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- Currently displaying 241 - 260 of 700 publications
The effect of dispersion damping functions on the structure of water clusters
Chemical Physics
(2014)
444
23
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations.
J Chem Theory Comput
(2014)
10
5599
(doi: 10.1021/ct500797a)
Direct observation of intermediates in a thermodynamically controlled solid-state dynamic covalent reaction.
J Am Chem Soc
(2014)
136
16156
(doi: 10.1021/ja500707z)
Structure prediction for multicomponent materials using biminima.
Physical review letters
(2014)
113
156102
Large-Scale Density Functional Theory Transition State Searching in Enzymes.
The journal of physical chemistry letters
(2014)
5
3614
(doi: 10.1021/jz5018703)
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)
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.)
Communication: Newton homotopies for sampling stationary points of potential energy landscapes
Journal of Chemical Physics
(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
Journal of Chemical Physics
(2014)
141
041104
(doi: 10.1063/1.4891356)
Structure and properties of DNA in apolar solvents.
The journal of physical chemistry. B
(2014)
118
8540
(doi: 10.1021/jp503816r)
Certification and the potential energy landscape.
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)
Proton transfer pathways, energy landscape, and kinetics in creatine-water systems
The journal of physical chemistry. B
(2014)
118
1969
(doi: 10.1021/jp410172k)
Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods
Biophysical Journal
(2014)
106
256a
(doi: 10.1016/j.bpj.2013.11.1505)
