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- Currently displaying 41 - 60 of 704 publications
Vibrational Energy Landscapes and Energy Flow in GPCRs
Journal of Physical Chemistry B
(2024)
128
7568
(doi: 10.1021/acs.jpcb.4c04513)
Explainable Gaussian processes: a loss landscape perspective
Machine Learning Science and Technology
(2024)
5
035025
(doi: 10.1088/2632-2153/ad62ad)
Oscillatory Active State of a Pd Nanocatalyst Identified by In Situ Capture of the Instantaneous Structure-Activity Change at the Atomic Scale
J Am Chem Soc
(2024)
146
18341
(doi: 10.1021/jacs.4c02830)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
J Chem Theory Comput
(2024)
20
5306
(doi: 10.1021/acs.jctc.4c00379)
Energy Landscapes and Structural Ensembles of Glucagon-like Peptide‑1 Monomers
J Phys Chem B
(2024)
128
5601
(doi: 10.1021/acs.jpcb.4c01794)
Energy landscapes for the quantum approximate optimization algorithm
Physical Review A (PRA)
(2024)
109
062602
(doi: 10.1103/PhysRevA.109.062602)
100 Years of the Lennard-Jones Potential
Journal of chemical theory and computation
(2024)
20
3379
(doi: 10.1021/acs.jctc.4c00135)
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation
The journal of physical chemistry. B
(2024)
128
3145
(doi: 10.1021/acs.jpcb.4c00104)
Unusual Facet-Dependent Sintering in Pd–TiO2 Catalysts Revealed by Theory and Experiment
ACS Catalysis
(2024)
14
1608
(doi: 10.1021/acscatal.3c05367)
Analysis and interpretation of first passage time distributions featuring rare events
Phys Chem Chem Phys
(2024)
26
1640
(doi: 10.1039/d3cp04199a)
On the Global Minimum of the Classical Potential Energy for Clusters Bound by Many-Body Forces
Journal of Statistical Physics
(2024)
191
8
(doi: 10.1007/s10955-023-03215-2)
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins
Phys Chem Chem Phys
(2024)
26
695
(doi: 10.1039/d3cp03897a)
Effect of Cooling Rate and Molecular Weight on the Non- Isothermal Crystallization of Polyethylene
(2024)
(doi: 10.2139/ssrn.5003379)
Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
Digital Discovery
(2024)
3
637
(doi: 10.1039/d3dd00204g)
Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations
(2024)
34
165
(doi: 10.1007/978-3-031-52078-5_11)
On the global minimum of the classical potential energy for clusters bound by many-body forces
(2023)
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
(2023)
Energy landscapes for proteins described by the UNRES coarse-grained potential.
Biophysical Chemistry
(2023)
303
107107
(doi: 10.1016/j.bpc.2023.107107)
Global analysis of energy landscapes for materials modeling: A test case for C60
The Journal of chemical physics
(2023)
159
104107
(doi: 10.1063/5.0167857)
Energy Landscapes and Heat Capacity Signatures for Peptides Correlate with Phase Separation Propensity
QRB Discovery
(2023)
4
e7
(doi: 10.1017/qrd.2023.5)
