RSS:Journal of Physical Chemistry A

Journal of Physical Chemistry A

RSS

RSS Feed

[ASAP] Comment on “Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers”

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05958

— Vinicius Martinelli and Wagner Eduardo Richter 2025-12-12 12:36:27

[ASAP] “Blebbing” of a Gold Nanocluster by Dioxygen Insertion into Thiolate Staples during Self-Photooxidation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06629

— Serah Essang and Alexander Greer 2025-12-12 17:18:17

[ASAP] Reply to the “Comment on ‘Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers’”

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07255

— Amir Karton, Ben W. Greatrex, and Robert J. O’Reilly 2025-12-12 12:48:39

[ASAP] Polarizability of Polymers Using One-Electron Self-Interaction-Corrected Density Functional Methods

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06338

— Prakash Mishra, Yoh Yamamoto, Peter Ufondu, Tunna Baruah, and Rajendra R. Zope 2025-12-11 12:59:54

[ASAP] Theoretical Elucidation of Manganese(I)–Pincer Catalyzed α-Alkylation of Sulfones with Alcohols

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06340

— Rui-Ping Huo, Xiang Zhang, Kai-Xin Xie, and Cai-Feng Zhang 2025-12-11 12:57:27

[ASAP] Tunneling Splittings in the Water Hexamer Prisms Composed of Stacked Water Trimers

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06786

— Nina Tokić and Marko T. Cvitaš 2025-12-11 10:55:55

[ASAP] Time Evolution of Coulomb Explosion of Argon Clusters in Moderately Intense Nanosecond Laser Fields

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07047

— Kim C. Tran, Steven Tran, Gage Rios, and Wei Kong 2025-12-11 15:46:24

[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] Experimental Electron Density Analysis of the Reaction Steps Leading to Coordination of 1-Phenyl-1H-1,2,3-Triazole-4-Carboxylic Acid to Copper(II)

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06833

— Maria Clara R. Freitas, Walkiria B. S. Braga, Leonardo H. R. Dos Santos, Nicolás A. Rey, Jackson A. L. C. Resende, and Piero Macchi 2025-12-10 15:06:43

[ASAP] Characterization of Two Positional Isomers of the Cs+Gly Complex Using Two-Color, IR–IR Photobleaching of the Cryogenically Cooled Ions

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07323

— Erica L. Bocanegra, Madeeha Salik, Yarra Hassan, Abhijit Rana, Anne B. McCoy, P. B. Armentrout, and Mark A. Johnson 2025-12-10 16:22:28

[ASAP] N-Chlorination of Sulfonamides: DFT Study of the Reaction Mechanism

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05059

— Antonio Ljulj, Petra Škibola, Dora Turkalj, and Valerije Vrček 2025-12-09 11:29:16

[ASAP] Electronic State Spectroscopy of the Peroxychloroformyl ClC(O)OO Radical

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05575

— Wen Chao, Robert Skog, Kayla T. Pham, Mitchio Okumura, Carl J. Percival, Benjamin N. Frandsen, and Frank A. F. Winiberg 2025-12-09 20:00:00

[ASAP] Observation of the Ba(0) Complex BaNi(CO)3– Featuring the Shortest Bond between Barium and Transition Metal

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06108

— Zongchang Han, Luyan Meng, Jiaye Jin, Han-Shi Hu, Jun Li, Chaoxian Chi, and Mingfei Zhou 2025-12-09 19:43:30

[ASAP] Periodic Patterns in Selectively Separating Actinide–Lanthanide Ion Pairs by Triamide Extractants

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06349

— Yu-Chang Hou, Juan Wang, Yuan-Ru Guo, Song-Dong Ding, and Qing-Jiang Pan 2025-12-09 17:12:37

[ASAP] A–H···π Hydrogen Bonds-Where Are Proton Acceptor Sites Located?

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07398

— Sławomir J. Grabowski 2025-12-09 11:06:29

[ASAP] The Singlet–Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC(P;Q) Study

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07572

— Swati S. Priyadarsini, Karthik Gururangan, Jun Shen, and Piotr Piecuch 2025-12-09 20:35:48

[ASAP] Topological Ring Currents in Open-Shell Homologues of Clar’s Goblet and Triangulene

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06508

— Timothy K. Dickens and Roger B. Mallion 2025-12-08 13:49:37

[ASAP] Thermodynamic Properties of Gaseous Selenium Species of Atmospheric Interest

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c03608

— Luna Cartayrade, Sonia Taamalli, Anabela Martínez, Alejandro L. Cardona, Marc E. Segovia, Mauricio Vega-Teijido, Oscar N. Ventura, Nadine Borduas-Dedekind, and Florent Louis 2025-12-07 18:00:22

[ASAP] Direct Detection of an Acyclic Dimeric Intermediate in Charge Transfer-Induced [2π + 2π] Cycloaddition

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06395

— Dipin Kumar Tomar and Jyotishman Dasgupta 2025-12-07 18:01:15

[ASAP] Magneto-Chiral Dichroism and Other Dichroic Spectra of [3]- to [8]Helicenes

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06265

— Janusz Cukras, Grzegorz Skóra, Jakub Kaminský, Petr Bouř, Oliwier Misztal, Antoni Tarnowski, and Sonia Coriani 2025-12-06 14:06:09

