Papers citing Deep dive into machine learning density functional theory for materials science and chemistry
Making Room for AI: Multi-GPU Molecular Dynamics with Deep Potentials in GROMACS
Venue not supplied by source · 2026
Luca Pennati, Andong Hu, Ivy Bo Peng, Lukas Müllender, Stefano Markidis
Read original paper ↗ ·Machine Learning-Guided Prediction of Low-Barrier N 2 and CO 2 Activation for Catalyst Design
ACS Applied Energy Materials · 2026
Balaraman Vedhanarayanan, Abhinav S. Raman, K. C. Seetha Lakshmi
Read original paper ↗ ·Sustainable Electrochemical Synthesis of High‐Quality MXenes: Mechanistic Insights, Applications, Challenges, and Technological Prospects
Advanced Functional Materials · 2026
Jagdeep Singh, Madhusudhana M. Devadiga, Santosh Kumar Tiwari, Amarjit Singh Dhaliwal, Gurpreet Singh Selopal
Read original paper ↗ ·Thermal transport and photothermal conversion in perovskite quantum dot-based nanofluids: Insights from materials design to computational modeling
Materials Research Bulletin · 2026
K. Deepthi Jayan, Kesiya Babu
Read original paper ↗ ·Essay: Pushing the Frontiers of High Energy Density Science toward Unexplored States of Matter
Physical Review Letters · 2026
F. Coppari
Read original paper ↗ ·Screening foundational machine learning models using the adsorption of thiophene on transition metal surfaces
Journal of Physics Condensed Matter · 2026
Walter Malone
Read original paper ↗ ·Machine Learning in Molecular Dynamics from Reactive Chemistry to Astrophysical Systems
Archives of Computational Methods in Engineering · 2026
Nishant Shukla, Gayatri Changmai, Amit Kumar Paul, Shubham Shukla, Gazi A. Ahmed, Himashree Mahanta
Read original paper ↗ ·Enhancing Machine-Learned Electrostatic Models with Linear Response Theory for Multiscale Simulations in Enzymes
Journal of Chemical Theory and Computation · 2026
Xinhu Sha, Xuehui Guo, Ziyu Chen, Daiqian Xie, Yanzi Zhou
Read original paper ↗ ·Machine-learning-driven investigation of dopant-induced modulation of electronic properties in two-dimensional SnO
2D Materials · 2026
H S Dibbo, M.A.I. Nahid
Read original paper ↗ ·Machine learning-guided first-principles screening of halide double perovskites for optoelectronic applications
Physica B Condensed Matter · 2026
Noor Fatima, Wasif Ur Rahman, Umar Farooq, Yangyang Wang, WangYong long
Read original paper ↗ ·Machine-learned exchange–correlation functionals via random polynomial kernels: a reduced orbital-free variational theory
The European Physical Journal Plus · 2026
Ashiq Ramzan, Sajad A. Shiekh
Read original paper ↗ ·