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- Currently displaying 221 - 240 of 685 publications
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.
Phys Rev Lett
(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
J Chem Phys
(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
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)
Proton Transfer Pathways, Energy Landscape, and Kinetics in Creatine-Water Systems
The journal of physical chemistry. B
(2014)
118
1969
(doi: 10.1021/jp410172k)
A Kinetic Approach to the Sequence–Aggregation Relationship in Disease-Related Protein Assembly
The journal of physical chemistry. B
(2014)
118
1003
(doi: 10.1021/jp412648u)
A conformational factorisation approach for estimating the binding free energies of macromolecules.
Physical chemistry chemical physics : PCCP
(2014)
16
2842
(doi: 10.1039/c3cp53537a)
