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- Currently displaying 41 - 60 of 691 publications
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)
Effect of Cooling Rate and Molecular Weight on the Non- Isothermal Crystallization of Polyethylene
(2024)
(doi: 10.2139/ssrn.5003379)
Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations
(2024)
34
165
(doi: 10.1007/978-3-031-52078-5_11)
On the global minimum of the classical potential energy for clusters bound by many-body forces
(2023)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
(2023)
Energy landscapes for proteins described by the UNRES coarse-grained potential.
Biophysical chemistry
(2023)
303
107107
(doi: 10.1016/j.bpc.2023.107107)
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 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)
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)
Evolution of $K$-means solution landscapes with the addition of dataset outliers and a robust clustering comparison measure for their analysis
(2023)
Stable and scalable computation of state visitation probabilities in finite Markov chains
Journal of Chemical Physics
(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
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
(2023)
381
20220245
(doi: 10.1098/rsta.2022.0245)
Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides
(2023)
(doi: 10.1101/2023.05.17.541223)
