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- Currently displaying 1 - 20 of 654 publications
100 Years of the Lennard-Jones Potential
– J Chem Theory Comput
(2024)
20,
3379
(doi: 10.1021/acs.jctc.4c00135)
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
– The Journal of Physical Chemistry B
(2024)
128,
3145
(doi: 10.1021/acs.jpcb.4c00104)
Analysis and interpretation of first passage time distributions featuring rare events
– Phys Chem Chem Phys
(2024)
26,
1640
(doi: 10.1039/d3cp04199a)
Unusual Facet-Dependent Sintering in Pd–TiO2 Catalysts Revealed by Theory and Experiment
– ACS Catalysis
(2024)
14,
1608
(doi: 10.1021/acscatal.3c05367)
On the Global Minimum of the Classical Potential Energy for Clusters Bound by Many-Body Forces
– Journal of Statistical Physics
(2024)
191,
8
(doi: 10.1007/s10955-023-03215-2)
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins.
– Physical Chemistry Chemical Physics
(2024)
26,
695
(doi: 10.1039/d3cp03897a)
Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
– Digital Discovery
(2024)
3,
637
(doi: 10.1039/d3dd00204g)
On the global minimum of the classical potential energy for clusters
bound by many-body forces
(2023)
Global analysis of energy landscapes for materials modeling: A test case for C60.
– The Journal of chemical physics
(2023)
159,
104107
(doi: 10.1063/5.0167857)
Energy landscapes for proteins described by the UNRES coarse-grained potential
– Biophysical chemistry
(2023)
303,
107107
(doi: 10.1016/j.bpc.2023.107107)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity.
– QRB Discov
(2023)
4,
e7
(doi: 10.1017/qrd.2023.5)
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level.
– The Journal of chemical physics
(2023)
159,
064801
(doi: 10.1063/5.0159367)
Exact electronic states with shallow quantum circuits from global optimisation
– npj Quantum Information
(2023)
9,
75
(doi: 10.1038/s41534-023-00744-2)
On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths.
– The journal of physical chemistry letters
(2023)
14,
6888
(doi: 10.1021/acs.jpclett.3c01188)
Triplet-Encoded Prebiotic RNA Aminoacylation
– Journal of the American Chemical Society
(2023)
145,
15971
(doi: 10.1021/jacs.3c03931)
Evolution of $K$-means solution landscapes with the addition of dataset
outliers and a robust clustering comparison measure for their analysis
(2023)
Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides.
– International journal of molecular sciences
(2023)
24,
10613
(doi: 10.3390/ijms241310613)
Stable and scalable computation of state visitation probabilities in finite Markov chains.
– J Chem Phys
(2023)
158,
211103
(doi: 10.1063/5.0154772)
Archetypal solution spaces for clustering gene expression datasets in
identification of cancer subtypes
(2023)
Analysing ill-conditioned Markov chains.
– Philos Trans A Math Phys Eng Sci
(2023)
381,
20220245
(doi: 10.1098/rsta.2022.0245)
