Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis

Huan Yang; Umberto Raucci; Siddharth Iyer; Galib Hasan; Thomas Golin Almeida; Shawon Barua; Anni Savolainen; Juha Kangasluoma; Matti Rissanen; Hanna Vehkamäki; Theo Kurtén

doi:10.1038/s41467-025-55985-w

Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis

Huan Yang, Umberto Raucci, Siddharth Iyer, Galib Hasan, Thomas Golin Almeida, Shawon Barua, Anni Savolainen, Juha Kangasluoma, Matti Rissanen, Hanna Vehkamäki, Theo Kurtén

Tutkimustuotos: Artikkelijulkaisu › Artikkeli › Tieteellinen › vertaisarvioitu

Alkuperäiskieli	englanti
Artikkeli	661
Lehti	Nature Communications
Vuosikerta	16
Numero	1
Sivumäärä	12
ISSN	2041-1723
DOI - pysyväislinkit	https://doi.org/10.1038/s41467-025-55985-w
Tila	Julkaistu - 14 tammik. 2025
OKM-julkaisutyyppi	A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

Tieteenalat

116 Kemia

Pääsy asiakirjaan

10.1038/s41467-025-55985-wLisenssi: CC BY-NC-ND

s41467-025-55985-wLopullinen julkaistu versio, 1,8 MBLisenssi: CC BY-NC-ND

Siteeraa tätä

Yang, H., Raucci, U., Iyer, S., Hasan, G., Golin Almeida, T., Barua, S., Savolainen, A., Kangasluoma, J., Rissanen, M., Vehkamäki, H., & Kurtén, T. (2025). Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis. Nature Communications, 16(1), Artikkeli 661. https://doi.org/10.1038/s41467-025-55985-w

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title = "Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis",

keywords = "116 Chemical sciences, Phase tropospheric chemistry, Volatile organic-compounds, Basis-sets, Autoxidation mechanisms, Atmospheric oxidation, Particle formation, Orbital methods, Explicit model, Products, Aerosols",

author = "Huan Yang and Umberto Raucci and Siddharth Iyer and Galib Hasan and {Golin Almeida}, Thomas and Shawon Barua and Anni Savolainen and Juha Kangasluoma and Matti Rissanen and Hanna Vehkam{\"a}ki and Theo Kurt{\'e}n",

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Yang, H, Raucci, U, Iyer, S, Hasan, G, Golin Almeida, T, Barua, S, Savolainen, A, Kangasluoma, J , Rissanen, M , Vehkamäki, H & Kurtén, T 2025, 'Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis', Nature Communications, Vuosikerta 16, Nro 1, 661. https://doi.org/10.1038/s41467-025-55985-w

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T1 - Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis

AU - Yang, Huan

AU - Raucci, Umberto

AU - Iyer, Siddharth

AU - Hasan, Galib

AU - Golin Almeida, Thomas

AU - Barua, Shawon

AU - Savolainen, Anni

AU - Kangasluoma, Juha

AU - Rissanen, Matti

AU - Vehkamäki, Hanna

AU - Kurtén, Theo

PY - 2025/1/14

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KW - 116 Chemical sciences

KW - Phase tropospheric chemistry

KW - Volatile organic-compounds

KW - Basis-sets

KW - Autoxidation mechanisms

KW - Atmospheric oxidation

KW - Particle formation

KW - Orbital methods

KW - Explicit model

KW - Products

KW - Aerosols

U2 - 10.1038/s41467-025-55985-w

DO - 10.1038/s41467-025-55985-w

M3 - Article

C2 - 39809821

AN - SCOPUS:85215757644

SN - 2041-1723

VL - 16

JO - Nature Communications

JF - Nature Communications

IS - 1

M1 - 661

ER -