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- Currently displaying 181 - 200 of 694 publications
Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials
Phys Chem Chem Phys
(2017)
19
1884
(doi: 10.1039/c6cp07671h)
Probing helical transitions in a DNA duplex.
Physical Chemistry Chemical Physics
(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)
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)
GPU-Accelerated Exploration of Biomolecular Energy Landscapes
J Chem Theory Comput
(2016)
12
6182
(doi: 10.1021/acs.jctc.6b00934)
Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification
Journal of chemical theory and computation
(2016)
12
6109
(doi: 10.1021/acs.jctc.6b00734)
Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes.
Journal of chemical theory and computation
(2016)
12
6077
(doi: 10.1021/acs.jctc.6b00667)
Probing helical transitions in a DNA duplex†
Physical Chemistry Chemical Physics
(2016)
(doi: 10.1039/C6CP06309H)
Impurity effects on solid–solid transitions in atomic clusters
Nanoscale
(2016)
8
18326
(doi: 10.1039/c6nr06299g)
Potential energy landscapes of tetragonal pyramid molecules
Chemical Physics Letters
(2016)
664
5
(doi: 10.1016/j.cplett.2016.09.058)
Prediction of sepsis in the intensive care unit with minimal electronic health record data: A machine learning approach
JMIR Med Inform
(2016)
4
e28
(doi: 10.2196/medinform.5909)
Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2
The Journal of Physical Chemistry C
(2016)
120
19521
(doi: 10.1021/acs.jpcc.6b05307)
Structural analysis of high-dimensional basins of attraction.
Phys Rev E
(2016)
94
031301
(doi: 10.1103/PhysRevE.94.031301)
Trapping of hydrogen atoms inside small beryllium clusters and their ions
Chemical Physics Letters
(2016)
659
282
(doi: 10.1016/j.cplett.2016.07.054)
Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 mm
Science
(2016)
352
1194
(doi: 10.1126/science.aad8625)
Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl.
J Chem Phys
(2016)
145
024505
(doi: 10.1063/1.4954324)
Kinetic Transition Networks for the Thomson Problem and Smale’s Seventh Problem
Phys Rev Lett
(2016)
117
028301
The potential energy landscape for crystallisation of a Lennard-Jones fluid
Journal of Statistical Mechanics Theory and Experiment
(2016)
2016
074001
Energy landscapes for a machine-learning prediction of patient discharge.
Physical review. E
(2016)
93
063310
(doi: 10.1103/physreve.93.063310)
Conformational Energy Landscape of the Ritonavir Molecule.
J Phys Chem B
(2016)
120
4331
(doi: 10.1021/acs.jpcb.5b12272)
