Breaking Water at Graphene Defects
SGH Brookes, IC Popoola, F Berger, KD Fong, A Michaelides, C Schran
The Journal of Physical Chemistry Letters
(2026)
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
N O’Neill, BX Shi, WC Witt, BI Armstrong, A Niyogi, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale
Journal of the American Chemical Society
(2026)
Stacking-Controlled Reactivity and Friction of Water in Atomic-Scale hBN Channels from First Principles
V Sanguinetti, R Réocreux, XR Advincula, C Herrero, A Michaelides, L Bocquet, M-L Bocquet
The Journal of Physical Chemistry C
(2026)
InterPro: the protein sequence classification resource in 2027
M Blum, A Andreeva, S Chuguransky, LC Florentino, NM Flores, T Grego, EEM Hobbs, BL Pinto, A Polignano, L Meng-Papaxanthos, F Llinares-López, L Colwell, A Marchler-Bauer, N Bordin, A Bridge, DH Haft, W Klimke, I Letunic, H Mi, DA Natale, CA Orengo, D Piovesan, C Rivoire, CJA Sigrist, PD Thomas, SCE Tosatto, CH Wu, A Bateman
Nucleic Acids Res
(2026)
Real-Space Imaging of Thomson Charge Configurations in Superfluid Helium Nanodroplets
T Pohl, J Mayerhofer, H Liu, A Mizouri, H Sha, MM Darian, F Zappa, AM Ellis, DJ Wales, S Yang, P Scheier
Physical Review Letters
(2026)
137
Efficient searches for low-energy structures in clusters with thousands of particles: Application to the Thomson problem.
P Amore, DJ Wales
Journal of Chemical Physics
(2026)
165
Strain-Dependent Wetting of Graphene
DW Lim, XR Advincula, WC Witt, A Michaelides, FL Thiemann, C Schran
(2026)
Protein Language Model Guided Optimization for AAV Capsid Design
L Colwell
Nature Biotechnology
(2026)
A fast summation method for the DFT-D3 dispersion correction
V Valeeva, CH Ho, M Geiger, F Pellegrini, G Csányi, E Kucukbenli, C Ortner
(2026)
pymatgen: 15 years of community growth, new functionality, and future prospects
J George, MK Horton, AD Kaplan, SR Kavanagh, J Riebesell, AS Rosen, H Yang, F Adams, M Amachraa, O Andriuc, OA Ashour, S Bajaj, E Banyas, L Barroso-Luque, K Berket, N Bernstein, A Bhardwaj, AHU Bhatti, SM Blau, B Bocklund, A Bonkowski, D Broberg, G Brunin, K Bystrom, CA Cardot, R Chang, C Chen, W Chen, X Chen, Y Chiang, K Choudhary, OA Cohen, MD Costa, ST Dacek, MD Jong, T Demeyere, AK Dozier, A Dunn, S Dwaraknath, MT Dylla, K Eimre, AR Epstein, C Ertural, M Esters, ML Evans, J Falke, A Fekete, B Field, A Fonari, NC Frey, DW Gaines, AM Ganose, M Giantomassi, REA Goodall, P-F Gostin, A Gupta, V-A Ha, G Hautier, N Heinsdorf, MF Herbst, T Hou, P Huck, Y Ikeda, AJ Jackson, S Jayaraman, FR Kearns, S Kim, RS Kingsbury, AM Krajewski, Y Kumagai, MC Kuner, WT Laderer, W Li, X-G Li, YH Liang, H Liu, K Liu, M Liu, A Lutfi, O Marchand, MJ McDermott, BK Medasani, F Meng, KD Miller, H Miranda, RS Mohanakrishnan, JH Montoya, GC Moore, BJ Morgan, JM Munro, K Muraoka, AA Naik, W O'Leary, A Onwuli, J Park, DF Parsons, K Pei, G Petretto, TAR Purcell, J Qi, X Qu, I Radchenko, NN Rajput, F Ricci, BS Rich, WD Richards, G-M Rignanese, X Ruan, GS Vallverdu, J Schmidt, J-X Shen, R Shimogawa, K Shinohara, AK Singh, E Sivonxay, S Smeets, TE Smidt, A Sobolev, EWC Spotte-Smith, C Stihl, W Sun, JD Sundberg, Y Suzuki, L Talirz, H Tang, E Taw, C Tezak, F Therrien, SD Thiel, SB Torrisi, ME Turiansky, K Ueltzen, MJV Setten, J Vieten, S Vijay, N Wagner, F Wan, A Wang, J Wang, Z Wang, L Ward, T Warford, D Waroquiers, M Wen, O Weser, N Winner, D Winston, M Wolloch, BM Wood, R Woods-Robinson, Y Xiao, Y Xie, F Yalcin, RX Yang, W Ye, P Zarabadi-Poor, J Zeng, H Zhao, K Zheng, H Zhu, Z Zhu, NER Zimmermann, D Zügner, KA Persson, A Jain, SP Ong
(2026)
Electrostatic control of chromatin compaction safeguards against apoptotic DNA release.
