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
The Journal of Chemical Physics
(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 Genomics and Bioinformatics
(2025)
7
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)
Cyclically sheared colloidal gels: structural change and delayed failure time.
H Bhaumik, JE Hallett, TB Liverpool, RL Jack, CP Royall
Soft Matter
(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)
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models.
H Poudel, PH Shaon, DJ Wales, DM Leitner
Physical chemistry chemical physics : PCCP
(2025)
27
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, I Sanchez-Burgos, A Rey, R Collepardo-Guevara, AR Tejedor, JR Espinosa
(2025)
Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins
M Schäffler, DJ Wales, B Strodel
Journal of Physical Chemistry B
(2025)
129
Differential stability and dynamics of DNA-based and RNA-based coacervates affect non-enzymatic RNA chemistry
KK Nakashima, FZ Mihoubi, JS Saraya, KO Russell, F Rahmatova, JD Robinson, MJ Maristany, J Huertas, R Rubio-Sánchez, R Collepardo-Guevara, DK O’Flaherty, C Bonfio
Nature Communications
(2025)
16
Oct4 clusters promote DNA accessibility by enhancing chromatin plasticity
J Huertas, MJ Maristany, R Collepardo-Guevara
(2025)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks
Y Yang, SY Hu, TK Ronson, PCP Teeuwen, S Gaikwad, AW Heard, DJ Wales, JR Nitschke
Angewandte Chemie
(2025)
Design and Structural Transformations of Zinc(II) Knotted Cage Frameworks.
Y Yang, SY Hu, TK Ronson, PCP Teeuwen, S Gaikwad, AW Heard, DJ Wales, JR Nitschke
Angew Chem Int Ed Engl
(2025)
Entropy production rate in thermodynamically consistent flocks
T Agranov, RL Jack, ME Cates, É Fodor
New Journal of Physics
(2025)
27
Transcorrelated methods for multireference problems.
JP Haupt, EMC Christlmaier, P López Ríos, NA Bogdanov, D Kats, A Alavi
J Chem Phys
(2025)
163
When Are Dopant d-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
F Berger, A Michaelides
Journal of the American Chemical Society
(2025)
147
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.
Y Litman, A Michaelides
Journal of the American Chemical Society
(2025)
Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans
P Wesolowski, D Wales, K Bojarski
The journal of physical chemistry. B
(2025)
129
Unexpected Oversolubility of CO2 Measured at Electrode–Electrolyte Interfaces
Z Coady, SGH Brookes, Z Shen, BJ Rhodes, G Mapstone, Z Xu, W Yu, H Nishihara, C Schran, A Michaelides, AC Forse
Journal of the American Chemical Society
(2025)
147
Predicting Saturation Concentrations of Phase-Separating Proteins via Thermodynamic Integration.
E Pedraza, AR Tejedor, A Feito, F Gámez, R Collepardo-Guevara, E Sanz, JR Espinosa
Journal of Chemical Theory and Computation
(2025)
21
Individual and Cooperative Superexchange Enhancement in Cuprates
T Jiang, NA Bogdanov, A Alavi, J Chen
Journal of chemical theory and computation
(2025)
21
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non-covalent interaction energies in the A24 dataset.
S Lambie, C Rickert, D Usvyat, A Alavi, D Kats
J Chem Phys
(2025)
163
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption.
M Sprik
The Journal of Chemical Physics
(2025)
163
Transcorrelated theory for transition-metal atoms
K Simula, M-A Filip, A Alavi
Physical Review A
(2025)
112
The energy landscape of folding in n-C14H30 described by a machine-learned potential
TC Allison, JM Bowman, PL Houston, Y Pillai, C Qu, DJ Wales
J Chem Phys
(2025)
163
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.
F Della Pia, BX Shi, YS Al-Hamdani, D Alfé, TA Anderson, M Barborini, A Benali, M Casula, ND Drummond, M Dubecký, C Filippi, PRC Kent, JT Krogel, P López Ríos, A Lüchow, Y Luo, A Michaelides, L Mitas, K Nakano, RJ Needs, MC Per, A Scemama, J Schultze, R Shinde, E Slootman, S Sorella, A Tkatchenko, M Towler, CJ Umrigar, LK Wagner, WA Wheeler, H Zhou, A Zen
J Chem Phys
(2025)
163