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- Currently displaying 201 - 220 of 689 publications
Energetically favoured defects in dense packings of particles on spherical surfaces.
Soft Matter
(2016)
12
5708
(doi: 10.1039/c6sm00489j)
Response to "Comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)].
Journal of Chemical Physics
(2015)
143
247102
(doi: 10.1063/1.4939011)
Rate constants, timescales, and free energy barriers
Journal of Non-Equilibrium Thermodynamics
(2015)
41
13
(doi: 10.1515/jnet-2015-0038)
How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers.
Phys Chem Chem Phys
(2015)
17
27094
(doi: 10.1039/C5CP04636J)
Computational investigation of RNA CUG repeats responsible for myotonic dystrophy 1.
Journal of Chemical Theory and Computation
(2015)
11
4943
(doi: 10.1021/acs.jctc.5b00728)
Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2
Chemistry of Materials
(2015)
27
5550
Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.
The Journal of Chemical Physics
(2015)
143
044119
(doi: 10.1063/1.4926940)
Hydroxyproline Ring Pucker Causes Frustration of Helix Parameters in the Collagen Triple Helix.
Scientific Reports
(2015)
5
12556
(doi: 10.1038/srep12556)
Energy landscapes of a hairpin peptide including NMR chemical shift restraints
Physical Chemistry Chemical Physics
(2015)
17
20250
(doi: 10.1039/c5cp01259g)
Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory.
The Journal of Membrane Biology
(2015)
248
611
(doi: 10.1007/s00232-015-9802-0)
Exploring the potential energy landscape of the Thomson problem via Newton homotopies.
The Journal of chemical physics
(2015)
142
194113
(doi: 10.1063/1.4921163)
Quasi-combinatorial energy landscapes for nanoalloy structure optimisation
Phys Chem Chem Phys
(2015)
17
28331
(doi: 10.1039/c5cp01198a)
Equilibrium molecular thermodynamics from Kirkwood sampling.
The journal of physical chemistry. B
(2015)
119
6155
(doi: 10.1021/acs.jpcb.5b01800)
Structures and Energy Landscapes of Hydrated Sulfate Clusters
Journal of Chemical Theory and Computation
(2015)
11
2377
(doi: 10.1021/acs.jctc.5b00151)
Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses
Journal of Chemical Theory and Computation
(2015)
11
2307
(doi: 10.1021/ct5010565)
Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
The Journal of Chemical Physics
(2015)
142
130901
(doi: 10.1063/1.4916307)
Exploiting the potential energy landscape to sample free energy
WIREs Computational Molecular Science
(2015)
5
273
(doi: 10.1002/wcms.1217)
Harmonic superposition method for grand-canonical ensembles
Chemical Physics Letters
(2015)
623
17
(doi: 10.1016/j.cplett.2015.01.041)
