Tips on using this search form
- All search terms are case-insensitive
- If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
- To reset the search form, click here
- Currently displaying 101 - 120 of 704 publications
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
(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
Phys Rev Lett
(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.
J Chem Theory Comput
(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
The Journal of Chemical Physics
(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)
Protein energy landscape exploration with structure-based models.
Curr Opin Struct Biol
(2020)
64
145
(doi: 10.1016/j.sbi.2020.07.003)
Improving double-ended transition state searches for soft-matter systems
The Journal of Chemical Physics
(2020)
153
034104
(doi: 10.1063/5.0011829)
Efficient and exact sampling of transition path ensembles on Markovian networks.
The Journal of Chemical Physics
(2020)
153
024121
(doi: 10.1063/5.0012128)
A well-behaved theoretical framework for ReaxFF reactive force fields
Journal of Chemical Physics
(2020)
153
021102
(doi: 10.1063/5.0013906)
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
(2020)
124
4062
(doi: 10.1021/acs.jpcb.0c01420)
From sticky-hard-sphere to Lennard-Jones-type clusters.
Physical Review E
(2020)
97
043309
(doi: 10.1103/physreve.97.043309)
Defining, Calculating, and Converging Observables of a Kinetic Transition Network
J Chem Theory Comput
(2020)
16
2661
(doi: 10.1021/acs.jctc.9b01211)
