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- Currently displaying 221 - 240 of 688 publications
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
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)
Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape
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)
52
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
Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations.
J Chem Theory Comput
(2014)
10
5599
(doi: 10.1021/ct500797a)
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)
Structure prediction for multicomponent materials using biminima.
Phys Rev Lett
(2014)
113
156102
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)
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)