[ASAP] Assessing Second-Order Perturbative Corrections to Restricted Active Space CI for Valence Excitations in Organic Molecules

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06818

— Janaarthana Babu Perumal Marisami and David Casanova 2025-12-06 14:54:36

[ASAP] Accurate Estimation of the Diagonal Born–Oppenheimer Corrections of Hydrogen-Bearing Molecules: The Comparison of Different Density Functional Methods

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05438

— Wengmu Yixi, Yining Zhang, and Yun Liu 2025-12-05 16:28:42

[ASAP] Different Rise Times of Atomic Br M4,5 3d3/2,5/2 Core Level Absorptions during Br2 C 1Πu 1u State Dissociation via Extreme Ultraviolet Transient Absorption Spectroscopy

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06776

— John E. Beetar, Jen-Hao Ou, Yuki Kobayashi, and Stephen R. Leone 2025-12-05 12:57:24

[ASAP] Nanoscale Inhomogeneity Controls Hydrolysis of Hydroperoxides in Macroscopically Homogeneous Solutions

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07264

— Mingxi Hu, Naoki Numadate, and Shinichi Enami 2025-12-05 17:17:35

[ASAP] A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c04475

— Xiang Yuan, Loïc Halbert, Lucas Visscher, and André Severo Pereira Gomes 2025-12-04 16:19:42

[ASAP] Observation of Rayleigh Optical Activity for Chiral Molecules: A New Chiroptical Tool

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05516

— Duncan McArthur, Emmanouil I. Alexakis, Andrew R. Puente, Rebecca McGonigle, Andrew J. Love, Prasad L. Polavarapu, Laurence D. Barron, Lewis E. MacKenzie, Aidan S. Arnold, and Robert P. Cameron 2025-12-04 12:58:46

[ASAP] Laboratory Rotational Spectroscopy of CaC3N and CaC4H

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06201

— T. Gur, P. B. Changala, J. H. Baraban, and M. C. McCarthy 2025-12-04 12:39:47

[ASAP] Kinetics of Hydroperoxymethyl Acetate with Carbonyl Oxide and OH Radicals: Implications for Atmospheric Chemistry

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06576

— Jiaying Zhang and Bo Long 2025-12-04 16:48:19

[ASAP] Characterization of S2O and S2O– by Vibrational and Photoelectron Spectra Using a Quantum Mechanical Approach

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06663

— Chunlei Teng, Siting Hou, Changjian Xie, Wenli Zou, Bingbing Suo, and Huixian Han 2025-12-03 20:33:37

[ASAP] Exploring Anomalous Photoelectron Angular Distributions in the Photoelectron Spectra of Gd3O3–: Study of Gd3O2– and Gd3O3– Using Photoelectron Spectroscopy and Density Functional Theory Calculations

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06858

— Caleb D. Huizenga, Shivangi Vaish, Christian Dwyer, Ali Abou Taka, Andrew J. Bovill, Lee M. Thompson, Hrant P. Hratchian, and Caroline Chick Jarrold 2025-12-03 20:00:00

[ASAP] Reactions of the Criegee Intermediate Methyl Vinyl Ketone Oxide with HC(O)OH: Infrared Spectra of the Hydrogen-Transfer Adduct 2-Hydroperoxybut-3-en-2-yl Formate

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06912

— Yu-Lun Hsiao and Yuan-Pern Lee 2025-12-03 09:20:43

[ASAP] Resonances in Electron Scattering on Benzisoxazole

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c07380

— Miloš Ranković, Pamir Nag, Juraj Fedor, Sydney Cordova, and Andrei Sanov 2025-12-03 16:02:20

[ASAP] First and Second Order Expansions for Origin Independent Vibronic Calculations of Electronic Chiroptical Spectra Beyond the Franck–Condon Approximation

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c04527

— José A. Quiñonero, Fabrizio Santoro, and Javier Cerezo 2025-12-02 09:29:36

[ASAP] Ultraviolet Photodissociation Spectroscopy of [dAMP–H]− at Low Temperature

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c06525

— Christian Sprenger, Samuel J. M. White, Miriam Westermeier, Gabriel Schöpfer, Franziska Dahlmann, Uma Namangalam, Salvi Mohandas, Sunil Kumar S, Eric S. Endres, Milan Ončák, and Roland Wester 2025-12-02 09:07:46

[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] Blue-Shifting Hydridic Hydrogen Bonds in Complexes of (Me3Si)3SiH

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05765

— Maximilián Lamanec, Vladimír Špirko, Svatopluk Civiš, and Pavel Hobza 2025-10-16 14:06:30

[ASAP] Mechanistic Insights into Acid Generation from Nonionic Photoacid Generators for Extreme Ultraviolet and Electron Beam Lithography

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c05089

— Chengbin Fu, Jie Xue, Hanshen Xin, Jianhua Zhang, and Haoyuan Li 2025-09-25 10:46:01

[ASAP] Kinetic Investigations of the OH-Initiated Reactions of Methyl Cyclohexene Isomers in the Troposphere: An Experimental and Computational Study

The Journal of Physical Chemistry A

DOI: 10.1021/acs.jpca.5c03646

— Gopika S. Madhu and Balla Rajakumar 2025-09-24 11:53:24

[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