A foundation model for atomistic materials chemistry
The Journal of Chemical Physics
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184110
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Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.
Journal of chemical theory and computation
(2025)
acs.jctc.5c01377
(doi: 10.1021/acs.jctc.5c01377)
Cyclically sheared colloidal gels: structural change and delayed failure time.
Soft Matter
(2025)
(doi: 10.1039/d5sm00647c)
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
(2025)
(doi: 10.26434/chemrxiv-2025-6f4zq)
Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models.
Physical Chemistry Chemical Physics
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27
22394
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Determination of nucleotide-nucleotide and nucleotide-amino acid binding interactions from all-atom potential-of-mean-force calculations
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Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins
J Phys Chem B
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129
11430
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Differential stability and dynamics of DNA-based and RNA-based coacervates affect non-enzymatic RNA chemistry
Nature Communications
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Oct4 clusters promote DNA accessibility by enhancing chromatin plasticity
(2025)
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Entropy production rate in thermodynamically consistent flocks
New Journal of Physics
(2025)
27
104602
(doi: 10.1088/1367-2630/ae0c2e)
Transcorrelated methods for multireference problems
Journal of Chemical Physics
(2025)
163
144113
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When Are Dopant d‑States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
J Am Chem Soc
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147
37079
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Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.
Journal of the American Chemical Society
(2025)
jacs.5c12397
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Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans.
J Phys Chem B
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129
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Unexpected Oversolubility of CO2 Measured at Electrode-Electrolyte Interfaces.
Journal of the American Chemical Society
(2025)
147
36310
(doi: 10.1021/jacs.5c09712)
Predicting Saturation Concentrations of Phase-Separating Proteins via Thermodynamic Integration.
J Chem Theory Comput
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21
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Individual and Cooperative Superexchange Enhancement in Cuprates.
Journal of chemical theory and computation
(2025)
21
9364
(doi: 10.1021/acs.jctc.5c00755)
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non-covalent interaction energies in the A24 dataset
The Journal of chemical physics
(2025)
163
111101
(doi: 10.1063/5.0280601)
Thermodynamics of a compressible lattice gas crystal: Generalized Gibbs-Duhem equation and adsorption.
The Journal of Chemical Physics
(2025)
163
114702
(doi: 10.1063/5.0283508)
Transcorrelated theory for transition-metal atoms
Physical Review A
(2025)
112
032805
(doi: 10.1103/2ttg-789l)
The energy landscape of folding in n-C14H30 described by a machine-learned potential
J Chem Phys
(2025)
163
104307
(doi: 10.1063/5.0289549)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.
The Journal of Chemical Physics
(2025)
163
104110
(doi: 10.1063/5.0272974)
Learning strategies for optimised fitness in a model of cyclic dominance
New Journal of Physics
(2025)
27
084604
(doi: 10.1088/1367-2630/adfd05)
Charged peptides enriched in aromatic residues decelerate condensate ageing driven by cross-β-sheet formation.
Nat Commun
(2025)
16
8050
(doi: 10.1038/s41467-025-62686-x)
Deterministic optimization of Jastrow factors
The Journal of Chemical Physics
(2025)
163
084107
(doi: 10.1063/5.0284106)