Results 191 to 200 of about 7,283,719 (303)

A structure-aware generative AI framework for revealing functional relationships in protein families. [PDF]

Proc Natl Acad Sci U S A
Shukla D, Martin J, Morcos F, Potoyan DA.   +3 more
europepmc   +1 more source

Mitigating the Heat: The Role of AI Technology in Shielding Corporate Environmental Performance From Extreme Temperatures—Difference‐in‐Differences Evidence From Chinese Listed Firms

Business Strategy and the Environment, EarlyView.
ABSTRACT Extreme heat has become a recurring operational challenge that disrupts production, raises energy and maintenance needs, and makes it harder for firms to sustain environmental performance. However, it remains less clear whether AI‐related capability is associated with firms' ability to maintain environmental performance under recurring extreme‐
Shangze Dai, Xinde James Ji, Kai Huang
wiley   +1 more source

Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon Systems. [PDF]

J Phys Chem Lett
Thanh Phuc N.
europepmc   +1 more source

Locking Ni Atoms in Ordered PtNi for Durable Hydrogen Production: From Electrocatalyst Design to Practical AEMWE Stack Validation

Carbon Energy, EarlyView.
DFT‐guided atomic ordering of PtNi intermetallic catalysts enhances HER activity and durability by optimizing hydrogen adsorption and increasing dissolution potential. Experimental validation from half‐cell to practical AEMWE stack demonstrates outstanding performance with less than 2% degradation over 3,000 h.
Song Jin, Minseon Park, Jae‐Yeop Jeong, Shin‐Woo Myeong, Seung Min Woo, Junyoung Park, Jaehun Lee, Nam In Kim, Jun Seok Ha, Yoo Sei Park, Chiho Kim, Jooyoung Lee, Won Bae Kim, Min Ho Seo, Sung Mook Choi   +14 more
wiley   +1 more source

Precision Synthesis of Biomass‐Derived Graphene‐Like Carbon With Tailored Crystallinity via Controlled Flash Joule Heating

Carbon Energy, EarlyView.
A dual‐phase flash Joule heating strategy converts pre‐pyrolyzed biomass into structurally tunable carbon materials from waste feedstocks. By decoupling current‐driven thermodynamic input and duration‐dependent kinetic relaxation, the process maps the transition from amorphous carbon to few‐layer turbostratic graphene and turbostratic nanographite ...
Jiawen Zeng, Yichen Dong, Niyuan Zhu, Danchen Zhu, Hao Jiang, Yingquan Chen, Tong Han, Yonggang Yao, Hanping Chen, Haiping Yang   +9 more
wiley   +1 more source

Noncollinear kagome magnet driven by giant antisymmetric exchange. [PDF]

Nat Commun
Tam DW, Sibille R, Mazet T, Roessli B, Piovano A, Malaman B, Gawryluk DJ, Roduit L, Shi Y, Yuan X, Turrini AA, Keller L, Soh Y.   +12 more
europepmc   +1 more source

Multiscale Analysis of Amine‐Containing CO2 Capture Membrane via Dissipative Particle Dynamics Simulations Using Ab Initio Elongation Method‐Based Parameters

Carbon Energy, EarlyView.
Elongation (ELG) method for calculating the electronic structures of aperiodic polymers was combined with dissipative particle dynamics (DPD) simulation to perform more reliable simulations using quantum chemistry (QC)‐based parameters. The method was employed to analyze phase separation in an amine‐containing CO2 capture membrane, and the results ...
Yuuichi Orimoto, Yuriko Aoki
wiley   +1 more source

Environment-Conditioned Design of α-Helical Peptides. [PDF]

J Chem Theory Comput
Conde-Torres D, García-Fandiño R, Piñeiro Á.   +2 more
europepmc   +1 more source

A Cyclic {NiII8DyIII4} Cluster Where the DyIII Moments Are Organized by the Transition Metal Spins

Chemistry – A European Journal, EarlyView.
The synthesis, structural characterisation, and magnetic properties of a cyclic Ni8Dy4 coordination cluster are reported. Ab initio CASSCF and DFT calculations help rationalize the shape of the microSQUID hysteresis and the competing magnetic interactions within the compound. ABSTRACT A series of [Ni8Ln4(CO3)4(L)8(NO3)2(H2O)8 (MeOH)4](NO3)2 (Ln = Dy (1)
Imon J. Dutta, Kartik Chandra Mondal, Jonas Braun, Wolfgang Wernsdorfer, Christopher E. Anson, Yanhua Lan, Kuduva R. Vignesh, Annie K. Powell   +7 more
wiley   +1 more source

GH172 Difructose Dianhydride I Synthase: A Two‐Stepped Journey via Glycosylation and Cyclization Using QM/MM Metadynamics

Chemistry – A European Journal, EarlyView.
Unlocking the chemistry of caramel by simulations and experimental validation. αFFase1${\alpha }\rm{FFase1}$ converts inulobiose into difructose dianhydride I, one component of caramel, through two steps: a rate‐limiting glycosylation (with a rare sugar ring flip) followed by a cyclization step, guided by residues E85, K147, and N226.
Santiago Alonso‐Gil, Bruno Di Geronimo, Toma Kashima, Akihiro Ishiwata, Katsunori Tanaka, Kiyotaka Fujita, Shinya Fushinobu, Pedro A. Sánchez‐Murcia   +7 more
wiley   +1 more source