
Sookai S, Moyo PS, Nowakowska M, Swarts AJ.   +3 more
europepmc   +1 more source

Multimodal Learning with Rashomon Analysis for Battery Discharge Capacity Prediction

Advanced Intelligent Discovery, EarlyView.
Multimodal fusion integrates composition, crystal‐structure, and radial‐distribution descriptors to predict battery discharge capacity. Rashomon analysis across near‐optimal models reveals that explanatory variation is structured rather than arbitrary, separating stable mechanistic signals from model‐contingent attributions and providing a more ...
Jue Gong, Lejia Wang, Tianqing Zhu, Keith Butler, Sichao Li   +4 more
wiley   +1 more source

Molecular Engineering Boosts Photon‐Activated Immunotherapy for Prostate Cancer Through Concurrent Pyroptosis and cGAS‐STING Pathway Activation

Angewandte Chemie, EarlyView.
The engineered DTSe‐based photosensitizer, DZTSe, emerges as an avant‐garde molecular entity, which can distribute to both the endoplasmic reticulum and mitochondria to concurrently trigger pyroptosis and activate the cGAS‐STING pathway. This dual‐action strategy effectively reprograms the tumor microenvironment, enabling potent eradication of primary ...
Cheng Zhang, Xiaolan Yin, Jeongyeon Hong, Qixian Chen, Weijie Chi, Jingyun Wang, Juyoung Yoon, Haidong Li   +7 more
wiley   +2 more sources

Lethal permeabilization of host bacteria to small-molecule compounds during phage penetration. [PDF]

Nat Commun
Yu Z, Wu C, Lee HR, Mattingly I, Torrans L, Young RF, Zeng L.   +6 more
europepmc   +1 more source

Artificial Intelligence for Advanced Functional Materials: Progress and Emerging Frontiers

Advanced Intelligent Systems, EarlyView.
Artificial intelligence is transforming the discovery of functional materials by linking synthesis, characterization, simulation, and design in unified workflows. Advances in machine learning, autonomous experimentation, and foundation models are accelerating innovation across energy, electronics, and biomedicine, while revealing new frontiers for ...
Cristiano Malica, Kostya S. Novoselov, Seongmin Kim, Yousung Jung, Silvana Botti, Miguel A. L. Marques, Tigany Zarrouk, Miguel A. Caro, Sanggyu Chong, Michele Ceriotti, Marivi Fernandez‐Serra, Sara Navarro‐Rodriguez, Aakash Ashok Naik, Janine George, Ömer Hasan Omar, Victor Trinquet, Gian‐Marco Rignanese, Andrey Ustyuzhanin, Sonia Conesa‐Boj, Juan Rojo, Minh‐Tuan Dau, Simon M.‐M. Dubois, Jean‐Christophe Charlier, Jose H. Garcia, Romain Gautier, Rachid Laref, Junfeng Qiao, Giovanni Pizzi, Nicola Marzari, Camilla Coletti, Antonio Rossi, Jean‐Lucas Uslu, Chiara Zanardi, Vincenzo Palermo, Wide Hogenhout, Natalia Konchakova, Peter Klein, Tejs Vegge, Stephan Roche   +38 more
wiley   +1 more source

Effects of Intercalation on ML-Ti₃C₂T_z MXene Properties and Friction Performance. [PDF]

ACS Appl Mater Interfaces
Arole K, Pas SE, Thakur RM, Amiouny LA, Kabir MH, Dujovic M, Radovic M, Lutkenhaus JL, Green MJ, Liang H.   +9 more
europepmc   +1 more source

Photoactivated Platinum Complexes: Targeting Membrane Proteins and Organelles for Precision Cancer Therapy

Angewandte Chemie, EarlyView.
This review highlights an emerging anticancer approach integrating platinum agents into photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) systems, further augmented by cancer cell membrane‐ and organelle‐targeting. By directing photoactivated platinum complexes from nontargeted distribution to cancer cells or defined subcellular sites ...
Shu Chen, Qiyuan Zhou, Jiaqian Xu, Guangyu Zhu   +3 more
wiley   +2 more sources

Lighting Up DNA in the Near-Infrared: An Os(II)-pydppn Complex with Light-Switch Behavior. [PDF]

Molecules
Trovato E, Genovese S, Galletta M, Campagna S, Di Pietro ML, Puntoriero F.   +5 more
europepmc   +1 more source