Rotational investigation of volatile anesthetics: Conformational equilibrium, molecular structure, and complex hyperfine interactions of methoxyflurane.

Authors: Herbers, Sven¹ (AUTHOR) sven_herbers@web.de, Li, Wenqin² (AUTHOR), Buschmann, Philipp³ (AUTHOR), Li, Meng³ (AUTHOR), Grabow, Jens-Uwe³ (AUTHOR) jens-uwe.grabow@pci.uni-hannover.de, Lesarri, Alberto² (AUTHOR) alberto.lesarri@uva.es

Source: Journal of Chemical Physics. 6/21/2025, Vol. 162 Issue 23, p1-8. 8p.

Subject Terms: *MOLECULAR rotation, *MICROWAVE spectroscopy, *GIBBS' free energy, *MOLECULAR structure, *DENSITY functional theory

Solvation free energies from neural thermodynamic integration.

Authors: Máté, Bálint^1,2 (AUTHOR) balint.mate@unige.ch, Fleuret, François^1,3 (AUTHOR) francois.fleuret@unige.ch, Bereau, Tristan^4,5 (AUTHOR) bereau@uni-heidelberg.de

Source: Journal of Chemical Physics. 3/28/2025, Vol. 162 Issue 12, p1-9. 9p.

Subject Terms: *MOLECULAR rotation, *SOLVATION, *INTERPOLATION, *SOLVENTS, *EQUILIBRIUM

Pair approximating the action for molecular rotations in path integral Monte Carlo.

Authors: Moeed, Muhammad Shaeer¹ (AUTHOR), Serwatka, Tobias¹ (AUTHOR), Roy, Pierre-Nicholas¹ (AUTHOR) pnroy@uwaterloo.ca

Source: Journal of Chemical Physics. 1/14/2025, Vol. 162 Issue 2, p1-11. 11p.

Subject Terms: *MOLECULAR rotation, *PATH integrals, *DENSITY matrices, *DIPOLE interactions, *RENORMALIZATION group

Proton diffusion and hydrogen/deuterium exchange in amorphous solid water at temperatures from 114 to 134 K.

Authors: Dunlap, Megan K.¹ (AUTHOR) megan.dunlap@pnnl.gov, Kringle, Loni¹ (AUTHOR), Kay, Bruce D.¹ (AUTHOR), Kimmel, Greg A.¹ (AUTHOR)

Source: Journal of Chemical Physics. 12/28/2024, Vol. 161 Issue 24, p1-13. 13p.

Subject Terms: *MOLECULAR rotation, *SUBSTRATES (Materials science), *AMORPHOUS substances, *HYDROGEN atom, *INFRARED spectroscopy, *DEUTERIUM

Coupled methyl internal rotations with intermediate and low torsional barriers in 2,5-dimethylanisole investigated by microwave spectroscopy.

Authors: Sun, Haoyue¹ (AUTHOR), Ferres, Lynn² (AUTHOR), Kleiner, Isabelle¹ (AUTHOR), Nguyen, Ha Vinh Lam^3,4 (AUTHOR) lam.nguyen@lisa.ipsl.fr

Source: Journal of Chemical Physics. 12/14/2024, Vol. 161 Issue 22, p1-9. 9p.

Subject Terms: *MOLECULAR rotation, *FOURIER transform spectrometers, *METHOXY group, *METHYL groups, *MICROWAVE spectroscopy, *ANISOLE

A simple approach to rotationally invariant machine learning of a vector quantity.

Authors: Martinka, Jakub^1,2 (AUTHOR), Pederzoli, Marek¹ (AUTHOR), Barbatti, Mario^3,4 (AUTHOR), Dral, Pavlo O.^5,6 (AUTHOR), Pittner, Jiří¹ (AUTHOR) jiri.pittner@jh-inst.cas.cz

Source: Journal of Chemical Physics. 11/7/2024, Vol. 161 Issue 17, p1-8. 8p.

Subject Terms: *MOLECULAR rotation, *MOLECULAR shapes, *DIPOLE moments, *MACHINE learning, *MOLECULAR dynamics

Rotational inelastic excitation of MgC4H(X²Σ⁺) by collision with He(¹S): new scattering calculations Open Access.

Authors: Hachani, L^1,2 (AUTHOR), Khadri, F¹ (AUTHOR), Elabidi, H³ (AUTHOR), Hammami, K¹ (AUTHOR)

Source: Monthly Notices of the Royal Astronomical Society. Dec2025, Vol. 544 Issue 2, p1897-1902. 6p.

