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- Currently displaying 81 - 100 of 683 publications
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
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.
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
Current opinion in structural biology
(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)
A well-behaved theoretical framework for ReaxFF reactive force fields.
J Chem Phys
(2020)
153
021102
(doi: 10.1063/5.0013906)
Efficient and exact sampling of transition path ensembles on Markovian networks.
Journal of Chemical Physics
(2020)
153
024121
(doi: 10.1063/5.0012128)
Energy Landscapes of Deoxyxylo- A nd Xylo-Nucleic Acid Octamers
Journal of Physical Chemistry B
(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)
Affinity-Selected Bicyclic Peptide G‑Quadruplex Ligands Mimic a Protein-like Binding Mechanism
J Am Chem Soc
(2020)
142
8367
(doi: 10.1021/jacs.0c01879)
Defining, Calculating, and Converging Observables of a Kinetic Transition Network
Journal of Chemical Theory and Computation
(2020)
16
2661
(doi: 10.1021/acs.jctc.9b01211)
Perspective: New Insights From Loss Function Landscapes of Neural Networks
Machine Learning: Science and Technology
(2020)
1
023002
(doi: 10.1088/2632-2153/ab7aef)
Counterion-trapped-molecules: from high polarity and enriched IR spectra to induced isomerization
Chemphyschem
(2020)
21
348
(doi: 10.1002/cphc.201901112)
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants.
Journal of Chemical Theory and Computation
(2020)
16
800
(doi: 10.1021/acs.jctc.9b01042)
A multifunnel energy landscape encodes the competing $\alpha$-helix and $\beta$-hairpin conformations for a designed peptide
Physical chemistry chemical physics : PCCP
(2020)
22
1359
(doi: 10.1039/c9cp04778f)
