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- Currently displaying 101 - 120 of 709 publications
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
J Phys Condens 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)
Nearly reducible finite Markov chains: Theory and algorithms
Journal of Chemical Physics
(2021)
(doi: 10.1063/5.0060978)
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
(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)
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.
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)
Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling.
Frontiers in Chemistry
(2020)
8
575195
(doi: 10.3389/fchem.2020.575195)
Fragility and correlated dynamics in supercooled liquids
The Journal of chemical physics
(2020)
153
124501
(doi: 10.1063/5.0015091)
Archetypal landscapes for deep neural networks
Proceedings of the National Academy of Sciences
(2020)
117
21857
(doi: 10.1073/pnas.1919995117)
