Optimization methods for finding minimum energy paths

Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme

doi:10.1063/1.2841941

Cited by 1,517 publications

(1,173 citation statements)

References 29 publications

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“…Standard method that has using now for energy barriers computation is nudged elastic bands (NEB) method [26,27]. This method is rather general and valid for migration processes, dissociation and chemical reactions.…”

Section: Computational Methods and Used Modelsmentioning

confidence: 99%

Modeling of hydrogen and hydroxyl group migration on graphene

Boukhvalov

2010

Phys. Chem. Chem. Phys.

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Section: Computational Methods and Used Modelsmentioning

confidence: 99%

Modeling of hydrogen and hydroxyl group migration on graphene

Boukhvalov

2010

Phys. Chem. Chem. Phys.

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“…Activation barriers were calculated using a two-step approach involving the nudged elastic band (NEB) method 42 to establish the reaction trajectories and the dimer method 43 to subsequently isolate the transition state. In the NEB simulations, a set of 16 images between the initial and the final states was optimized along the potential energy surface until the force on each atom converged to 0.25 eV/Å.…”

Section: ■ Conclusionmentioning

confidence: 99%

Mechanistic Insights into Ring-Opening and Decarboxylation of 2-Pyrones in Liquid Water and Tetrahydrofuran

et al. 2013

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Abstract2-Pyrones, such as triacetic acid lactone, are a promising class of biorenewable platform chemicals that provide access to an array of chemical products and intermediates. We illustrate through the combination of results from experimental studies and first-principle density functional theory calculations that key structural features dictate the mechanisms underlying ring-opening and decarboxylation of 2-pyrones, including the degree of ring saturation, the presence of C═C bonds at the C4═C5 or C5═C6 positions within the ring, as well as the presence of a β-keto group at the C4 position. Our results demonstrate that 2-pyrones undergo a range of reactions unique to their structure, such as retro-Diels-Alder reactions and nucleophilic addition of water. In addition, the reactivity of 2-pyrones and the final products formed is shown to depend on the solvent used and the acidity of the reaction environment. The mechanistic insights obtained here provide guidance for the selective conversion of 2-pyrones to targeted chemicals. ABSTRACT: 2-Pyrones, such as triacetic acid lactone, are a promising class of biorenewable platform chemicals that provide access to an array of chemical products and intermediates. We illustrate through the combination of results from experimental studies and first-principle density functional theory calculations that key structural features dictate the mechanisms underlying ringopening and decarboxylation of 2-pyrones, including the degree of ring saturation, the presence of CC bonds at the C 4 C 5 or C 5 C 6 positions within the ring, as well as the presence of a β-keto group at the C 4 position. Our results demonstrate that 2-pyrones undergo a range of reactions unique to their structure, such as retro-Diels−Alder reactions and nucleophilic addition of water. In addition, the reactivity of 2-pyrones and the final products formed is shown to depend on the solvent used and the acidity of the reaction environment. The mechanistic insights obtained here provide guidance for the selective conversion of 2-pyrones to targeted chemicals. Disciplines Chemistry | Environmental

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“…All NEB calculations were initialized with a ferromagnetic spin state, and to avoid ambiguity State Tools. 36,37 The network of hops was exhaustively searched to find the minimum-energy path from one lithium site to a transitionally equivalent site. To calculate the energy at the saddle point, cubic splines were fit through the images along each hop.…”

Section: Methodsmentioning

confidence: 99%

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

et al. 2011

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ABSTRACT. Cathode materials with structure similar to the mineral tavorite have shown promise for use in lithium-ion batteries, but this class of materials is relatively unexplored. We use high-throughput density-functional-theory calculations to evaluate tavorite-structured oxyphosphates, fluorophosphates, oxysulfates, and fluorosulfates for use as cathode materials in lithium-ion batteries. For each material we consider the insertion of both one and two lithium ions per redox-active metal, calculating average voltages and stability relative to a database of nearly 100,000 previously-calculated compounds. To evaluate lithium mobility, we calculate the activation energies for lithium diffusion through the known tavorite cathode materials LiVO(PO 4 ), LiV(PO 4 )F, and LiFe(SO 4 )F. Our calculations indicate that tavorite-structured materials are capable of very high rates of one-dimensional lithium diffusion, and several tavorite-structured materials may be capable of reversibly inserting two lithium ions per redoxactive metal.

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Optimization methods for finding minimum energy paths

Cited by 1,517 publications

References 29 publications

Modeling of hydrogen and hydroxyl group migration on graphene

Modeling of hydrogen and hydroxyl group migration on graphene

Mechanistic Insights into Ring-Opening and Decarboxylation of 2-Pyrones in Liquid Water and Tetrahydrofuran

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

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