RSS:Journal of Physical Chemistry A

Journal of Physical Chemistry A

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[ASAP] Induction of J Aggregate-like Optical Transitions in Dihydroxyquinone by Coordination with Al(III)

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06958

— José Roberto Granado Neto, Antonio Gustavo Sampaio de Oliveira-Filho, and Marcelo Henrique Gehlen 2026-01-29 15:25:07

[ASAP] Exploring the Isomer Landscape, Fragment Additivity, and Vibrational Signatures of the Z-Alanine Protected Amino Acid Derivative

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07041

— Ryan J. Spencer and Ryan P. Steele 2026-01-29 09:55:04

[ASAP] Experimental Measurement of the Rate Coefficient for OCS + M, with M = Ar, He, N2, CO2 in a Shock Tube Using Laser Absorption Spectroscopy

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07383

— Alka Panda, Pujan A. Biswas, Lauren V. Simitz, Jesse W. Streicher, Christopher L. Strand, and Ronald K. Hanson 2026-01-29 10:14:52

[ASAP] Hydrogen and Halogen Bond Interactions with 2,6-Dimethoxypyridine

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07709

— Margaret M. Stucky, Ashly Antony, Jonah W. Jurss, and Nathan I. Hammer 2026-01-29 20:33:33

[ASAP] Electrodeficient Diborane (4) Converted into an Extraordinary Proton Sponge

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08104

— Manuel Yáñez, M. Merced Montero-Campillo, Otilia Mó, and Ibon Alkorta 2026-01-29 14:42:03

[ASAP] Functionalization of Saturated and Unsaturated Hydrocarbons with Electrophilic Anions [B12X11]− (X = Br, I) in the Gas Phase and at Interfaces

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08384

— Markus Rohdenburg, Jaskiran Kaur, Ashley J. Galligan, Aby-Paul Benny, Kay-Antonio Behrend, Xin Ma, Stanislav Petrovskii, Kirill Monakhov, Hilkka I. Kenttämaa, and Jonas Warneke 2026-01-29 19:15:34

[ASAP] Photodissociation and Infrared Spectroscopy of U+(CO2)n, UO+(CO2)n, and UO2+(CO2)n Cation-Molecular Complexes

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07786

— Joshua H. Marks, Richard B. Odonkor, Nathan J. Dynak, and Michael A. Duncan 2026-01-28 15:32:40

[ASAP] Photooxidation Reactions of Allyl Methyl Sulfide Initiated by OH Radicals and Cl Atoms in the Troposphere

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08023

— Gopika S. Madhu and Balla Rajakumar 2026-01-28 09:09:29

[ASAP] Experimental and Modeling Study on the Oxidation Chemistry of Dibutyl and Dipentyl Carbonates in a Jet-Stirred Reactor

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c04485

— Chao Zhou, Lincheng Li, Guofeng Yang, Yaozong Duan, He Lin, Zhen Huang, and Dong Han 2026-01-27 12:26:13

[ASAP] Nickel and Copper in C–H Activation and Carbenoid Chemistry: A Descriptor-Based Comparative Analysis of Transition Metals

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07321

— Sasha Gazzari-Jara, Olivier Aroule, Guillaume Hoffmann, Henry Chermette, Christophe Morell, and Barbara Herrera 2026-01-27 13:38:43

[ASAP] Electronic and Inertial Effects of Methylation on Excited-State Hydrogen Transfer

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07439

— Pratip Chakraborty, Rafael C. Couto, and Nanna H. List 2026-01-27 15:01:21

[ASAP] Modeling the Aerosol Aqueous Phase: Solvation of Pyruvic Acid Analogs and Na+, Cl– Ions

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07598

— Georg Baadsgaard Trolle, Jakub Kubečka, and Jonas Elm 2026-01-27 19:55:58

[ASAP] Probing Proximal Intramolecular Hydrogen Bonding Interactions on a Norbornane Scaffold

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08010

— Carly A. Rock, Dakota B. Green, Martin J. Flores, Jeremy M. Carr, Thufail M. Ismail, and Gregory S. Tschumper 2026-01-27 17:41:45

[ASAP] Sudden Vector Projection-Driven Stability Prediction in Cyclobutane Nitric Ester Isomers

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c03109

— Yingtao Xu, Ruidi Tian, Fei Sun, Haitao Yu, Dong Xiang, and Huan Yang 2026-01-26 12:38:52

[ASAP] Comparative Thermochemistry and Kinetics of Bromine and Iodine Reactions with Atmospheric Mercury

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05208

— Svend L. Bager, Luna Zamok, Stephan P. A. Sauer, and Matthew S. Johnson 2026-01-26 18:06:09

[ASAP] Reinvestigation on Bond Cleavage Mechanisms of Fluoromethane Cations in Low-Lying Electronic States Using TPEPICO Velocity Imaging and DFT Calculations

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06933

— Xiangkun Wu, Xinlang Yang, Keyong Hou, Tongpo Yu, Shilin Liu, and Xiaoguo Zhou 2026-01-26 09:39:34

[ASAP] Excited-State Chemistry of Hydroperoxymethyl Thioformate in the Troposphere

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07092

— David Catalán-Fenollosa, Mariana Telles do Casal, Javier Carmona-García, Alfonso Saiz-Lopez, Daniel Escudero, and Daniel Roca-Sanjuán 2026-01-26 09:09:35

