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- Currently displaying 201 - 220 of 688 publications
Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.
Physical review. E
(2016)
93
012906
(doi: 10.1103/PhysRevE.93.012906)
Grand and Semigrand Canonical Basin-Hopping.
Journal of chemical theory and computation
(2016)
12
902
(doi: 10.1021/acs.jctc.5b00962)
Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations
Physical Chemistry Chemical Physics
(2016)
18
22816
(doi: 10.1039/c6cp03062a)
Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters
Phys Chem Chem Phys
(2016)
18
13736
(doi: 10.1039/c6cp00592f)
Isotopic and tunneling patterns in water clusters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251
QTAIM and Stress Tensor Interpretation of the (H2O)5 Potential Energy Surface
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2016)
37
2712
(doi: 10.1002/jcc.24498)
Energetically favoured defects in dense packings of particles on spherical surfaces.
Soft matter
(2016)
12
5708
(doi: 10.1039/c6sm00489j)
Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions.
Phys Chem Chem Phys
(2016)
18
26579
(doi: 10.1039/c6cp03085h)
Response to "Comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)].
J Chem Phys
(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.
J Chem Theory Comput
(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 : PCCP
(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.
Physical chemistry chemical physics : PCCP
(2015)
17
28331
(doi: 10.1039/c5cp01198a)
