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- Currently displaying 81 - 100 of 692 publications
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)
The energy landscape perspective: cutting a Gordian knot
(2022)
21
1
Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum Surfaces
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)
The energy landscapes of bidisperse particle assemblies on a sphere
Soft Matter
(2021)
17
9019
(doi: 10.1039/d1sm01140e)
Stochastic paths controlling speed and dissipation
(2021)
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
Phys Rev 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: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2021)
125
5809
(doi: 10.1021/acs.jpcb.1c02412)
Surface Chirality Influences Molecular Rotation upon Desorption.
Phys Rev Lett
(2021)
126
166101
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
Journal of Physical Chemistry A
(2021)
125
3776
(doi: 10.1021/acs.jpca.1c00903)
Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water
J Chem Inf Model
(2021)
61
1204
(doi: 10.1021/acs.jcim.0c01292)
Energy Landscapes for Electronic Structure
Journal of chemical theory and computation
(2020)
17
151
(doi: 10.1021/acs.jctc.0c00772)
Optimal dimensionality reduction of Markov chains using graph transformation
The Journal of Chemical Physics
(2020)
153
244108
(doi: 10.1063/5.0025174)
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications
Journal of chemical theory and computation
(2020)
17
497
(doi: 10.1021/acs.jctc.0c01043)
Rare events and first passage time statistics from the energy landscape.
J Chem Phys
(2020)
153
134115
(doi: 10.1063/5.0016244)