[ASAP] Mode-Specific versus Local Heating Effects in Infrared-Laser-Driven Reactions

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08395

— Sindhana Pannir-Sivajothi, Yong Rui Poh, Zi-Jie Liu, Mario Imperatore, Ali Amiri Naeini, In-Soo Myeong, Mohammad Movassaghi, Noel C. Giebink, Keith A. Nelson, and Joel Yuen-Zhou 2026-01-26 15:47:27

[ASAP] Thermodynamic and Kinetic Analysis of Molecular Conformational Dynamics in a Riemannian Framework

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05362

— Ashkan Fakharzadeh, Curtis Goolsby, Emad Tajkhorshid, and Mahmoud Moradi 2026-01-25 18:45:30

[ASAP] Position Matters: How Substituents Shape Photophysics and Redox Behavior of Cyanines

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08316

— Joseph Kölbel, Johannes Wega, Katarzyna Hanc, Peter Štacko, and Ricardo J. Fernández-Terán 2026-01-25 13:54:01

[ASAP] Structural Insights into N,N-Diethyl-2-hydroxyacetamide Using Matrix Isolation Infrared Spectroscopy and DFT Computations: Conformational Control through Intramolecular Hydrogen Bonding and Hyperconjugation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07081

— Visalakshi Mayilsamy, Vijay Sharma, Tulasi Barik, Nagarajan Ramanathan, and Kalyanasundaram Sundararajan 2026-01-23 19:07:58

[ASAP] Quantifying the Substituent Effects on O–H···O Hydrogen Bonding Dominance in Hydroxylic Dimers: A Rotational Spectroscopic and Topological Study of the 2-Butyn Alcohol Dimer

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07477

— Hao Wang, Yajing Li, Mei Hong, Jun Kang, Qing Tian, Yue Jiang, Chengwu Yang, Wen-tao Zheng, Yuwei Zhou, Xingchen Liu, Qian Gou, Igor Ying Zhang, and Xiao-dong Wen 2026-01-23 16:26:18

[ASAP] Multichannel Coupling in the Electronic Excitation of Pyrimidine Induced by Low-Energy Electron Impact

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07765

— Murilo O. Silva, Márcio H. F. Bettega, and Romarly F. da Costa 2026-01-23 19:29:50

[ASAP] Two-Dimensional Intrinsic Ferromagnetic Fe3SSe4 with Coexisting Half-Metallic and Quantum Anomalous Hall Effect

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06753

— Jiaqi Fu, Yuquan Cheng, Lingbo Bao, and Ruotong Zhang 2026-01-22 17:29:17

[ASAP] Impact of Empirical Dispersion and Long-Range Corrections on the Raman Optical Activity Signatures of Cryptophane-111

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07087

— Lou C. G. D’haese and Vincent Liégeois 2026-01-22 19:03:46

[ASAP] Substituent Positioning Controls the Trade-Off between Charge Transfer and ESIPT Kinetics in Disubstituted HBT Derivatives

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08106

— Xue-fang Yu, Yi-xing Zhang, Cong-yue Wang, and Yan-chun Li 2026-01-21 16:59:51

[ASAP] New Perspectives on Vibrational Energy Transfer in Energetic Materials: Insights from Pressure-Tuned Ultrafast Spectroscopy

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07814

— Daniel Carlson, River Leversee, Neil Cole-Filipiak, Paul Schrader, Kendrew Au, Robert Knepper, Mitchell Wood, and Krupa Ramasesha 2026-01-08 12:12:51

[ASAP] Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density Functionals

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06845

— Martin Kaupp, Nóra Kovács, and Artur Wodyński 2025-12-31 14:16:42

[ASAP] Operando Spectral Imaging of OH A2Σ+ → X2Π 1D Emission in Elevated-Pressure Nitromethane Flames

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05930

— Joshua B. Sinrud, Rachel A. Schwind, Brahm N. Dean, C. Franklin Goldsmith, and Robert A. Walker 2025-12-30 19:58:55

[ASAP] Cryogenic Vibrational Spectroscopy of the Deprotonated Dimer of Phosphoric Acid

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06704

— América Y. Torres-Boy, Jia Han, Gurpur Rakesh D. Prabhu, Martín I. Taccone, Anoushka Ghosh, Hannah Buttkus, Katja Ober, Gerard Meijer, Knut R. Asmis, Anne B. McCoy, and Gert von Helden 2025-12-14 18:25:34

[ASAP] Unlocking Brightness in Inverted Singlet–Triplet Systems via J-Aggregate Formation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07712

— Arka Pratim Ghosh and Kalishankar Bhattacharyya 2025-12-11 09:03:32

[ASAP] Evolution of Structure and Magnetism in FeCl2 and FeCl3: From Clusters to Monolayers

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05632

— Mehmet Emin Kilic, Manish Kumar Mohanta, and Puru Jena 2025-12-01 16:21:55

[ASAP] Reaction Dynamics of Singlet Methylene with Acetylene: A Combined Ab Initio and RRKM Study

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c03010

— Chih-Hao Chin, Sheng-Lung Chou, Hui-Fen Chen, and Yu-Jong Wu 2025-08-09 14:50:45