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- Currently displaying 201 - 220 of 709 publications
QTAIM and Stress Tensor Interpretation of the (H2O)5 Potential Energy Surface
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
37
2712
(doi: 10.1002/jcc.24498)
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 Medical Informatics
(2016)
4
67
(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
Journal of Physical Chemistry C
(2016)
120
19521
(doi: 10.1021/acs.jpcc.6b05307)
Structural analysis of high-dimensional basins of attraction.
Physical review. 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 μm.
Science (New York, N.Y.)
(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.
Physical Review Letters
(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.
Journal of Physical Chemistry B
(2016)
120
4331
(doi: 10.1021/acs.jpcb.5b12272)
Dynamical properties of two- and three-dimensional colloidal clusters of six particles.
Phys Chem Chem Phys
(2016)
18
12725
(doi: 10.1039/c6cp00677a)
Energy landscapes for a machine learning application to series data.
The Journal of chemical physics
(2016)
144
124119
(doi: 10.1063/1.4944672)
Quantum tunneling splittings from path-integral molecular dynamics.
The Journal of chemical physics
(2016)
144
114108
(doi: 10.1063/1.4943867)
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.
Science
(2016)
351
1310
(doi: 10.1126/science.aae0012)
Isotopic and tunneling patterns in water clusters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251
Energy landscapes and persistent minima.
The Journal of chemical physics
(2016)
144
054109
(doi: 10.1063/1.4941052)
