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- Currently displaying 21 - 40 of 659 publications
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
– Int J Mol Sci
(2023)
24,
10613
(doi: 10.3390/ijms241310613)
Stable and scalable computation of state visitation probabilities in finite Markov chains.
– The 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
– Philos Trans A Math Phys Eng Sci
(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)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
(2023)
(doi: 10.1101/2023.05.05.539523)
On the mechanism of polaritonic rate suppression from quantum transition
paths
(2023)
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing
– J Chem Theory Comput
(2023)
19,
1197
(doi: 10.1021/acs.jctc.2c01057)
Dynamic Diastereomerism on Chiral Surfaces.
– Journal of Physical Chemistry C
(2022)
127,
229
(doi: 10.1021/acs.jpcc.2c06351)
Nested sampling for physical scientists (vol 2, 39, 2022)
– Nature Reviews Methods Primers
(2022)
2,
44
(doi: 10.1038/s43586-022-00138-2)
Stochastic paths controlling speed and dissipation
– Physical review. E
(2022)
106,
054151
(doi: 10.1103/PhysRevE.106.054151)
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data
– J Chem Theory Comput
(2022)
18,
7733
(doi: 10.1021/acs.jctc.2c00657)
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins.
– The journal of physical chemistry. B
(2022)
126,
8381
(doi: 10.1021/acs.jpcb.2c04647)
Design of self-assembling mesoscopic Goldberg polyhedra.
– Nanoscale Adv
(2022)
4,
4272
(doi: 10.1039/d2na00447j)
Dynamical Signatures of Multifunnel Energy Landscapes.
– J Phys Chem Lett
(2022)
13,
6349
(doi: 10.1021/acs.jpclett.2c01258)
Exact electronic states with shallow quantum circuits through global optimisation
(2022)
(doi: 10.48550/arxiv.2207.00085)
Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations
– J Chem Theory Comput
(2022)
18,
3637
(doi: 10.1021/acs.jctc.2c00178)