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- Currently displaying 201 - 220 of 683 publications
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.
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
Wiley Interdisciplinary Reviews 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)
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
J Am Chem Soc
(2014)
136
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
J Am Chem Soc
(2014)
136
16156
(doi: 10.1021/ja500707z)
