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- Currently displaying 21 - 40 of 697 publications
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
J Chem Theory Comput
(2024)
20
10986
(doi: 10.1021/acs.jctc.4c01157)
The energy landscape of Aβ42: a funnel to disorder for the monomer becomes a folding funnel for self-assembly.
Chemical communications (Cambridge, England)
(2024)
60
13574
(doi: 10.1039/d4cc02856b)
Double-Bridging Increases the Stability of Zinc(II) Metal–Organic Cages
J Am Chem Soc
(2024)
146
30958
(doi: 10.1021/jacs.4c09742)
Design principles for energy transfer in the photosystem II supercomplex from kinetic transition networks
Nature Communications
(2024)
15
8763
(doi: 10.1038/s41467-024-53138-z)
Guest binding is governed by multiple stimuli in low-symmetry metal-organic cages containing bis-pyridyl(imine) vertices
Chem
(2024)
11
102288
(doi: 10.1016/j.chempr.2024.08.011)
Efficient Composite Infrared Spectroscopy: Combining the Doubly-Harmonic Approximation with Machine Learning Potentials
(2024)
(doi: 10.48550/arxiv.2408.08174)
Energy landscapes for clusters of hexapeptides
Journal of Chemical Physics
(2024)
161
054112
(doi: 10.1063/5.0220652)
Vibrational Energy Landscapes and Energy Flow in GPCRs
The 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.
Journal of chemical theory and computation
(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
(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)
A Multilevel Framework for Analysis of Protein Folding Involving Disulphide Bond Formation
The journal of physical chemistry. B
(2024)
128
3145
(doi: 10.1021/acs.jpcb.4c00104)
Analysis and interpretation of first passage time distributions featuring rare events.
Physical Chemistry Chemical Physics
(2024)
26
1640
(doi: 10.1039/d3cp04199a)
Unusual Facet-Dependent Sintering in Pd-TiO2 Catalysts Revealed by Theory and Experiment
ACS Catalysis
(2024)
14
1608
(doi: 10.1021/acscatal.3c05367)
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.
Physical Chemistry Chemical Physics
(2024)
26
695
(doi: 10.1039/d3cp03897a)
Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)
Digital Discovery
(2024)
3
637
(doi: 10.1039/d3dd00204g)
