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- Currently displaying 161 - 180 of 700 publications
Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation
The Journal of Chemical Physics
(2018)
148
094301
(doi: 10.1063/1.5006195)
Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework
Nanoscale
(2018)
10
2004
(doi: 10.1039/c7nr07123j)
Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA
J Phys Chem Lett
(2018)
9
229
(doi: 10.1021/acs.jpclett.7b01933)
Path Integral Energy Landscapes for Water Clusters
Journal of Chemical Theory and Computation
(2018)
15
33
(doi: 10.1021/acs.jctc.8b00675)
Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110}
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)
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)
Pathways for diffusion in the potential energy landscape of the network glass former SiO2.
Journal of Chemical Physics
(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)
Machine learning techniques for improving prediction of unplanned intensive care readmission
Intensive Care Med Exp
(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)
Physical chemistry chemical physics : PCCP
(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)
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)
