Nuclear Quantum Effects on the Organic Bifurcation Reaction in Microsolvated Water Clusters: Ring-Polymer Molecular Dynamics Calculations Using an Explicit Solvation Model.

Shoto Nakagawa, Hayato Matsubuchi, Haruki Ota, Toshiyuki Takayanagi, Tatsuhiro Murakami

Abstract read

In one paragraph

Article in Journal of computational chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Shoto NakagawaDepartment of Chemistry, Saitama University, Saitama, Japan.

Hayato MatsubuchiDepartment of Chemistry, Saitama University, Saitama, Japan.

Haruki OtaDepartment of Chemistry, Saitama University, Saitama, Japan.

Toshiyuki TakayanagiDepartment of Chemistry, Saitama University, Saitama, Japan.ORCID https://orcid.org/0000-0003-0563-9236

Tatsuhiro MurakamiDepartment of Applied Chemistry for Environment, Graduate School of Urban Environmental Sciences, Tokyo Metropolitan University, Tokyo, Japan.ORCID https://orcid.org/0000-0001-8904-8673

Funding

Institute for Quantum Chemical Exploration R05Josei005Institute for Quantum Chemical Exploration R07Josei005Japan Society for the Promotion of Science London JP25K08573

6 · The paper itself

Abstract

Solvent environments often reshape reaction mechanisms compared to those obtained in the gas phase or in nonpolar solvents. Recently, explicit solvation models-where individual solvent molecules are treated-have been increasingly employed in simulations of organic reactions to capture the dynamic influence of solvent motions. In aqueous systems, the incorporation of nuclear quantum effects (NQEs) is particularly crucial for accurately describing both structural and dynamical features. Here, we investigate the bifurcation reaction between 2-aminoacrolein and 1,3-butadiene in microsolvated (H

Indexed as

explicit solvation modelGFN2‐xTBnuclear quantum effectpost‐transition state bifurcationring‐polymer molecular dynamics

Identifiers

PMID42410735

DOI10.1002/jcc.70458

PMCPMC13338448

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