Suchergebnisse - "GAS phase reactions"

Quasi-classical trajectory study of the CN⁻ + CH3I reaction on a high-dimensional neural network PES.

Autoren: Gutal, Akash Paranjothy, Manikandan

Quelle: Journal of Chemical Physics. 10/21/2025, Vol. 163 Issue 15, p1-12. 12p.

Schlagwörter: *GAS phase reactions, *NEURAL circuitry, *MOLECULES, *NUCLEOPHILIC substitution reactions, *POTENTIAL energy surfaces

Ab initio study of the far infrared spectrum and gas phase formation reactions of methyl ethyl ketone (CH3–CO–CH2–CH3).

Autoren: Dalbouha, Samira Gámez, Victoria Mogren Al Mogren, Muneerah et al.

Quelle: Journal of Chemical Physics. 10/7/2025, Vol. 163 Issue 13, p1-15. 15p.

Schlagwörter: *INFRARED spectra, *GAS phase reactions, *METHYL ethyl ketone, *CHEMICAL kinetics, *THERMOCHEMISTRY

Coupling to rotational manifolds to improve gas-phase pump–probe spectroscopic models.

Autoren: Robben, Kevin C. Jiang, Jun Mccartt, A. Daniel

Quelle: Journal of Chemical Physics. 9/21/2025, Vol. 163 Issue 11, p1-14. 14p.

Schlagwörter: *GAS phase reactions, *PHENOMENOLOGICAL theory (Physics), *QUANTUM mechanics, *ABSORPTION, *WAVELENGTHS

Efficient exploration of reaction pathways using reaction databases and active learning.

Autoren: Kuryla, Domantas Csányi, Gábor van Duin, Adri C. T. et al.

Quelle: Journal of Chemical Physics. 3/21/2025, Vol. 162 Issue 11, p1-11. 11p.

Schlagwörter: *GAS phase reactions, *COMPUTATIONAL chemistry, *NUCLEOPHILIC reactions, *CHEMICAL reactions, *QUANTUM chemistry

Quasi-classical trajectory study of the CN⁻ + CH3I reaction on a high-dimensional neural network PES.

Autoren: Gutal, Akash Paranjothy, Manikandan

Quelle: Journal of Chemical Physics; 10/21/2025, Vol. 163 Issue 15, p1-12, 12p

Schlagwörter: GAS phase reactions, NEURAL circuitry, MOLECULES, NUCLEOPHILIC substitution reactions, POTENTIAL energy surfaces

Molecular axis distribution moments in ultrafast transient absorption spectroscopy: A path toward ultrafast quantum state tomography.

Autoren: Kumar, Shashank Liu, Eric Tan, Liang Z. et al.

Quelle: Journal of Chemical Physics; 10/21/2025, Vol. 163 Issue 15, p1-10, 10p

Schlagwörter: MOLECULES, PICOSECOND pulses, GAS phase reactions, CHEMICAL reactions, POLARIZATION (Economics)

Ab initio study of the far infrared spectrum and gas phase formation reactions of methyl ethyl ketone (CH3–CO–CH2–CH3).

Autoren: Dalbouha, Samira Gámez, Victoria Mogren Al Mogren, Muneerah et al.

Quelle: Journal of Chemical Physics; 10/7/2025, Vol. 163 Issue 13, p1-15, 15p

Schlagwörter: INFRARED spectra, GAS phase reactions, METHYL ethyl ketone, CHEMICAL kinetics, THERMOCHEMISTRY

The SAPRC atmospheric chemical mechanism generation system (MechGen).

Autoren: Carter, William P. L. Jiang, Jia Wang, Zhizhao et al.

Quelle: Geoscientific Model Development. 2025, Vol. 18 Issue 21, p8461-8483. 23p.

Schlagwörter: *ATMOSPHERIC chemistry, *GAS phase reactions, *OXIDATION, *CHEMICAL models, *ORGANIC compounds, *AIRSHEDS

Thermal explosion synthesis of SiC nanopowders.

Autoren: Li, Fei Zhang, Jie Ge, Yiyao et al.

Quelle: Journal of the American Ceramic Society. Oct2025, Vol. 108 Issue 10, p1-6. 6p.

Schlagwörter: *GAS phase reactions, *CHEMICAL synthesis, *SOLID state chemistry, *PARTICLE size determination, *HARD materials, *SILICON carbide films, *SELF-propagating high-temperature synthesis

Valence photoelectron spectra of thiouracils in the gas phase.

Autoren: Mayer, Dennis Titov, Evgenii Lever, Fabiano et al.

Quelle: Journal of Chemical Physics; 8/21/2025, Vol. 163 Issue 7, p1-22, 22p

Schlagwörter: VALENCE (Chemistry), PHOTOELECTRONS, THIOURACIL, URACIL, GAS phase reactions

Reactions between TaxOy⁻ (x = 1–5, y = 0–7) cluster anions and C1–C3 alkanes.

