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- Currently displaying 181 - 200 of 700 publications
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)
Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations.
Journal of Chemical Theory and Computation
(2017)
13
1468
(doi: 10.1021/acsjctc.7b00024)
Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials.
Physical chemistry chemical physics : PCCP
(2017)
19
1884
(doi: 10.1039/c6cp07671h)
Probing helical transitions in a DNA duplex.
Phys Chem Chem Phys
(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)
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 Med Inform
(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.
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)
