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- Currently displaying 161 - 180 of 693 publications
Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates.
The Journal of Physical Chemistry Letters
(2017)
8
5402
(doi: 10.1021/acs.jpclett.7b02543)
Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch
J Chem Phys
(2017)
147
152715
(doi: 10.1063/1.4997377)
Pathways for diffusion in the potential energy landscape of the network glass former SiO2
J Chem Phys
(2017)
147
152726
(doi: 10.1063/1.5005924)
Properties of kinetic transition networks for atomic clusters and glassy solids.
Physical Chemistry Chemical Physics
(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)
ESICM LIVES 2017
Intensive Care Medicine Experimental
(2017)
5(Suppl 2)
44
(doi: 10.1186/s40635-017-0151-4)
Machine learning techniques for improving prediction of unplanned intensive care readmission
(2017)
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.
J Chem Theory Comput
(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)
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)
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.
The Journal of Chemical Physics
(2017)
146
124103
(doi: 10.1063/1.4977794)
Decoding heat capacity features from the energy landscape
Phys Rev 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
J Chem Theory Comput
(2017)
13
1468
(doi: 10.1021/acsjctc.7b00024)