Autoren: Li, Qian Liu, Qing-Yu Zhao, An et al.

Quelle: Journal of Chemical Physics; 8/7/2025, Vol. 163 Issue 5, p1-8, 8p

Schlagwörter: TANTALUM oxide, REACTIVITY (Chemistry), DENSITY functional theory, ALKANES, GAS phase reactions, MASS spectrometry

Nonlinear response from linear oscillators: Gas phase 2D action spectroscopy.

Autoren: Dutta, Rajesh Ma, Zifan Fournier, Joseph A. et al.

Quelle: Journal of Chemical Physics; 8/7/2025, Vol. 163 Issue 5, p1-10, 10p

Schlagwörter: INFRARED spectra, ACTION spectrum, NONLINEAR mechanics, GAS phase reactions, IONS, HARMONIC oscillators, CRYOGENICS, PHOTODISSOCIATION

Nighttime reactions of a series of unsaturated alcohols with NO3•: Kinetics, products and mechanisms study.

Autoren: Xu, Yanyong Tong, Shengrui Li, Weiran et al.

Quelle: Journal of Environmental Sciences (Elsevier). May2025, Vol. 151, p331-346. 16p.

Schlagwörter: VOLATILE organic compounds, GAS phase reactions, RADICALS (Chemistry), SMALL molecules, KETONES

Kinetics of the reaction of OH radical with ethylfluoroacetate, ethyl 4,4,4-trifluorobutyrate, and butylfluoroacetate.

Autoren: Lugo, Pedro L. Straccia, Vianni Teruel, Mariano A. et al.

Quelle: Journal of Environmental Sciences (Elsevier). May2025, Vol. 151, p273-283. 11p.

Schlagwörter: CHEMICAL kinetics, GAS phase reactions, TIME perspective, ACID rain, FOURIER transform infrared spectroscopy

Product-specific reaction kinetics in continuous uniform supersonic flows probed by chirped-pulse microwave spectroscopy.

Autoren: Guillaume, Théo Hays, Brian M. Gupta, Divita et al.

Quelle: Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-16. 16p.

Schlagwörter: *SUPERSONIC flow, *GAS phase reactions, *CHEMICAL kinetics, *CHEMICAL reactions, *OUTER planets, *MICROWAVE spectroscopy

Decoupling Gas‐Mediated Thermal Amplification in Lithium‐Ion Batteries: A New Paradigm for Safe Electrolyte Design.

Autoren: Xie, Yingchen Feng, Xuning Peng, Yong et al.

Quelle: Advanced Functional Materials. Aug2025, p1. 10p. 6 Illustrations.

Schlagwörter: *LITHIUM-ion batteries, *GAS phase reactions, *ENERGY storage, *EXOTHERMIC reactions, *ELECTROLYTE analysis, *CHEMICAL processes

Water molecule elimination from the protonated methanol dimer ion—An example of a size-selective intracluster reaction.

Autoren: Salbaing, Thibaud Comte, Denis Lavy, Léo et al.

Quelle: Journal of Chemical Physics. 3/7/2024, Vol. 160 Issue 9, p1-8. 8p.

Schlagwörter: *GAS phase reactions, *COMPLEX ions, *METHANOL, *MOLECULAR clusters, *PLANETARY atmospheres

Deposition products predicted from conceptual DFT: The hydrolysis reactions of MoF6, WF6, and UF6.

Autoren: Lutz, Jesse J. Jensen, Daniel S. Hubbard, Joshua A.

Quelle: Journal of Chemical Physics. 11/14/2023, Vol. 159 Issue 18, p1-17. 17p.

Schlagwörter: *CHEMICAL processes, *GAS phase reactions, *HYDROLYSIS, *STERIC hindrance, *TRIOXIDES, *DISCONTINUOUS precipitation

Release of Radionuclides into the Gas Phase from a LiCl–Li2O Salt Melt in the Step of the "Metallization" of Oxidized Spent Nuclear Fuel.

Autoren: Skvortsov, M. V. Gezalyan, L. V. Koshcheeva, A. M. et al.

Quelle: Radiochemistry. Jun2025, Vol. 67 Issue 3, p276-283. 8p.

Schlagwörter: *GAS phase reactions, *LITHIUM chloride, *REACTOR fuel reprocessing, *RADIOACTIVE waste disposal, *METALATION, *RADIOISOTOPES, *TEMPERATURE effect, *FUSED salts

Risk of Flame Acceleration Due to Accumulation of Unburnt Volatiles in Zero-Gravity Condition.

Autoren: Wang, Huiying Decamps, Némo

Quelle: Sci (2413-4155). Jun2025, Vol. 7 Issue 2, p75-N.PAG. 22p.

Schlagwörter: *FLAMMABLE limits, *GAS phase reactions, *FLOW velocity, *LIQUID fuels, *CHEMICAL reactions