Results 181 to 190 of about 267,431 (292)

Thermodynamic Data Remain a Hot Tip for Decoding Binding Affinity and Water Impact on Protein-Ligand Complex Formation to Assist Lead Optimization. [PDF]

J Med Chem
Klebe G.
europepmc   +1 more source

Resolving passive heat transfer and phase‐change heat in cryogenic CO2 deposition (Desublimation) from CO2/N2 mixtures

AIChE Journal, EarlyView.
Abstract In cryogenic CO2 desublimation systems where phase change dominates both heat transfer and separation, conventional lumped thermal‐resistance treatments embed interfacial latent heat into an overall heat‐transfer coefficient, obscuring how phase‐change heat is partitioned between the gas phase and the coolant and limiting diagnostic insight ...
Shengwen Xiao, Hiroshi Machida, Koyo Norinaga   +2 more
wiley   +1 more source

Efficient Prediction of Multicomponent Adsorption Isotherms and Enthalpies of Adsorption in MOFs Using Classical Density Functional Theory. [PDF]

J Phys Chem B
Thiele N, Teh TW, Bursik B, Granderath M, Bauer G, Dufour-Décieux V, Rehner P, Stierle R, Bardow A, Hansen N, Gross J.   +10 more
europepmc   +1 more source

A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons

Advanced Intelligent Discovery, EarlyView.
We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam, Ogheneyoma Aghoghovbia, Mohammed Al‐Fahdi, Lingyu Kong, Victor Fung, Ming Hu   +5 more
wiley   +1 more source

The relevance of nitrogen-based, high-enthalpy plasmas for effective feedstock treatment in thermal spraying of suspensions. [PDF]

Sci Rep
Mauer G, Vaßen R.
europepmc   +1 more source

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

Advanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

Hydrogen storage capacity, strain-improved formation enthalpy, desorption temperature, and high energy harvesting performance of SrGaH₅. [PDF]

RSC Adv
Shahzadi S, Ibrahim A, Nazir S.
europepmc   +1 more source

Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion

Advanced Intelligent Discovery, EarlyView.
This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia, Christian Mark Pelicano   +1 more
wiley   +1 more source

Designing Natural Rubber Shape Stabilized Phase Change Materials: Impact of Matrix Network on Thermophysical Properties. [PDF]

Molecules
Neira-Viñas M, Candau N, Fernández AI.
europepmc   +1 more source