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- Currently displaying 1 - 20 of 609 publications
Dynamical Signatures of Multifunnel Energy Landscapes
– J Phys Chem Lett
(2022)
13,
6349
(DOI: 10.1021/acs.jpclett.2c01258)
Author Correction: Nested sampling for physical scientists
– Nature Reviews Methods Primers
(2022)
2,
44
(DOI: 10.1038/s43586-022-00138-2)
Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations
– Journal of chemical theory and computation
(2022)
18,
3637
(DOI: 10.1021/acs.jctc.2c00178)
Nested sampling for physical scientists
– Nature Reviews Methods Primers
(2022)
2,
39
(DOI: 10.1038/s43586-022-00121-x)
On the capacity and superposition of minima in neural network loss function landscapes
– Machine Learning: Science and Technology
(2022)
3,
025004
(DOI: 10.1088/2632-2153/ac64e6)
Energy Landscapes for Base-Flipping in a Model DNA Duplex
– The Journal of Physical Chemistry B
(2022)
126,
3012
(DOI: 10.1021/acs.jpcb.2c00340)
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials.
– The Journal of Physical Chemistry A
(2022)
126,
2342
(DOI: 10.1021/acs.jpca.2c00834)
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
– Front Mol Biosci
(2022)
9,
820792
(DOI: 10.3389/fmolb.2022.820792)
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
– Frontiers in Molecular Biosciences
(2022)
9,
(DOI: 10.3389/fmolb.2022.820792)
Characterising the area under the curve loss function landscape
– Machine Learning: Science and Technology
(2022)
3,
015019
(DOI: 10.1088/2632-2153/ac49a9)
Elucidating the solution structure of the K-means cost function using energy landscape theory.
– The Journal of Chemical Physics
(2022)
156,
054109
(DOI: 10.1063/5.0078793)
Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum Surfaces
– The Journal of Physical Chemistry C
(2021)
125,
27938
(DOI: 10.1021/acs.jpcc.1c09120)
Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential.
– Journal of Physics: Condensed Matter
(2021)
34,
034004
(DOI: 10.1088/1361-648x/ac2f6d)
Minimal Design Principles for Icosahedral Virus Capsids.
– ACS Nano
(2021)
15,
14873
(DOI: 10.1021/acsnano.1c04952)
Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability
– Physical Review E
(2021)
104,
015301
(DOI: 10.1103/physreve.104.015301)
Graph transformation and shortest paths algorithms for finite Markov chains.
– Physical Review E: Statistical, Nonlinear, and Soft Matter Physics
(2021)
103,
063306
(DOI: 10.1103/PhysRevE.103.063306)
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides
– The Journal of Physical Chemistry B
(2021)
125,
5809
(DOI: 10.1021/acs.jpcb.1c02412)
Surface Chirality Influences Molecular Rotation upon Desorption
– Physical review letters
(2021)
126,
166101
Crystal structure prediction for benzene using basin-hopping global optimization
– The journal of physical chemistry. A
(2021)
125,
3776
(DOI: 10.1021/acs.jpca.1c00903)
