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- Currently displaying 221 - 240 of 689 publications
Design of a Kagome lattice from soft anisotropic particles
Soft Matter
(2015)
11
6663
(doi: 10.1039/c5sm01191d)
Energy landscapes, folding mechanisms, and kinetics of RNA tetraloop hairpins
Journal of the American Chemical Society
(2014)
52
18052
(doi: 10.1021/ja5100756)
Benchmarks for characterization of minima, transition states, and pathways in atomic, molecular, and condensed matter systems
Journal of Chemical Theory and Computation
(2014)
10
5476
(doi: 10.1021/ct5008718)
The effect of dispersion damping functions on the structure of water clusters
Chemical Physics
(2014)
444
23
Direct observation of intermediates in a thermodynamically controlled solid-state dynamic covalent reaction.
Journal of the American Chemical Society
(2014)
136
16156
(doi: 10.1021/ja500707z)
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
Journal of Chemical Theory and Computation
(2014)
10
5599
(doi: 10.1021/ct500797a)
Structure prediction for multicomponent materials using biminima.
Physical review letters
(2014)
113
156102
Large-Scale Density Functional Theory Transition State Searching in Enzymes
J Phys Chem Lett
(2014)
5
3614
(doi: 10.1021/jz5018703)
Investigating the Solid-Liquid Phase Transition of Water Nanofilms Using the Generalized Replica Exchange Method
The Journal of Chemical Physics
(2014)
141
18C525
(doi: 10.1063/1.4896513.)
Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method.
Journal of Chemical Physics
(2014)
141
18c525
(doi: 10.1063/1.4896513)
Communication: Newton homotopies for sampling stationary points of potential energy landscapes.
J Chem Phys
(2014)
141
121104
(doi: 10.1063/1.4896657)
Superposition enhanced nested sampling
Physical Review X
(2014)
4
031034
(doi: 10.1103/PhysRevX.4.031034)
Communication: optimal parameters for basin-hopping global optimization based on Tsallis statistics.
The Journal of Chemical Physics
(2014)
141
071101
(doi: 10.1063/1.4893344)
Communication: Analysing kinetic transition networks for rare events.
The Journal of chemical physics
(2014)
141
041104
(doi: 10.1063/1.4891356)
Structure and properties of DNA in apolar solvents.
J Phys Chem B
(2014)
118
8540
(doi: 10.1021/jp503816r)
Certification and the potential energy landscape
The Journal of chemical physics
(2014)
140
224114
(doi: 10.1063/1.4881638)
Potential energy landscape of the two-dimensional XY model: Higher-index stationary points
The Journal of chemical physics
(2014)
140
224503
(doi: 10.1063/1.4880417)
An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians.
The Journal of chemical physics
(2014)
140
194104
(doi: 10.1063/1.4875697)
Clusters of Coarse-Grained Water Molecules
The Journal of Physical Chemistry A
(2014)
118
7338
(doi: 10.1021/jp4119666)