Subject Terms: *RATE coefficients (Chemistry), *MOLECULAR rotation, *POTENTIAL energy surfaces, *MOLECULES, *SCATTERING (Physics), *INTERSTELLAR medium, *QUANTUM theory, *COLLISIONS (Physics)

Revealing pre-catalytic CO2 recognition in styrene oxide complexes via rotational spectroscopy.

Authors: Chen, Zhikai, Wang, Juan, Lei, Juncheng, Gan, Zhongqiao, Tian, Xiao, Lan, Junlin, Wang, Chenxu, Jiang, Yue, Li, Maohao, Xu, Xuefang, Zhong, Geng, Gou, Qian

Source: Journal of Chemical Physics; 7/28/2025, Vol. 163 Issue 4, p1-6, 6p

Subject Terms: STYRENE oxide, MOLECULAR interactions, CHEMICAL stability, MOLECULAR rotation, HYDROGEN bonding, CARBON dioxide detectors

Rotational envelope simulations in photodetachment spectroscopy: Precise measurement of electron affinity of NO and O2.

Authors: Jie, Wenru, Chen, Jiayi, Zhang, Rui, Yan, Shuaiting, Ning, Chuangang

Source: Journal of Chemical Physics; 7/28/2025, Vol. 163 Issue 4, p1-9, 9p

Subject Terms: ELECTRON affinity, OXYGEN, ANIONS, NITRIC oxide, SPECTRAL energy distribution, SPECTROMETRY, PHOTODETACHMENT threshold spectroscopy, MOLECULAR rotation

Ionization and rotational wave packet dynamics of near-prolate top NO2 in an intense laser field.

Authors: Fukahori, Shinichi, Nakamura, Seigo, Yamanouchi, Kaoru, Hasegawa, Hirokazu

Source: Journal of Chemical Physics; 7/21/2025, Vol. 163 Issue 3, p1-7, 7p

Subject Terms: IONIZATION (Atomic physics), ULTRASHORT laser pulses, MOLECULAR dynamics, MOLECULAR rotation, COMPUTER simulation, NITROGEN

OLi4H3⁻: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality.

Authors: Jin, Bo, Yan, Miao, Feng, Lin-Yan, Wang, Ying-Jin, Wu, Yan-Bo

Source: Journal of Chemical Physics; 7/14/2025, Vol. 163 Issue 2, p1-6, 6p

Subject Terms: ELECTROSTATIC interaction, PHOTOELECTRON spectroscopy, MOLECULAR rotation, INORGANIC compounds, HYPERVALENCE (Theoretical chemistry), ROTATIONAL motion

The sulfur lone-pair⋯π interaction: The subtle dispersion features of the sulfur interactions in model complexes of disulfides with the heteroaromatic benzofuran.

Authors: Wang, Liuting, Li, Wenqin, Xu, Yugao, Shen, Fang, Caminati, Walther, Lesarri, Alberto, Feng, Gang

Source: Journal of Chemical Physics; 7/14/2025, Vol. 163 Issue 2, p1-7, 7p

Subject Terms: DISULFIDES, BENZOFURAN, MOLECULAR rotation, COMPUTATIONAL chemistry, INTERMOLECULAR forces, STACKING interactions

Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission.

Authors: Hu, Xiao^1,2 (AUTHOR), Wang, Dongdong^1,2 (AUTHOR) meirwang@wipm.ac.cn, Wang, Yanmei^1,2 (AUTHOR) zhangsong@wipm.ac.cn, Wang, Ye (AUTHOR), Zhang, Song^1,2 (AUTHOR)

Source: Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-7. 7p.

Subject Terms: *MOLECULAR rotation, *TIME-dependent density functional theory, *DENSITY functional theory, *INTRAMOLECULAR forces

Highly Efficient Purely Organic Room‐Temperature Phosphorescence of Phenoselenazine Derivatives via a Synergistic Strategy of Intramolecular Locking and Steric Donor Substituent.

Authors: Cheng, Zhiqiang^1,2 (AUTHOR), Wu, Xiaofu¹ (AUTHOR), Zhang, Xian^1,2 (AUTHOR), Gao, Shanhui^1,2 (AUTHOR), Tong, Hui^1,2 (AUTHOR) chemtonghui@ciac.ac.cn, Wang, Lixiang^1,2 (AUTHOR) lixiang@ciac.ac.cn

Source: Advanced Optical Materials. 7/4/2025, Vol. 13 Issue 19, p1-8. 8p.

