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- Currently displaying 1 - 20 of 709 publications
Efficient searches for low-energy structures in clusters with thousands of particles: Application to the Thomson problem
Journal of Chemical Physics
(2026)
165
164104
(doi: 10.1063/5.0355867)
The AML-Associated A338V Mutation Rewires GPR183 Signaling through C-Terminal Ensemble Redistribution
J Am Chem Soc
(2026)
148
44228
(doi: 10.1021/jacs.6c10287)
Efficient Searches for Low-Energy Structures in Clusters with Thousands of Particles: Application to the Thomson Problem
(2026)
Real-Space Imaging of Thomson Charge Configurations in Superfluid Helium Nanodroplets
Physical Review Letters
(2026)
137
183001
(doi: 10.1103/qby4-bm6q)
An Energy Landscape for Elemental Carbon.
The Journal of Physical Chemistry Letters
(2026)
17
11747
(doi: 10.1021/acs.jpclett.6c02357)
Evolution of the energy landscape for n-alkanes: n-C14H30 to n-C20H42
The Journal of Chemical Physics
(2026)
165
054310
(doi: 10.1063/5.0343219)
Quantum Enhancement of Microcanonical Negative Heat Capacity Features in the Melting of Water Clusters.
Journal of Physical Chemistry Letters
(2026)
17
9231
(doi: 10.1021/acs.jpclett.6c02032)
Comparison of predictive approaches to the dynamics of activated catalytic processes
Physical chemistry chemical physics : PCCP
(2026)
28
13083
(doi: 10.1039/d6cp01329e)
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide.
Journal of the American Chemical Society
(2026)
148
21996
(doi: 10.1021/jacs.6c03511)
Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
J Chem Inf Model
(2026)
66
6159
(doi: 10.1021/acs.jcim.5c03159)
Decoding the Structural and Functional Impact of the Leukaemia-Associated A338V Mutation in GPR183
(2026)
(doi: 10.64898/2026.03.30.715362)
Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials.
J Chem Theory Comput
(2026)
22
5827
(doi: 10.1021/acs.jctc.5c02070)
Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials
The Journal of Chemical Physics
(2026)
164
064301
(doi: 10.1063/5.0317247)
Visualising the Energy Landscape for a Molecular Dynamics Trajectory
The Journal of Chemical Physics
(2026)
164
044112
(doi: 10.1063/5.0310206)
Encoding molecular structures in quantum machine learning
Machine Learning Science and Technology
(2025)
6
045076
(doi: 10.1088/2632-2153/ae304f)
Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields
(2025)
(doi: 10.26434/chemrxiv-2025-fl9pf)
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)
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clusters
Molecular Physics
(2025)
124
e2590148
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 Pccp
(2025)
27
22394
(doi: 10.1039/d5cp02918j)
