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- Currently displaying 141 - 160 of 682 publications
Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110}
The Journal of Physical Chemistry C
(2017)
122
782
(doi: 10.1021/acs.jpcc.7b06847)
Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates.
J Phys Chem Lett
(2017)
8
5402
(doi: 10.1021/acs.jpclett.7b02543)
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)
Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch.
The Journal of chemical physics
(2017)
147
152715
(doi: 10.1063/1.4997377)
Properties of kinetic transition networks for atomic clusters and glassy solids
Physical chemistry chemical physics : PCCP
(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.
Intensive Care Med Exp
(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
(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
Journal of the American Chemical Society
(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
The 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
J Chem Phys
(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?
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)
