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- Currently displaying 161 - 180 of 692 publications
Exploiting sparsity in free energy basin-hopping
Chemical Physics Letters
(2017)
685
288
(doi: 10.1016/j.cplett.2017.07.081)
Machine learning techniques for improving prediction of unplanned intensive care readmission
(2017)
ESICM LIVES 2017 30th ESICM Annual Congress. September 23-27, 2017 Abstracts
Intensive Care Med Exp
(2017)
5(Suppl 2)
44
(doi: 10.1186/s40635-017-0151-4)
Prediction of early unplanned intensive care unit readmission in a UK tertiary care hospital: a cross-sectional machine learning approach
BMJ open
(2017)
7
e017199
(doi: 10.1136/bmjopen-2017-017199)
Optimal Alignment of Structures for Finite and Periodic Systems
Journal of Chemical Theory and Computation
(2017)
13
4914
(doi: 10.1021/acs.jctc.7b00543)
Energy landscapes and dynamics of glycine on Cu(110).
Physical Chemistry Chemical Physics
(2017)
19
16600
(doi: 10.1039/c7cp02716h)
Exploring biomolecular energy landscapes.
Chemical Communications
(2017)
53
6974
(doi: 10.1039/c7cc02413d)
Machine learning landscapes and predictions for patient outcomes
R Soc Open Sci
(2017)
4
170175
(doi: 10.1098/rsos.170175)
Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host-Guest Complexes
Journal of the American Chemical Society
(2017)
139
12985
(doi: 10.1021/jacs.7b04821)
Energy landscapes for machine learning
Physical Chemistry Chemical Physics
(2017)
19
12585
(doi: 10.1039/c7cp01108c)
Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field
J Phys Chem B
(2017)
121
2989
(doi: 10.1021/acs.jpcb.7b00819)
Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems.
The Journal of Chemical Physics
(2017)
146
124103
(doi: 10.1063/1.4977794)
Decoding heat capacity features from the energy landscape
Physical Review E
(2017)
95
030105
(doi: 10.1103/PhysRevE.95.030105)
What Makes Telomeres Unique?
The journal of physical chemistry. B
(2017)
121
2207
(doi: 10.1021/acs.jpcb.6b08780)
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations
Journal of Chemical Theory and Computation
(2017)
13
1468
(doi: 10.1021/acs.jctc.7b00024)
Atomic clusters with addressable complexity
The Journal of Chemical Physics
(2017)
146
054306
(doi: 10.1063/1.4974838)
Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials
Phys Chem Chem Phys
(2017)
19
1884
(doi: 10.1039/c6cp07671h)
Machine learning prediction for classification of outcomes in local minimisation
Chemical Physics Letters
(2017)
667
158
(doi: 10.1016/j.cplett.2016.11.031)
A stress tensor eigenvector projection space for the (H2O)5 potential energy surface
Chemical Physics Letters
(2017)
667
25
(doi: 10.1016/j.cplett.2016.11.028)
