Revisiting the Mechanistic Pathway of Gas-Phase Reactions in InN MOVPE Through DFT Calculations.

Authors: He, Xiaokun^1,2 (AUTHOR), Xu, Nan^2,3 (AUTHOR) nan.xu@nxu.edu.cn, Xue, Yuan^3,4,5 (AUTHOR), Zhang, Hong^4,6 (AUTHOR), Zuo, Ran^5,6 (AUTHOR), Xu, Qian^2,6 (AUTHOR)

Source: Molecules. Feb2025, Vol. 30 Issue 4, p971. 17p.

Subject Terms: *GAS phase reactions, *POTENTIAL energy surfaces, *COORDINATE covalent bond, *SOLAR batteries, *LEWIS bases

Acid-Base Equilibria for Tautomeric Heterocycles in the Gas-Phase: A Case of Uracil.

Authors: Raczyńska, Ewa Daniela¹ (AUTHOR)

Source: Symmetry (20738994). Feb2025, Vol. 17 Issue 2, p177. 24p.

Subject Terms: *GAS phase reactions, *ACID-base equilibrium, *URACIL, *NUCLEIC acids, *ISOMERISM

Applied Investigation of Methyl, Ethyl, Propyl, and Butyl Mercaptan as Potential Poisons in the Gas Phase Polymerization Reaction of Propylene.

Authors: Hernandez-Fernandez, Joaquin^1,2,3,4 (AUTHOR) jhernandezf@unicartagena.edu.co, Herrera Zabala, Juan Esteban⁴ (AUTHOR), Marquez, Edgar⁵ (AUTHOR) ebrazon@uninorte.edu.co

Source: Polymers (20734360). Oct2024, Vol. 16 Issue 20, p2851. 20p.

Subject Terms: *GAS phase reactions, *FOURIER transform infrared spectroscopy, *POISONOUS gases, *CATALYTIC activity, *THIOLS

Kinetic Study and Reaction Mechanism of the Gas-Phase Thermolysis Reaction of Methyl Derivatives of 1,2,4,5-Tetroxane.

Authors: Bordón, Alexander G.¹ (AUTHOR) germanbordon_7@hotmail.com, Profeta, Mariela I.¹ (AUTHOR) marielaprofeta@hotmail.com, Romero, Jorge M.¹ (AUTHOR) ing.jorgemromero@gmail.com, Jorge, María J.¹ (AUTHOR) maria.jorge@comunidad.unne.edu.ar, Jorge, Lilian C.¹ (AUTHOR) lilian.jorge@vet.unne.edu.ar, Jorge, Nelly L.¹ (AUTHOR) lidianj@exa.unne.edu.ar, Sainz-Díaz, C. Ignacio² (AUTHOR) ci.sainz@csic.es, Cuéllar-Zuquin, Juliana³ (AUTHOR) maria.juliana.cuellar@uv.es, Roca-Sanjuán, Daniel³ (AUTHOR) daniel.roca@uv.es, Viseras Iborra, César^2,4 (AUTHOR), Grand, André⁵ (AUTHOR) andre.grand8@wanadoo.fr, Hernández-Laguna, Alfonso² (AUTHOR) ci.sainz@csic.es

Source: Molecules. Jul2024, Vol. 29 Issue 14, p3274. 25p.

Subject Terms: *CHEMIEXCITATION, *GAS phase reactions, *CHEMICAL process control, *POTENTIAL energy surfaces, *METHYL groups, *ACETALDEHYDE

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

Authors: Guillaume, Théo (AUTHOR), Hays, Brian M. (AUTHOR), Gupta, Divita (AUTHOR), Cooke, Ilsa R. (AUTHOR), Abdelkader Khedaoui, Omar (AUTHOR), Hearne, Thomas S. (AUTHOR), Drissi, Myriam (AUTHOR), Sims, Ian R.^1,2 (AUTHOR) ian.sims@univ-rennes.fr

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

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

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

Authors: Xu, Yanyong^1,2 (AUTHOR), Tong, Shengrui¹ (AUTHOR) tongsr@iccas.ac.cn, Li, Weiran^1,2 (AUTHOR), Chen, Meifang^1,2 (AUTHOR), Hu, Lin³ (AUTHOR), Zhang, Hailiang¹ (AUTHOR), Wang, Sufan^1,4 (AUTHOR) sfwang@ahnu.edu.cn, Ge, Maofa^1,2 (AUTHOR)

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

Subject Terms: 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.

