How Well Can Quantum Embedding Method Predict the Reaction Profiles for Hydrogenation of Small Li Clusters?

Dominic Alfonso, Benjamin Avramidis, Hari P Paudel, Yuhua Duan

Abstract read

In one paragraph

Article in Nanomaterials (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Theoretical Calculation Study of Nanomaterials.Nanomaterials (Basel, Switzerland) · 2026
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors.

Dominic AlfonsoNational Energy Technology Laboratory, U. S. Department of Energy, Pittsburgh, PA 15236, USA.ORCID 0000-0002-2886-2433

Benjamin AvramidisNETL Support Contractor, 626 Cochran Mill Road, Pittsburgh, PA 15236, USA.

Hari P PaudelNational Energy Technology Laboratory, U. S. Department of Energy, Pittsburgh, PA 15236, USA.

Yuhua DuanNational Energy Technology Laboratory, U. S. Department of Energy, Pittsburgh, PA 15236, USA.ORCID 0000-0001-7447-0142

Funding

National Energy Technology Laboratory NETL LDRD #1024903

6 · The paper itself

Abstract

Quantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods. However, the high computational cost and available number of physical qubits with high fidelity limit its application to small chemical systems. This work employed a quantum-classical framework which features a quantum active space-embedding approach to perform simulations of chemical reactions that require up to 14 qubits. This framework was applied to prototypical example metal hydrogenation reactions: the coupling between hydrogen and Li

Indexed as

active space embedding methodscoupled cluster methodsfull configuration interactionhydrogenation reactionsquantum computingquantum simulator

Identifiers

PMID39120372

DOI10.3390/nano14151267

PMCPMC11313742

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.