Results 161 to 170 of about 15,587 (201)

Comparative Assessment of Statistical and Thermodynamic Prediction Methods for Solvate Formation: A Case Study with Curcumin and Its Derivatives. [PDF]

Cryst Growth Des
Ticona-Chambi J, Choquesillo-Lazarte D, Cuffini SL, Infantes L.   +3 more
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Thermodynamics and Phase Stability of SmF₃ with LiF, NaF, and KF for Molten Salt Reactor Applications. [PDF]

ACS Omega
Wilson JA, Baker EL, Eaton LM, Husek A, Padinhare Manissery A, Dixon CM, Zhoujin Y, Huang S, Jin R, Besmann TM.   +9 more
europepmc   +1 more source

Harnessing Machine Learning to Understand and Design Disordered Solids

Advanced Intelligent Discovery, EarlyView.
This review maps the dynamic evolution of machine learning in disordered solids, from structural representations to generative modeling. It explores how deep learning and model explainability transform property prediction into profound physical insight.
Muchen Wang, Yue Fan
wiley   +1 more source

Bubble Nucleation and Growth in a Force-Driven Flowing Liquid Film Under Controlled Pressure by Molecular Dynamics Simulation. [PDF]

Materials (Basel)
Li Z, Cai Z, Gao Z.
europepmc   +1 more source

Martini Mapper: An Automated Fragment-Based Mapping Algorithm for Developing Coarse-Grained Models within the Martini 3 Framework. [PDF]

J Chem Inf Model
Bigting KV, Nag S, An Y.
europepmc   +1 more source

An integrated database of combustion properties of metallic materials. [PDF]

Sci Data
Wang P, Ke H, Xue Y.
europepmc   +1 more source

Generative AI-Driven Discovery of Next-Generation Electrolytes for Alkali Metal Batteries. [PDF]

J Chem Inf Model
Pritom R, Islam MM.
europepmc   +1 more source

Structural Constraints Acting on the SARS-CoV-2 Spike Protein Reveal Limited Space for Viral Adaptation. [PDF]

Genome Biol Evol
Herzig JC, Magwira ML, Lovell SC.
europepmc   +1 more source