Authors: Lugo, Pedro L.^1,2 (AUTHOR), Straccia, Vianni¹ (AUTHOR), Teruel, Mariano A.¹ (AUTHOR), Blanco, María B.¹ (AUTHOR) m.belen.blanco@unc.edu.ar

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

Subject Terms: Chemical kinetics, Gas phase reactions, Time perspective, Acid rain, Fourier transform infrared spectroscopy

Intact Transition Epitope Mapping—Force Interferences by Variable Extensions (ITEM-FIVE).

Authors: Koy, Cornelia¹ (AUTHOR) cornelia.koy@uni-rostock.de, Röwer, Claudia¹ (AUTHOR), Thiesen, Hans-Jürgen² (AUTHOR) hj.thiesen@indymed.de, Neamtu, Andrei^3,4 (AUTHOR) andrei.neamtu@umfiasi.ro, Glocker, Michael O.¹ (AUTHOR) andrei.neamtu@umfiasi.ro

Source: Biomolecules (2218-273X). Apr2024, Vol. 14 Issue 4, p454. 16p.

Subject Terms: *GAS phase reactions, *MOLECULAR dynamics, *MASS spectrometry, *ELECTRONIC spectra

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

Authors: Salbaing, Thibaud¹ (AUTHOR), Comte, Denis^1,2 (AUTHOR), Lavy, Léo¹ (AUTHOR), Lissillour, Hector¹ (AUTHOR), Ospina, Laura Parrado¹ (AUTHOR), Bertier, Paul¹ (AUTHOR), Feketeová, Linda¹ (AUTHOR), Calvo, Florent³ (AUTHOR), Farizon, Bernadette¹ (AUTHOR) b.farizon@ip2i.in2p3.fr, Farizon, Michel¹ (AUTHOR), Märk, Tilmann² (AUTHOR)

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

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

Gas‐Phase Conversion Promising Controlled Construction of Functional ZnF2/V2CTx for Stabilizing Zn Metal Anodes Toward Aqueous Zinc‐Ion Batteries.

Authors: Gao, Xinyue¹ (AUTHOR), Liu, Yang¹ (AUTHOR) mse_liuy@ujn.edu.cn, Shen, Maoqiang¹ (AUTHOR), Liu, Xuesen¹ (AUTHOR), Zhao, Yanhao¹ (AUTHOR), Hou, Linrui¹ (AUTHOR), Yuan, Changzhou¹ (AUTHOR) mse_yuancz@ujn.edu.cn

Source: Advanced Functional Materials. Apr2025, p1. 12p. 7 Illustrations.

Subject Terms: *ZINC electrodes, *GAS phase reactions, *ZINC crystals, *ELECTROCHEMICAL analysis, *INORGANIC compounds

Batch and flow synthesis of sulfides and sulfoxides using green solvents and oxidant through visible-light photocatalysis.

Authors: Jin Park¹, Su Hyeon Kim¹, Jun-Young Cho², Atriardi, Shafrizal Rasyid³, Jae-Young Kim¹, Mardhiyah, Hanifah³, Park, Boyoung Y.² boyoungy.park@khu.ac.kr, Sang Kook Woo³ skwoo@pusan.ac.kr

Source: Green Chemistry. 3/28/2025, Vol. 27 Issue 12, p3284-3292. 9p.

Subject Terms: *GAS phase reactions, *ENERGY transfer, *SULFOXIDES, *OXIDIZING agents, *SULFIDES

Rate Coefficients for the Cl Atom Gas‐Phase Reaction With Permethylsiloxanes (PMS): L2, L3, L4, L5, D3, D4, D5, and D6.

Authors: Van Hoomissen, Daniel^1,2 (AUTHOR), Chattopadhyay, Aparajeo^1,2 (AUTHOR), Burkholder, James B.¹ (AUTHOR) James.B.Burkholder@noaa.gov

Source: International Journal of Chemical Kinetics. Mar2025, Vol. 57 Issue 3, p213-231. 19p.

Subject Terms: *RATE coefficients (Chemistry), *GAS phase reactions, *CHEMICAL properties, *TEMPERATURE, *ORGANOSILICON compounds, *CHLORINATION, *REACTIVITY (Chemistry), *STRUCTURE-activity relationships

Rate coefficients for the gas‐phase reaction of OH radicals with the L4, L5, D5, and D6 permethylsiloxanes.

