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- Currently displaying 61 - 80 of 662 publications
Surface Chirality Influences Molecular Rotation upon Desorption.
– Physical Review Letters
(2021)
126,
166101
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
– J Phys Chem 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.
– J Chem Inf Model
(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.
– J Chem Theory Comput
(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 of the United States of America
(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.
– J Chem Phys
(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
– J Chem Phys
(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)
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: a European journal of chemical physics and physical chemistry
(2020)
21,
348
(doi: 10.1002/cphc.201901112)
