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Theoretical Investigation on Dialumenes toward Dihydrogen Activation: Mechanism and Ligand Effect J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-18 Weiyi Li, Cai-Qin Li, Geng Leng, Ying-Kun Yan, Yueyue Ma, Ziyan Xu, Lingsong Yang
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Spectroscopic Characterization of Highly Excited Neutral Chromium Tricarbonyl J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-18 Tiantong Wang, Zhaoyan Zhang, Wenhui Yan, Shuai Jiang, Shangdong Li, Jianxing Zhuang, Hua Xie, Gang Li, Ling Jiang
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Theoretical Investigation on the H Atom Abstraction Reaction from C1–C4 Alkanes and Alkenes by ṄH2 Radicals J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-18 Yueying Liang, Xingcai Lu
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A Method for Predicting the Melting Temperature of Ionic Compounds J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-18 Wen-Guang Li, Zheng-Tang Liu, Qi-Jun Liu
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Theoretical Spectroscopic Study of Normal Raman and Charge Transfer Surface-Enhanced Raman Scattering (SERS) Spectra of the Adsorbed l- and d-Cysteine on the Chiral Au34 and Ag4@Au30 Nanoclusters: Chirality Discrimination J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-17 Hossein Farrokhpour, Kousar Hassanjani, Alireza Najafi Chermahini, Kiamars Eskandari
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Collection on the Spectroscopy, Structure, and Reactivity of Stabilized Criegee Intermediates J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-18 Andrew J. Orr-Ewing, David L. Osborn
Unsaturated volatile organic compounds (VOCs) such as isoprene and pinenes are emitted into the Earth’s lower atmosphere from various natural and anthropogenic sources, with isoprene emissions amounting to the largest single biogenic flux of nonmethane VOCs. (1) In the troposphere, photochemical oxidation of these VOCs is initiated by reactions with OH radicals, ozone, and other reactive species such
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Identification of Two Stable Side-Chain Orientations of Valine Methyl Ester by Microwave Spectroscopy J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-17 Dinesh Marasinghe, Ranil M. Gurusinghe, Michael J. Tubergen
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ℏ2 Corrections to Semiclassical Transmission Coefficients J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-17 Sameernandan Upadhyayula, Eli Pollak
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Origin of the Conformational Stability of Dirhodium(II) Tetrakis[N-phthaloyl-(S)-tert-leucinate] and Its Halogenated Derivatives J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-16 Nobuyuki Hayashi, Tomomi Ujihara, Masahiro Anada
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Gas-Phase Structures of [Au21(SR)14]− and [Au17(SR)10]− with Eight Electrons: Can They Support an Icosahedral Au13 Core? J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-16 Yuki Fujiwara, Shun Ito, Kiichirou Koyasu, Tatsuya Tsukuda
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Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for H3O2– J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-16 Priyanka Pandey, Mrinal Arandhara, Paul L. Houston, Chen Qu, Riccardo Conte, Joel M. Bowman, Sai G. Ramesh
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Thermochemistry of Gas-Phase Thermal Oxidation of C2 to C8 Perfluorinated Sulfonic Acids with Extrapolation to C16 J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-16 Hrishikesh Ram, C. Murphy DePompa, Phillip R. Westmoreland
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Ab Initio Study on Electronic Excited States of Monochlorosilylene J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-16 Lili Bian, Shimin Shan, Yi Lian, Lidan Xiao, Di Liu, Chao Li, Haifeng Xu, Bing Yan
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Vibration to Vibration: Product Energy Distribution of F + HD Crossed Molecular Beam Experiments J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-16 Tao Wang, Tiangang Yang, Chunlei Xiao, Xueming Yang
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Ultrafast Excited-State Nonadiabatic Dynamics in Pt(II) Donor–Bridge–Acceptor Assemblies: A Quantum Approach for Optical Control J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-15 Souvik Mandal, Chantal Daniel
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Optimization of Quantum Nuclei Positions with the Adaptive Nuclear-Electronic Orbital Approach J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-15 Lukas Hasecke, Ricardo A. Mata
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High-Resolution Photoelectron Spectroscopy of the Ground and First Excited Electronic States of MgXe+ J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-15 C. Kreis, J. R. Schmitz, F. Merkt
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Dual-Channel Imine-Amine Photoisomerization in a Benzoimidazole and Benzothiazole Coupled System: Photophysics and Applications J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-12 Viki Bhakta, Anup Pramanik, Nikhil Guchhait
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Structure and Ultrafast X-ray Diffraction of the Hydrated Metaphosphate J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-12 Ming Zhang, Sizhe Li, Hanwei Yang, Gaoxing Song, Chengyin Wu, Zheng Li
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Design of High-Performance Inorganic–Organic Hybrid Nonlinear Optical Materials Using Superhalogen Al13 and Dianhydrides J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-12 Na Hou, Yan Yan, Ting-Ting Liu
