Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Item
http://www.wikidata.org/entity/Q58325556
Discovering chemistry with an ab initio nanoreactor.Formation and emission of large furans and oxygenated hydrocarbons from flamesMapping and classifying molecules from a high-throughput structural database.Stochastic atomistic simulation of polycyclic aromatic hydrocarbon growth in combustion.Fragmentation network of doubly charged methionine: Interpretation using graph theory.Structural cluster analysis of chemical reactions in solution.Searching for stable Si(n)C(n) clusters: combination of stochastic potential surface search and pseudopotential plane-wave Car-Parinello simulated annealing simulations.Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond.Folding kinetics of a polymer.Systematic comparison of crystalline and amorphous phases: Charting the landscape of water structures and transformations.Machine learning for the structure-energy-property landscapes of molecular crystals.Quantum chemical studies of redox properties and conformational changes of a four-center iron CO2 reduction electrocatalyst.New advances in metadynamicsMetrics for measuring distances in configuration spaces
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Graph Theory MeetsAb InitioMolecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Item
http://www.wikidata.org/entity/Q58325556
description
article publié dans la revue scientifique Physical Review Letters
@fr
im August 2011 veröffentlichter wissenschaftlicher Artikel
@de
scientific article published in Physical Review Letters
@en
wetenschappelijk artikel
@nl
наукова стаття, опублікована в серпні 2011
@uk
name
Graph Theory MeetsAb InitioMol ...... ansformations at the Nanoscale
@en
Graph Theory MeetsAb InitioMol ...... ansformations at the Nanoscale
@nl
type
label
Graph Theory MeetsAb InitioMol ...... ansformations at the Nanoscale
@en
Graph Theory MeetsAb InitioMol ...... ansformations at the Nanoscale
@nl
prefLabel
Graph Theory MeetsAb InitioMol ...... ansformations at the Nanoscale
@en
Graph Theory MeetsAb InitioMol ...... ansformations at the Nanoscale
@nl
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P698
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Graph theory meets ab initio m ...... ansformations at the nanoscale
@en
P2093
P2860
P304
P31
P356
10.1103/PHYSREVLETT.107.085504
P407
P433
P478
P50
P577
P698