DFT Investigation of PFOS Interaction with 4H-SiC: A Feasibility Study for Environmental Sensing Applications
ACS Omega
(2026)
acsomega.5c10530
(doi: 10.1021/acsomega.5c10530)
Determination of Nucleotide–Nucleotide and Nucleotide–Amino Acid Binding Interactions from All-Atom Potential-of-Mean-Force Calculations
ACS Physical Chemistry Au
(2026)
acsphyschemau.5c00120
Visualizing the energy landscape for a molecular dynamics trajectory
The Journal of Chemical Physics
(2026)
164
044112
(doi: 10.1063/5.0310206)
Guidelines for robust and reproducible point defect simulations in crystals
Nature Reviews Materials
(2026)
1
(doi: 10.1038/s41578-025-00879-y)
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting.
Small Methods
(2026)
e01841
(doi: 10.1002/smtd.202501841)
Weak unitary symmetries of open quantum dynamics: beyond quantum master equations
New Journal of Physics
(2026)
(doi: 10.1088/1367-2630/ae34da)
Encoding molecular structures in quantum machine learning
Machine Learning Science and Technology
(2025)
6
045076
(doi: 10.1088/2632-2153/ae304f)
Cadmium and Zinc‐Doped p‐type Sb2Se3 Single Crystals and Solar Cells
Advanced Energy and Sustainability Research
(2025)
e202500386
(doi: 10.1002/aesr.202500386)
Compositional Control of Aging Kinetics in TDP-43 Condensates
PRX Life
(2025)
3
043018
(doi: 10.1103/w7g3-6rsd)
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
J Chem Phys
(2025)
163
224313
(doi: 10.1063/5.0296997)
Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
(2025)
(doi: 10.26434/chemrxiv-2025-fl9pf)
Inhibition of IRAK4 by microbial trimethylamine blunts metabolic inflammation and ameliorates glycemic control
Nature Metabolism
(2025)
7
2531
(doi: 10.1038/s42255-025-01413-8)
Topological Ring Currents in Open-Shell Homologues of Clar’s Goblet and Triangulene
Journal of Physical Chemistry A
(2025)
129
11725
(doi: 10.1021/acs.jpca.5c06508)
Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953).
J Chem Phys
(2025)
163
210402
(doi: 10.1063/5.0309018)
Global properties of the energy landscape: a testing and training arena for machine learned potentials
Npj Computational Materials
(2025)
12
9
(doi: 10.1038/s41524-025-01878-x)
Multiscale structure of chromatin condensates explains phase separation and material properties
Science
(2025)
390
eadv6588
(doi: 10.1126/science.adv6588)
The first-principles phase diagram of monolayer nanoconfined water (Vol 609, pg 512, 2022)
Nature
(2025)
648
E15
(doi: 10.1038/s41586-025-09872-5)
The Second Gibbs Paradox
(2025)
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters'
Molecular Physics
(2025)
ahead-of-print
e2590148
Unveiling the scaling laws behind spin-phonon enhanced decorrelation in spin chains
Physical Review B
(2025)
112
205132
(doi: 10.1103/11dp-8sm4)
A foundation model for atomistic materials chemistry.
J Chem Phys
(2025)
163
184110
(doi: 10.1063/5.0297006)
Analysis of long-range contacts across cell types outlines a core sequence determinant of 3D genome organization.
NAR Genom Bioinform
(2025)
7
lqaf146
(doi: 10.1093/nargab/lqaf146)
Cyclically sheared colloidal gels: structural change and delayed failure time
Soft matter
(2025)
21
8555
(doi: 10.1039/d5sm00647c)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Journal of chemical theory and computation
(2025)
21
11710
(doi: 10.1021/acs.jctc.5c01377)
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
(2025)
(doi: 10.26434/chemrxiv-2025-6f4zq)