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Two-Dimensional Projected-Momentum Covariance Mapping for Coulomb Explosion Imaging J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-12 Joseph W. McManus, Felix Allum, Josh Featherstone, Chow-Shing Lam, Mark Brouard
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Kohn–Sham Density in a Slater Orbital Basis Set J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-11 Alan E. Rask, Liying Li, Paul M. Zimmerman
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High-Resolution Rovibronic Cross Sections of the MgH+ Molecular Cation J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Huagang Xiao, Tao Gao
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Acoustic Shock Wave-Induced Amorphous to Crystalline Phase Transitions of Li2SO4─Raman Spectroscopic and Thermal Calorimetric Approach J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Sivakumar Aswathappa, Lidong Dai, S. Sahaya Jude Dhas, Vasanthi Tangavel, Vijayakumar Vellalapalayam Nallagounder, Raju Suresh Kumar
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Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY···CH3CN/CH3NC···HX Trimers (ZY = H2O, H2S, HF, HCl, HBr, NH3, and H2CO; HX = HF, HCl, and HBr) J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Riya Gupta, Sujan Singha, Devendra Mani
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Role of Bridging Groups in Regulating the Luminescence and Charge Transfer Properties of Thermally Activated Delayed Fluorescence Molecules: A Theoretical Perspective J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Kai Zhang, GuangLu He, Lei Cai, Jianzhong Fan, Lili Lin, Chuan-Kui Wang, Jing Li
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Imaging the Ion–Molecule Reaction Dynamics of O– + CD4 J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Atilay Ayasli, Petra Tóth, Tim Michaelsen, Thomas Gstir, Fabio Zappa, Dóra Papp, Gábor Czakó, Roland Wester
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Potential-Energy Curves for the Ground and Several Electronic States of NdO and NdS J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Aliakbar Sepehri, Alexandar Azenkeng, Mark R. Hoffmann
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SERS-Based Sensor Using Subnanometric Copper–Silver Mixed Clusters Ag(8–n)Cun (n = 0–8) for Pyridine: A DFT Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-10 Dinh Hieu Truong, Thi Le Anh Nguyen, Thi Chinh Ngo, Duy Quang Dao
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Vibronic Correlations in Molecular Strong-Field Dynamics J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-08 Marie Labeye, Camille Lévêque, François Risoud, Alfred Maquet, Jérémie Caillat, Richard Taïeb
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Spatial and Temporal Detection of Ions Ejected from Coulomb Crystals J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-08 Jake A. Diprose, Vincent Richardson, Paul Regan, Adam Roberts, Sergey Burdin, Andriana Tsikritea, Konstantinos Mavrokoridis, Brianna R. Heazlewood
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Relative Humidity-Dependent Phase Transitions in Submicron Respiratory Aerosols J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-09 Angel M. Gibbons, Paul E. Ohno
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Product State-Resolved Reactive Scattering Studies of the H + Cl2 (v0 = 1–3, j0 = 0) → HCl + Cl Reaction by the Time-Dependent Wave Packet Method J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-09 Hanwen Chang, Wentao Li, Zhigang Sun
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Real Gas Effects in High-Pressure Ignition of n-Dodecane/Air Mixtures J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-04 Yuanxinxin Cao, Wenkai Liang, Chung K. Law
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Reasons Why Most Single-Reference Coupled Cluster Methods Fail to Provide the Correct Adiabatic Potentials of a Diatomic Carbon Molecule: UCCSDecCCSD Potential Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-08 Robert Toboła
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Weakly Bound Complexes of γ-Butyrolactone with Water as Observed in Matrix Isolation FTIR and Theoretical Calculations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-08 Annabelle N. Carney, Josh J. Newby
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Autobiography of Krishnan Raghavachari J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-04 Krishnan Raghavachari
Published as part of The Journal of Physical Chemistry A virtual special issue “Krishnan Raghavachari Festschrift”. I was born and raised in Madras, now known as Chennai, one of the major cities in India, located in the northern part of the State of Tamil Nadu. My father, Dr. V. S. Raghavachari, was an E.N.T. (ear, nose, throat) specialist. He practiced medicine from his clinic just a block away from
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Binding Strengths and Orientations in CO2 Adsorption on Cationic Scandium Oxides: Governing Factor Revealed by a Combined Infrared Spectroscopy and Theoretical Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-06 Pengcheng Liu, Jia Han, Yan Chen, Haili Yu, Xiaoguo Zhou, Weijun Zhang
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Scaling Law for Kasha’s Rule in Photoexcited Molecular Aggregates J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-03 Raphael Holzinger, Nico S. Bassler, Helmut Ritsch, Claudiu Genes
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Tribute to Krishnan Raghavachari J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-04 Hrant P. Hratchian, Amir Karton, Nicholas J. Mayhall
Published as part of The Journal of Physical Chemistry A virtual special issue “Krishnan Raghavachari Festschrift”. It is quite likely that at all times of the day and night, some number of CCSD(T) and Gaussian-n compound model chemistry calculations are running somewhere in the world. Even more probable is that there is always some computer somewhere running correlated electronic structure calculations
