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Photochemistry of 6-amino-2-azido, 2-amino-6-azido and 2,6-diazido analogues of purine ribonucleosides in aqueous solutionsAccuracy Test of the OPLS-AA Force Field for Calculating Free Energies of Mixing and Comparison with PAC-MAC.Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A VirusesRole of Adsorbed Water on Charge Carrier Dynamics in Photoexcited TiO2Mapping polaronic states and lithiation gradients in individual V2O5 nanowires.A Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated SystemsRecent developments in methods for identifying reaction coordinates.Finding Chemical Reaction Paths with a Multilevel Preconditioning Protocol.Simple and efficient way of speeding up transmission calculations with k-point sampling.Heteroepitaxial growth of single-walled carbon nanotubes from boron nitrideSubstrate placement influences reactivity in non-heme Fe(II) halogenases and hydroxylases.Biomolecular dynamics: order-disorder transitions and energy landscapesDensity functional theory simulations of complex hydride and carbon-based hydrogen storage materials.Application of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides.Atomic-level insights in optimizing reaction paths for hydroformylation reaction over Rh/CoO single-atom catalyst.A comparison of the uniaxial deformation of copper and nickel (1 1 19) surfaces: a molecular dynamics study.Embedding assisted prediction architecture for event trigger identification.How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers.Adsorption and dehydrogenation of ethane, propane and butane on Rh13 clusters supported on unzipped graphene oxide and TiO2(110) - a DFT study.The O, OH and OOH-assisted selective coupling of methanol on Au-Ag(111).Investigation of the CH3Cl + CN(-) reaction in water: Multilevel quantum mechanics/molecular mechanics study.The Conformation of Interfacially Adsorbed Ranaspumin-2 Is an Arrested State on the Unfolding Pathway.Methods for finding transition states on reduced potential energy surfaces.Molecular adsorption of small alkanes on a PdO(101) thin film: Evidence of sigma-complex formation.Efficient exploration of reaction paths via a freezing string method.Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.Growing string method with interpolation and optimization in internal coordinates: method and examples.Theoretical Study of Ripening Mechanisms of Pd Clusters on Ceria.Efficient softest mode finding in transition states calculations.The coupling of tautomerization to hydration in the transition state on the pyrimidine photohydration reaction path.First-principles modeling of C60-Cr-graphene nanostructures for supporting metal clusters.Automated discovery of chemically reasonable elementary reaction steps.Minimum action transition paths connecting minima on an energy surface.Transition state-finding strategies for use with the growing string method.High magnesium mobility in ternary spinel chalcogenides.Ab initio sampling of transition paths by conditioned Langevin dynamics.Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states.Formation of C2 oxygenates and ethanol from syngas on an Fe-decorated Cu-based catalyst: insight into the role of Fe as a promoter.Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes.CO diffusion as a re-orientation mechanism in the NaY zeolite.
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008年の論文
@ja
2008年学术文章
@wuu
2008年学术文章
@zh
2008年学术文章
@zh-cn
2008年学术文章
@zh-hans
2008年学术文章
@zh-my
2008年学术文章
@zh-sg
2008年學術文章
@yue
2008年學術文章
@zh-hant
name
Optimization methods for finding minimum energy paths.
@en
Optimization methods for finding minimum energy paths.
@nl
type
label
Optimization methods for finding minimum energy paths.
@en
Optimization methods for finding minimum energy paths.
@nl
prefLabel
Optimization methods for finding minimum energy paths.
@en
Optimization methods for finding minimum energy paths.
@nl
P2860
P356
P1476
Optimization methods for finding minimum energy paths.
@en
P2093
Daniel Sheppard
Rye Terrell
P2860
P304
P356
10.1063/1.2841941
P407
P577
2008-04-01T00:00:00Z