DFT Investigation of PFOS Interaction with 4H-SiC: A Feasibility Study for Environmental Sensing Applications
K Sookhak Lari, JJ Brown, A Reinhardt, B Qian, JL Rayner, GB Davis
ACS Omega
(2026)
Determination of Nucleotide–Nucleotide and Nucleotide–Amino Acid Binding Interactions from All-Atom Potential-of-Mean-Force Calculations
A Feito, E Pedraza, E Cuesta, A Castro, A Rey, I Sanchez-Burgos, R Collepardo-Guevara, AR Tejedor, JR Espinosa
ACS Physical Chemistry Au
(2026)
Visualizing the energy landscape for a molecular dynamics trajectory
V Neuman, PA Wesołowski, KK Bojarski, D Dewan, M Schäffler, P Smardz, DJ Wales
The Journal of Chemical Physics
(2026)
164
Guidelines for robust and reproducible point defect simulations in crystals
AG Squires, SR Kavanagh, A Walsh, DO Scanlon
Nature Reviews Materials
(2026)
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting.
RS Nielsen, AG Medaille, A Torrens, O Segura-Blanch, SR Kavanagh, DO Scanlon, A Walsh, E Saucedo, M Placidi, M Dimitrievska
Small Methods
(2026)
Weak unitary symmetries of open quantum dynamics: beyond quantum master equations
CA Brown, RL Jack, K Macieszczak
New Journal of Physics
(2026)
Encoding molecular structures in quantum machine learning
C Boy, E Altamura, D Manawadu, I Tavernelli, S Mensa, DJ Wales
Machine Learning Science and Technology
(2025)
6
Cadmium and Zinc‐Doped p‐type Sb2Se3 Single Crystals and Solar Cells
TP Shalvey, TDC Hobson, F Herklotz, R Kaupmees, AA Almushawwah, BG Lewis, CH Don, SR Kavanagh, DO Scanlon, V Dhanak, M Grossberg‐Kuusk, E Lavrov, K Durose, JD Major
Advanced Energy and Sustainability Research
(2025)
Compositional Control of Aging Kinetics in TDP-43 Condensates
NH Espejo, A Feito, I Sanchez-Burgos, A Garaizar, MM Conde, A Rey, E Pedraza, A Castro, R Collepardo-Guevara, AR Tejedor, JR Espinosa
PRX Life
(2025)
3
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
D Kuryla, F Berger, G Csányi, A Michaelides
J Chem Phys
(2025)
163
Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
K Bojarski, P Wesołowski, D Dewan, Ł Dziadek, V Neuman, B Brooks, J Czub, M Zacharias, A Sieradzan, D Wales
(2025)
Inhibition of IRAK4 by microbial trimethylamine blunts metabolic inflammation and ameliorates glycemic control
J Chilloux, F Brial, A Everard, D Smyth, P Andrikopoulos, L Zhang, H Plovier, A Myridakis, L Hoyles, JM Moreno-Navarrete, JL Luque, V Casagrande, R Menghini, B Ahmetaj-Shala, C Blancher, L Martinez-Gili, S Gencer, JF Fearnside, RH Barton, AL Neves, AR Rothwell, C Gérard, S Calderari, MJ Williamson, JE Fuchs, L Govada, CL Boulangé, S Patel, J Scott, M Thursz, N Chayen, RC Glen, NJ Gooderham, JK Nicholson, M Federici, JM Fernández-Real, D Gauguier, PP Liu, PD Cani, M-E Dumas
Nature Metabolism
(2025)
7
Topological Ring Currents in Open-Shell Homologues of Clar’s Goblet and Triangulene
TK Dickens, RB Mallion
Journal of Physical Chemistry A
(2025)
129
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).
EJ Maginn, JI Siepmann, KA Fichthorn, D Frenkel, Y Okamoto, W Krauth, C Filippi
J Chem Phys
(2025)
163
Global properties of the energy landscape: a testing and training arena for machine learned potentials
V Cărare, FL Thiemann, JD Morrow, DJ Wales, EO Pyzer-Knapp, L Dicks
Npj Computational Materials
(2025)
12
Multiscale structure of chromatin condensates explains phase separation and material properties
H Zhou, J Huertas, MJ Maristany, K Russell, JH Hwang, R-W Yao, N Samanta, J Hutchings, R Billur, M Shiozaki, X Zhao, LK Doolittle, BA Gibson, A Soranno, M Riggi, JR Espinosa, Z Yu, E Villa, R Collepardo-Guevara, MK Rosen
Science
(2025)
390
The first-principles phase diagram of monolayer nanoconfined water (Vol 609, pg 512, 2022)
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
Nature
(2025)
648
The Second Gibbs Paradox
D Frenkel
(2025)
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters'
MK-H Kiessling, DJ Wales
Molecular Physics
(2025)
ahead-of-print
Unveiling the scaling laws behind spin-phonon enhanced decorrelation in spin chains
I Srpak, MJ Willatt, SC Althorpe, A Alavi
Physical Review B
(2025)
112
A foundation model for atomistic materials chemistry.
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, E Fako, F Falcioni, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, CH Ho, S Hofmann, C Holm, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, C Sutton, V Svahn, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi
J Chem Phys
(2025)
163
Analysis of long-range contacts across cell types outlines a core sequence determinant of 3D genome organization.
L Tamon, Z Fahmi, J Ashford, R Collepardo-Guevara, AB Sahakyan
NAR Genom Bioinform
(2025)
7
Cyclically sheared colloidal gels: structural change and delayed failure time
H Bhaumik, JE Hallett, TB Liverpool, RL Jack, CP Royall
Soft matter
(2025)
21
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
N O'Neill, BX Shi, WJ Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran
Journal of chemical theory and computation
(2025)
21
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
V Neuman, P Wesołowski, K Bojarski, D Dewan, M Schäffler, P Smardz, D Wales
(2025)