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Superatomic Aromaticity in Cyclic Superatomic Molecules: Ligand-Protected Penta-Icosahedral [M@Au11]5 (M = Au, Pt) Clusters J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-05 Jiahao Gao, Yichun Zhou, Chang Xu, Longjiu Cheng
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Ultraviolet Excitation of M-O2 (M = Phenalenone, Fluorenone, Pyridine, & Acridine) Complexes Resulting in 1O2 J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-05 Bradley F. Parsons, Martin R. Hulce, John R. Ackerman, Kylie A. Reardon, Emerson S. Pappas, Lauren E. Kettler
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Uranyl Affinity between Uranyl Cation and Different Kinds of Monovalent Anions: Density Functional Theory and Quantitative Structure–Property Relationship Model J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-04 Xiang Xu, Haiyan Jiang, Kechen Wu
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Blue-Shifted and Broadened Fluorescence Enhancement by Visible and Mode-Selective Infrared Double Excitations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-04 Qirui Yu, Xinmao Li, Chengzhen Shen, Zhihao Yu, Jianxin Guan, Junrong Zheng
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Wavelength-Dependent Dynamics of the O(1D2) Channel in the 1Δu State Photodissociation of CO2 J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-04 Qian Liu, Sha Tan, Xiaolan Zou, Peng Liu, Shengrui Yu
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Electronic Coherences Excited by an Ultra Short Pulse Are Robust with Respect to Averaging over Randomly Oriented Molecules as Shown by Singular Value Decomposition J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-03 Manuel Cardosa-Gutierrez, Raphael D. Levine, Francoise Remacle
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Antiferromagnetic Chromium-Doped Tin Clusters J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Kai Wang, Le Liu, Hui Pan, Zhiqing Liu, Yarui Wang, Chaoyong Wang, Jun Zhao, Jiaye Chen, Junji Guo
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Hydration Structure of 102No2+: A Density Functional Theory-Molecular Dynamics Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Eisuke Watanabe, Takahito Nakajima, Atsushi Shinohara, Yoshitaka Kasamatsu
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Differentiating the Yield of Chemical Reactions Using Parameters in First-Order Kinetic Equations to Identify Elementary Steps That Control the Reactivity from Complicated Reaction Path Networks J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Yu Harabuchi, Tomohiko Yokoyama, Wataru Matsuoka, Taihei Oki, Satoru Iwata, Satoshi Maeda
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Simple and General Unitarity Conserving Numerical Real-Time Propagators of the Time-Dependent Schrödinger Equation Based on Magnus Expansion J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Taner M. Ture, Seogjoo J. Jang
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Comparative Study on the H-Abstraction Reactions of Isopropyl Acetate and Propyl Acetate by HO2 and OH Radicals J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Mengjiao Gao, Jiuning He, Lilan Tian, Lei Chen, Shunping Shi, Changhua Zhang, Deliang Chen
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Competition between Water–Water Hydrogen Bonds and Water–π Bonds in Pyrene–Water Cluster Anions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Heinrich Salzmann, Anne P. Rasmussen, Joel D. Eaves, J. Mathias Weber
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Water Adsorption on π-Surfaces of Open-Fullerenes J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-02 Yoshifumi Hashikawa, Shumpei Sadai, Yuka Ikemoto, Yasujiro Murata
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A New Ab Initio Potential Energy Surface and Rovibrational Spectra for the CO–N2O Complex J. Phys. Chem. A (IF 2.9) Pub Date : 2024-04-01 Xuedan Jiang, Li Liu, Yang Peng, Hua Zhu
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Triplet Rydberg States of Aluminum Monofluoride J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-29 N. Walter, M. Doppelbauer, S. Schaller, X. Liu, R. Thomas, S. Wright, B. G. Sartakov, G. Meijer
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Experimental and Theoretical Study of the OH-Initiated Degradation of Piperidine under Simulated Atmospheric Conditions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-29 Wen Tan, Liang Zhu, Tomas Mikoviny, Claus J. Nielsen, Armin Wisthaler, Barbara D’Anna, Simen Antonsen, Yngve Stenstrøm, Naomi J. Farren, Jacqueline F. Hamilton, Graham A. Boustead, Trevor Ingham, Dwayne E. Heard
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Kinetics of the Gas-Phase Reactions of syn- and anti-CH3CHOO Criegee Intermediate Conformers with SO2 as a Function of Temperature and Pressure J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-29 Rachel E. Lade, Lavinia Onel, Mark A. Blitz, Paul W. Seakins, Daniel Stone
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Self-Consistent Field Approach for the Variational Quantum Eigensolver: Orbital Optimization Goes Adaptive J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-28 Aaron Fitzpatrick, Anton Nykänen, N. Walter Talarico, Alessandro Lunghi, Sabrina Maniscalco, Guillermo García-Pérez, Stefan Knecht
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Modeling of High-Harmonic Generation in the C60 Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-27 Aleksander P. Woźniak, Robert Moszyński
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Probing Antioxidant-Related Properties for Phenolic Compounds J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-27 Iuri N. Soares, Kirk A. Peterson, Gabriel L. C. de Souza