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- Currently displaying 61 - 80 of 681 publications
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials
– The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
(2022)
126,
2342
(doi: 10.1021/acs.jpca.2c00834)
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules
– Frontiers in Molecular Biosciences
(2022)
9,
(doi: 10.3389/fmolb.2022.820792)
The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules.
– Front Mol Biosci
(2022)
9,
820792
(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
– 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)
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
– J Phys Chem B
(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
– Journal of chemical information and modeling
(2021)
61,
1204
(doi: 10.1021/acs.jcim.0c01292)
Energy Landscapes for Electronic Structure
– J Chem Theory Comput
(2020)
17,
151
(doi: 10.1021/acs.jctc.0c00772)
