Results 161 to 170 of about 2,792,267 (292)

QSAR-ML- and Metadynamics-Guided Design of Symmetrical Bis-Indanones to Overcome Mutational Anchor Loss in Acetylcholinesterase. [PDF]

Pharmaceuticals (Basel)
Muteeb G, Nilewar SS, Aatif M, Pawar TJ.
europepmc   +1 more source

Development and Applications of a Magnetism‐Aware General‐Purpose Atomic Cluster Expansion Potential for the Fe‐O‐H Ternary System

Advanced Science, EarlyView.
Hydrogen‐driven iron oxide reduction, water‐iron corrosion, and hydrogen embrittlement of metallic iron share the same Fe‐O‐H chemistry. A general‐purpose Atomic Cluster Expansion potential covers this chemistry across the full concentration range with explicit Ising‐like treatment of magnetism.
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer, Dierk Raabe, Matous Mrovec, Ralf Drautz   +5 more
wiley   +1 more source

Pressure-induced modulation of structural, mechanical, electronic, optical, and thermodynamic properties of KZn₄As₃ and CsCd₄As₃ zintl compounds: implications for thermal and optoelectronic applications. [PDF]

RSC Adv
Hossain MR, Al Sakib A, Paul AK, Bhattacharyya A, Ahmed F.   +4 more
europepmc   +1 more source

Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction

Advanced Science, EarlyView.
Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen, Bapan Biswas, Apinya Ngoipala, Julia Wiktor, Ujjwal Pal, Shalini Singh   +5 more
wiley   +1 more source

Occupancy Statistics and Entropy in Bose Systems. [PDF]

Entropy (Basel)
Spalvieri A.
europepmc   +1 more source

Selective Catalytic Production of Urea: Unravelling the Pairwise Competition on p‐d Alloy Catalysts

Advanced Science, EarlyView.
Unraveling the complicated competition in urea electrosynthesis, this work investigates asymmetric p‐d alloys. We establish two stage‐specific descriptors, Anchoring Affinity and Coupling Propensity, to elegantly quantify thermodynamic bottlenecks.
Qingchao Fang, Yun Han, Md Tarikal Nasir, Fuyong Qin, Wanhu Tian, Hanqing Yin, Aijun Du   +6 more
wiley   +1 more source

First-principles study of band gap engineering and thermoelectric performance in K₂AgSbX₆ (X = Cl, F, I) double perovskites. [PDF]

Sci Rep
Bouferrache K, Ghebouli MA, Fatmi M, Saeedi AM, Alomairy S, Abualreish MJA, Smerat A.   +6 more
europepmc   +1 more source

Ferroelectric Catalysts in the Hydrogen Evolution Reaction: A Perspective

Advanced Science, EarlyView.
This perspective summarizes recent advances in ferroelectric (FE) catalysts for the hydrogen evolution reaction (HER). It first introduces HER fundamentals and FE mechanisms, then classifies FE catalysts into single‐phase, single‐atom‐modified, heterostructured, and other engineered types, with representative examples.
Rongxuan Lu, Weizhen Meng, Zhenxiang Cheng, Judy N. Hart, Michael Ferry, Sean Li, Wenxian Li   +6 more
wiley   +1 more source

NbOx Mott Memristor‐Based Oscillatory P‐trit for Ternary Potts Machine

Advanced Science, EarlyView.
A ternary Potts machine utilizing NbOx‐based probabilistic trits (p‐trits) is demonstrated for efficient combinatorial optimization. By leveraging the electro‐thermal switching dynamics of NbOx memristors, this architecture generates three‐state stochastic fluctuations.
Hakseung Rhee, Seoeun Jang, Tae Wook Go, Woojoon Park, Gwangmin Kim, Do Hoon Kim, Hanchan Song, Younghyun Lee, Junmo Kang, Daehee Kim, Kyung Min Kim   +10 more
wiley   +1 more source

Physics-Informed Artificial Intelligence Design of Picomolar Nanobodies Enables Deep Tumor Penetration and High-Contrast Imaging. [PDF]

Research (Wash D C)
Shi N, Ren C, Zhang L, Wang L, Yang X, Li X, Zhou Y, Wang J, Zhao P, Yao C, Ma Y, Tian J, Huang Q, Xu C, Kuang X, Liu W, Jiang X, Ye J, Gao X, Luo L.   +19 more
europepmc   +1 more source