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- Currently displaying 241 - 260 of 709 publications
Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
J Chem Phys
(2015)
142
130901
(doi: 10.1063/1.4916307)
Structures and Energy Landscapes of Hydrated Sulfate Clusters.
J Chem Theory Comput
(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.
J Chem Theory Comput
(2015)
11
2307
(doi: 10.1021/ct5010565)
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
Journal of the American Chemical Society
(2014)
52
18052
(doi: 10.1021/ja5100756)
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
J Am Chem Soc
(2014)
136
16156
(doi: 10.1021/ja500707z)
Superposition-enhanced estimation of optimal temperature spacings for parallel tempering simulations
Journal of chemical theory and computation
(2014)
10
5599
(doi: 10.1021/ct500797a)
Structure Prediction for Multicomponent Materials Using Biminima
Phys Rev Lett
(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.
J Phys Chem Lett
(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)
