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- Currently displaying 41 - 60 of 695 publications
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
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
Phys Chem Chem Phys
(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)
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)
Effect of Cooling Rate and Molecular Weight on the Non- Isothermal Crystallization of Polyethylene
(2024)
(doi: 10.2139/ssrn.5003379)
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)
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 for proteins described by the UNRES coarse-grained potential.
Biophysical Chemistry
(2023)
303
107107
(doi: 10.1016/j.bpc.2023.107107)
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity
QRB discovery
(2023)
4
e7
(doi: 10.1017/qrd.2023.5)
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level
Journal of Chemical Physics
(2023)
159
064801
(doi: 10.1063/5.0159367)
Exact electronic states with shallow quantum circuits from global optimisation
Npj Quantum Information
(2023)
9
75
(doi: 10.1038/s41534-023-00744-2)
On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths.
J Phys Chem Lett
(2023)
14
6888
(doi: 10.1021/acs.jpclett.3c01188)
Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides.
International Journal of Molecular Sciences
(2023)
24
10613
(doi: 10.3390/ijms241310613)
Evolution of $K$-means solution landscapes with the addition of dataset outliers and a robust clustering comparison measure for their analysis
(2023)
