RSS:Journal of Physical Chemistry A

Journal of Physical Chemistry A

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[ASAP] Multi-Task Feedforward Neural Networks for Thermodynamic Property Prediction under Small Sample Sizes

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06374

— Gezhao Sang, Zhengyi Xu, Jianming Wei, Sheng Zhang, and Jiawei Li 2026-01-16 09:51:20

[ASAP] Ab Initio Kinetic Study of H-, CH3-, NH2-, HO2-, OH-, and NO2-Mediated H-Abstraction in 3-Pentanone Oxidation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07181

— Hongyu Zhao, Tong Yan, Pan Wang, and Lidong Zhang 2026-01-16 20:16:01

[ASAP] Automatization of Atmospheric OH Radical Abstraction Reactions

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07873

— Daniel Ayoubi, Galib Hasan, Luís P. Viegas, Jakub Kubečka, and Jonas Elm 2026-01-16 20:55:54

[ASAP] Encumbering the Copper(I)-Diimine Coordination Sphere with a Benzyl Group: Impact on the Stability and Photoredox Properties

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08355

— Lea Gimeno, Emily A. Sprague-Klein, Brian T. Phelan, Tyler N. Haddock, Nicolas Oppé, Maryline Beyler, Charlotte David, Errol Blart, Eric Levillain, Olivier Aleveque, Christophe Gourlaouen, Lin X. Chen, and Yann Pellegrin 2026-01-16 11:48:09

[ASAP] IR–UV Ion Dip Spectroscopy of Capped Phenylated Polyalanines in the Gas Phase

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05537

— Åke Andersson, Piero Ferrari, Imre Bakó, and Vitali Zhaunerchyk 2026-01-15 10:19:09

[ASAP] Uranium Hexafluoride Hydrolysis Reaction Dynamics from Cryogenic Layering, FTIR Spectroscopy, and Isotopic Substitution

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06078

— Louis E. McNamara, Austin L. Dorris, Abigail M. Waldron, John T. Kelly, Jesse J. Lutz, and K. Alicia Strange Fessler 2026-01-15 18:14:08

[ASAP] Fast and Interpretable Machine Learning Modeling of Atmospheric Molecular Clusters

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06950

— Lauri Seppäläinen, Jakub Kubečka, Jonas Elm, and Kai R. Puolamäki 2026-01-15 09:18:29

[ASAP] Analytic Computation of Vibrational Circular Dichroism Spectra Using Configuration Interaction Methods

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07287

— Brendan M. Shumberger and T. Daniel Crawford 2026-01-15 13:34:37

[ASAP] Rotational Detection of the Missing Conformers of 2-Chloropropionic Acid

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07699

— Fufei Sun, Assimo Maris, Luca Evangelisti, Wentao Song, Sonia Melandri, J. Ricardo Morán, Camilla Calabrese, Alberto Lesarri, and Jens-Uwe Grabow 2026-01-15 14:56:29

[ASAP] The Elusive Bound OH-Stretching First Overtone of Water Dimer

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07868

— Henrik G. Kjaergaard, Emil Vogt, Alexandr S. Bogomolov, and Clément Lauzin 2026-01-15 17:27:29

[ASAP] Effect of Perturbative Vibronic Correction for Spin–Orbit Coupling in Hot Exciton OLED Systems

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05378

— Hyoju Choi, Soo Wan Park, and Young Min Rhee 2026-01-14 13:48:43

[ASAP] Temperature- and Pressure-Dependent Kinetics of CH2OO + Methacrolein and CH2OO + Methyl Vinyl Ketone Reactions: A Theoretical Study

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06491

— Cuihong Sun, Pengfei Jia, and Shaoyan Zhang 2026-01-13 14:58:05

[ASAP] Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFT

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06607

— Archith Rayabharam and N. R. Aluru 2026-01-13 10:57:29

[ASAP] Two-Level Theory of Second-Order Nonlinear X-ray Response beyond the Electric-Dipole Approximation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07630

— Abhinay V. Mohan and Carles Serrat 2026-01-13 20:18:24

[ASAP] Catalysis of Acetone Enolization by Nitrogen-Containing Ligands: An Infrared Spectroscopic Study of (CH3COCH3–X)+ Complexes (X = CH3CN, CH2CHCN, NH3)

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08021

— Shenghui Xu, Jiao Gao, Yujian Li, Ming Wei, Xuefei Wu, Min Xie, and Yongjun Hu 2026-01-13 18:23:10

[ASAP] Unraveling the Electronic Structures of Platinum–Bromine Superhalogens: Photoelectron Spectroscopy of PtBrn– (n = 2–5)

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08299

— Xueying Li, Jian Zhang, Fan Yang, Zhubin Hu, Haitao Sun, Zhenrong Sun, and Yan Yang 2026-01-13 14:49:58