MFD Spicer, S Wijma, N Schütte, J Huertas, MJ Maristany, JI Pérez López, L Chen, M Alaabo, MK Rosen, R Collepardo-Guevara, DW Gerlich
EMBO Journal
(2026)
Tensor-reduced atomic density representations
JP Darby, DP Kovács, I Batatia, MA Caro, GLW Hart, C Ortner, G Csányi
(2026)
The AML-Associated A338V Mutation Rewires GPR183 Signaling through C‑Terminal Ensemble Redistribution
L Andersson, PA Wesołowski, L Jahrstorfer, AD Rosa, T Heger, V Neuman, AK Sieradzan, DJ Wales, P Kozielewicz
J Am Chem Soc
(2026)
148
How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene
XR Advincula, Y Litman, J Shi, F Della Pia, C Schran, A Michaelides
(2026)
RNA Synthesis and Degradation Regulate Biomolecular Condensates through Nonequilibrium Feedback
I Sanchez-Burgos, AR Tejedor, A Ocana, JR Espinosa, R Collepardo-Guevara
ACS Central Science
(2026)
12
Efficient Searches for Low-Energy Structures in Clusters with Thousands of Particles: Application to the Thomson Problem
P Amore, DJ Wales
(2026)
Ring Currents in Open-Shell Condensed Benzenoid Homologues of Some Extended Clar's Goblets.
TK Dickens, RB Mallion
The Journal of Physical Chemistry A
(2026)
130
Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat26
A Peuch, G Kler-Young, K Niu, J Hwang, M Mavrikakis, A Michaelides, F Berger
(2026)
PepSpace: An Automated, Physics-Driven Directed Evolution Platform for the De Novo Design of Specific Peptide Binders and Condensate Modulators
J Oller-Iscar, AR Tejedor, A Feito, M Velasco-Estevez, A Ocaña, R Collepardo-Guevara, JR Espinosa
(2026)
An additive reference correction scheme for the transcorrelated method.
J Hauskrecht, K Simula, Y Cheng, EMC Christlmaier, D Kats, A Alavi
Journal of Chemical Physics
(2026)
165
Fast and Accurate Equivariant Foundation Models for Atomistic Simulation
SR Kavanagh, CW Tan, M Wang, ML Descoteaux, GDM Nascimento, U Unneberg, L Zichi, F Libbi, N Rivano, A Glover, V Bharadwaj, A Johansson, WC Witt, A Musaelian, B Kozinsky
(2026)
Molecular simulations of chromatin-associated biomolecular condensates
MJ Maristany, K Russell, I Perez Lopez, J Huertas, R Collepardo-Guevara
Curr Opin Struct Biol
(2026)
101
An Atlas and Design Rules for Single- and Dual-Atom Alloys
F Berger, Y Wang, ECH Sykes, A Michaelides
(2026)
Breaking Water at Graphene Defects
SGH Brookes, IC Popoola, F Berger, KD Fong, A Michaelides, C Schran
(2026)
Thermal conductivity predictions with foundation atomistic models
B Póta, P Ahlawat, G Csányi, M Simoncelli
Nat Commun
(2026)
17