Authors: Bernard, François^1,2 (AUTHOR), Burkholder, James B.¹ (AUTHOR) James.B.Burkholder@noaa.gov

Source: International Journal of Chemical Kinetics. Mar2025, Vol. 57 Issue 3, p199-212. 14p.

Subject Terms: *RATE coefficients (Chemistry), *GAS phase reactions, *RADICALS (Chemistry), *STRUCTURE-activity relationships, *POLYDIMETHYLSILOXANE, *CHEMICAL properties, *TEMPERATURE effect, *REACTIVITY (Chemistry)

Nb2O5 supported metal-based heterogeneous catalysts for hydrodeoxygenation (HDO) of lignin-derived molecules: a powerful tool for generating fuel-additive products including hydrocarbons.

Authors: Patle, Kamleshwar L.¹ (AUTHOR), Pardhi, Pooja¹ (AUTHOR), Pantawane, Swagat¹ (AUTHOR), Sarve, Dayaram T.² (AUTHOR), Ekhe, Jayant.¹ (AUTHOR), Wasewar, Kailas L.¹ (AUTHOR) k_wasewar@rediffmail.com

Source: Catalysis Reviews: Science & Engineering. Feb2025, p1-53. 53p. 26 Illustrations.

Subject Terms: *GAS phase reactions, *METAL catalysts, *HETEROGENEOUS catalysts, *METAL compounds, *SCISSION (Chemistry), *LIGNINS, *LIGNANS, *LIGNIN structure

Transient, oscillatory, and flickering energy output behavior in heterogeneous solid propellants: A revisit via cluster packing model calculations.

Authors: Chen, Kaixuan¹ (AUTHOR), Xue, Xiaochun¹ (AUTHOR) xiaochunxue_njust@163.com, Yu, Yonggang¹ (AUTHOR)

Source: Physics of Fluids. Feb2025, Vol. 37 Issue 2, p1-14. 14p.

Subject Terms: *SOLID propellants, *GAS phase reactions, *CONDENSED matter, *COMBUSTION, *FLAME, *PROPELLANTS

Automated potential energy surface development and quasi-classical dynamics for the F⁻ + SiH3I system.

Authors: Molnár, Balázs J., Dékány, Attila Á., Czakó, Gábor

Source: Journal of Chemical Physics; 11/21/2024, Vol. 161 Issue 19, p1-12, 12p

Subject Terms: POTENTIAL energy surfaces, AB-initio calculations, GAS phase reactions, ENERGY development, ELECTRONIC structure

Reactions of gas phase amino acids with the prevailing radicals in biomass thermal treatments.

Authors: Al‐Kwradi, Mubarak¹ (AUTHOR), Altarawneh, Mohammednoor¹ (AUTHOR) mn.altarawneh@uaeu.ac.ae

Source: International Journal of Quantum Chemistry. 1/5/2024, Vol. 124 Issue 1, p1-19. 19p.

Subject Terms: *GAS phase reactions, *CHEMICAL kinetics, *METHIONINE, *RADICALS (Chemistry), *BIOMASS, *BIOMASS energy, *ENERGY industries, *AMINO acids

Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study.

Authors: Martínez-Bachs, Berta¹ (AUTHOR) berta.martinez@uab.cat, Rimola, Albert¹ (AUTHOR) albert.rimola@uab.cat

Source: International Journal of Molecular Sciences. Dec2023, Vol. 24 Issue 23, p16824. 25p.

Subject Terms: *METHYL formate, *GAS phase reactions, *MOLECULES, *ACTIVATION energy, *FORMIC acid, *GRAIN

An Eulerian–Eulerian–Lagrangian modeling of two-phase combustion.

Authors: Zhou, L. X.¹ zhoulx@mail.tsinghua.edu.cn

Source: Theoretical & Computational Fluid Dynamics. Dec2023, Vol. 37 Issue 6, p767-780. 14p.

Subject Terms: *COMBUSTION, *GAS phase reactions, *LAGRANGE equations, *COAL combustion, *PROBLEM solving

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

Authors: Lutz, Jesse J.¹ (AUTHOR) jjlutz@sandia.gov, Jensen, Daniel S.¹ (AUTHOR), Hubbard, Joshua A.¹ (AUTHOR)

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

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