[ASAP] Theoretical Electronic Spectroscopy of Gas Phase Transition Metal Acetylide Cations (MCCH+, M = Sc···Zn)

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06404

— Haritha K. Sasi, Rebekah A. Lassiter, Devin A. Matthews, and Nathan J. DeYonker 2026-01-12 12:38:05

[ASAP] The Electronic Structure of Planar Rhombic Co2O2

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06695

— Dou Du, Namin Xiao, Xingwu Li, Maria Dimitrova, Dage Sundholm, and Xiao-Gen Xiong 2026-01-12 20:25:36

[ASAP] Investigation of O(3P) Initiated Oxidation Products of 2,3-Dimethylfuran Using Synchrotron Photoionization

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07085

— Yilan Lori Chen, Craig A. Taatjes, and Giovanni Meloni 2026-01-12 12:07:56

[ASAP] Analyzing Spectral Similarities for Structural Identification Using a New Benchmark Database

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06253

— Rami Rahimi, Noga Saban, and Ilana Bar 2026-01-11 19:44:36

[ASAP] Bonding Nature of Diabatic Representation in Nonlinear Hydrogen Atom Transfer Reactions

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07207

— Yang Zhang, Guoxia Gou, Jiao Li, Dongping Chen, Peifeng Su, and Wei Wu 2026-01-09 11:25:27

[ASAP] Covalency of the Strong Br···N Halogen Bonds in Neutral and Ionic Complexes

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07763

— Isaac Sarfo, Matthias Zeller, and Sergiy V. Rosokha 2026-01-09 18:33:40

[ASAP] Computational Kinetics for Sequential Addition of OH Radicals and Molecular Oxygen Relevant to Combustion of Methyl Methacrylate

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06071

— Jason M. Hudzik, Rubik Asatryan, and Mark T. Swihart 2026-01-08 20:17:26

[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] Structural Evolution and Electronic Properties of Ruthenium-Doped Silicon Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations of Anionic and Neutral RuSin (n = 13–17) Clusters

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c08131

— Sheng-Jie Lu 2026-01-08 16:23:53

[ASAP] Velocity Map Imaging Analysis of Manganese Pentacarbonyl Bromide Photodissociation in the Gas Phase and on a Surface

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05486

— Thomas Chan, O. A. Krohn, Eric J. Smoll, Andrew N. Cohen, A. Alec Talin, and Dave W. Chandler 2026-01-07 17:46:46

[ASAP] Adaptive Transfer Crystal Graph Convolutional Networks for Accelerated Discovery of Organic Perovskite Photovoltaic Materials

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05635

— Jianwei Wei, Yaohui Yin, Ai Wang, Jian Chen, and Chao Xin 2026-01-07 13:41:24

[ASAP] Atmospheric Oxidation of NH3, HNO3 and NH3···HNO3 by OH, NH2, and NO3 Radicals. The Effect of Water Vapor

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06826

— Josep M. Anglada and Ramon Crehuet 2026-01-07 17:47:45

[ASAP] Geometry-Driven Spin-State Switching in Stacked Phenalenyl Dimers

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07102

— Shiru Yang, Jiangtao Cao, Tiantian Zhang, Bin Shao, and Xu Zuo 2026-01-07 18:52:47

[ASAP] New Permutationally Invariant Polynomial Potential Energy Surfaces for H5O2+ with Fast Analytical Gradients Calculated Using Reverse Differentiation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07198

— Saikiran Kotaru, Chen Qu, Paul L. Houston, Qi Yu, Riccardo Conte, Apurba Nandi, and Joel M. Bowman 2026-01-07 19:15:44

[ASAP] Bridging Experiment and Computation: Unveiling Novel Dissociation Pathways of 4-Ethylguaiacol and Eugenol Radical Cations Using iPEPICO Spectroscopy

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07784

— Sandesh Gondarry, Andras Bodi, and Paul M. Mayer 2026-01-07 15:56:28

[ASAP] Dynamics of the NO3–···NO+ Ion Pair in Thin Water Films on Solid Surfaces of Tunable Hydrophobicity and Implications for NO2 Hydrolysis

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06685

— Marilia T. C. Martins-Costa and Manuel F. Ruiz-López 2026-01-06 19:45:46

[ASAP] Hydrogen Atom Ratio-Based Docking Evolution Algorithm for the Generation of Molecular Structures

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06899

— Yi-Rong Liu and Yan Jiang 2026-01-06 16:09:36

[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] Stereodynamics of the Charge Transfer Reactions between N2+ and O2

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05080

— Qiang Guo, Yaya Zhi, Jie Hu, and Shan Xi Tian 2025-11-27 16:54:32

[ASAP] Computational Investigation of the Reaction Kinetics between 2-Hydroxyethyl Radical and Nitrogen Dioxide

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06215

— Qian Zhao, Chunyu Wang, Yingjia Zhang, Zuohua Huang, and Yuchun Zhang 2025-11-07 15:13:32

[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