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- Currently displaying 81 - 100 of 691 publications
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.
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
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 : an Institute of Physics journal
(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.
Physical Review E
(2021)
104
015301
(doi: 10.1103/PhysRevE.104.015301)
Graph transformation and shortest paths algorithms for finite Markov chains
Phys Rev E
(2021)
103
063306
(doi: 10.1103/physreve.103.063306)
Side-chain polarity modulates the intrinsic conformational landscape of model dipeptides
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
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
Journal of Chemical Information and Modeling
(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.
J Chem Phys
(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)
