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- Currently displaying 161 - 180 of 691 publications
Properties of kinetic transition networks for atomic clusters and glassy solids
Phys Chem Chem Phys
(2017)
19
25498
(doi: 10.1039/c7cp03346j)
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 medicine experimental
(2017)
5
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).
Phys Chem Chem Phys
(2017)
19
16600
(doi: 10.1039/c7cp02716h)
Exploring biomolecular energy landscapes.
Chemical communications (Cambridge, England)
(2017)
53
6974
(doi: 10.1039/c7cc02413d)
Machine learning landscapes and predictions for patient outcomes.
Royal Society open science
(2017)
4
170175
(doi: 10.1098/rsos.170175)
Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host-Guest Complexes.
J Am Chem Soc
(2017)
139
12985
(doi: 10.1021/jacs.7b04821)
Energy landscapes for machine learning.
Physical chemistry chemical physics : PCCP
(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.
Journal of Physical Chemistry 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.
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?
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/acsjctc.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
Physical chemistry chemical physics : PCCP
(2017)
19
1884
(doi: 10.1039/c6cp07671h)
Probing helical transitions in a DNA duplex
Physical chemistry chemical physics : PCCP
(2017)
19
878
(doi: 10.1039/c6cp06309h)
Machine learning prediction for classification of outcomes in local minimisation
Chemical Physics Letters
(2017)
667
158
(doi: 10.1016/j.cplett.2016.11.031)
