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- Currently displaying 241 - 260 of 704 publications
The effect of dispersion damping functions on the structure of water clusters
Chemical Physics
(2014)
444
23
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)
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.
J Chem Theory Comput
(2014)
10
5599
(doi: 10.1021/ct500797a)
Structure Prediction for Multicomponent Materials Using Biminima
Physical review letters
(2014)
113
156102
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)
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
The Journal of Chemical Physics
(2014)
141
18C525
(doi: 10.1063/1.4896513.)
Communication: Newton homotopies for sampling stationary points of potential energy landscapes.
The 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
J Chem Phys
(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
Journal of Physical Chemistry B
(2014)
118
8540
(doi: 10.1021/jp503816r)
Certification and the potential energy landscape.
J Chem Phys
(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
Journal of Physical Chemistry B
(2014)
118
1969
(doi: 10.1021/jp410172k)