Subject Terms: *MOLECULAR rotation, *HYDROGEN bonding interactions, *MOLECULAR vibration, *OXYGEN detectors, *AMORPHOUS substances, *PHOSPHORESCENCE

Ion dynamics in hexagonal boron nitride ionogel electrolytes.

Authors: de Araujo Lima e Souza, Giselle, Acero, Moises, Pelegano-Titmuss, Emilia, Stallworth, Phillip, Thomas, Cory M., Hersam, Mark C., Oliveira Sebastião, Pedro José, Greenbaum, Steven

Source: Journal of Chemical Physics; 6/7/2025, Vol. 162 Issue 21, p1-14, 14p

Subject Terms: ENERGY storage, NUCLEAR magnetic resonance, TRANSLATIONAL motion, MOLECULAR rotation, ION transport (Biology)

Low barriers to internal rotation in the microwave spectrum of 2,5-dimethylfluorobenzene.

Authors: Sun, Haoyue¹ (AUTHOR), Khemissi, Safa² (AUTHOR) safa.khemissi@lisa.ipsl.fr, Kleiner, Isabelle¹ (AUTHOR), Nguyen, Ha Vinh Lam^2,3 (AUTHOR) lam.nguyen@lisa.ipsl.fr

Source: Journal of Chemical Physics. 3/7/2024, Vol. 160 Issue 9, p1-11. 11p.

Subject Terms: *ROTATIONAL motion, *MOLECULAR rotation, *FOURIER transform spectrometers, *METHYL groups, *QUANTUM chemistry, *DOUBLE bonds

Fractional Extended Diffusion Theory to capture anomalous relaxation from biased/accelerated molecular simulations.

Authors: Rapallo, Arnaldo¹ (AUTHOR) a.rapallo@scitec.cnr.it

Source: Journal of Chemical Physics. 2/28/2024, Vol. 160 Issue 8, p1-14. 14p.

Subject Terms: *BROWNIAN motion, *MOLECULAR rotation, *ROTATIONAL motion, *STATISTICAL correlation, *PEPTIDES, *MOLECULAR dynamics, *GENERALIZATION

Submillimeterwave Spectroscopy of and Interstellar Search for Nitrosomethane: CH3NO.

Authors: Margulès, Laurent¹ (AUTHOR) laurent.margules@univ-lille.fr, Fried, Zachary T. P.² (AUTHOR), Byrne, Alex N.² (AUTHOR), McGuire, Brett A.^2,3 (AUTHOR), Zou, Luyao¹ (AUTHOR), Motiyenko, Roman A.¹ (AUTHOR), Guillemin, J.-C.⁴ (AUTHOR)

Source: Astrophysical Journal. 6/20/2025, Vol. 986 Issue 2, p1-10. 10p.

Subject Terms: *MOLECULAR rotation, *MOLECULAR clouds, *INTERSTELLAR medium, *QUANTUM numbers, *ASTRONOMERS

Shape‐Selective Molecular Separations Enabled by Rigid and Interconnected Confinements Engineered in Conjugated Microporous Polymer Membranes.

Authors: Lu, Yanqiu^1,2,3 (AUTHOR), Deng, Hao¹ (AUTHOR), Zhang, Liling⁴ (AUTHOR), Wang, Yong² (AUTHOR) yongwang@seu.edu.cn, Zhang, Sui^1,3 (AUTHOR) chezhasu@nus.edu.sg

Source: Advanced Science. 6/12/2025, Vol. 12 Issue 22, p1-13. 13p.

Subject Terms: *MOLECULAR size, *MOLECULAR rotation, *MOLECULAR shapes, *MOLECULAR vibration, *POLYMERIC membranes

Rotation of Hexamethylenetetramine Molecules Induces Reversible Electromagnetic Coupling Properties in Isothiocyanato-Nickel Complexes.

Authors: Abuduheni, Adila¹ (AUTHOR), Zhou, Leilei^1,2 (AUTHOR), Yao, Yubing^2,3 (AUTHOR), Liu, Yang^1,3 (AUTHOR), Hu, Hongzhi^1,2,3 (AUTHOR), Liu, Zunqi^1,3 (AUTHOR)

Source: International Journal of Molecular Sciences. May2025, Vol. 26 Issue 9, p4050. 19p.

Subject Terms: *ELECTROMAGNETIC coupling, *MOLECULAR rotation, *HYBRID materials, *DIELECTRIC properties, *BAND gaps