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Optimized Bags of Artificial Neural Networks Can Predict the Viability of Organisms Exposed to Nanoparticles J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-27 Ravithree D. Senanayake, Clyde A. Daly, Jr., Rigoberto Hernandez
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Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-27 Hao-Wei Pang, Xiaorui Dong, Matthew S. Johnson, William H. Green
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CH3 Radical Generation in Microplasmas for Up-Conversion of Methane J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 Mackenzie Meyer, Sanjana Kerketta, Ryan Hartman, Mark J. Kushner
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Correction to “Algebraic Graph-Based Machine Learning Model for Li-Cluster Prediction” J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-25 Shengming Ma, Shisheng Zheng, Wentao Zhang, Dong Chen, Feng Pan
There is a typo in the Notes section of the Author Information. The URL provided there should be https://github.com/arronsma/SGL-CODE (instead of https://github.com/arronsma/SGL-COD). This article has not yet been cited by other publications.
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Ozonolysis of 2-Methyl-2-pentenal: New Insights from Master Equation Modeling J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 Najoua Derbel, Carmen Kalalian, Alexander Alijah, Struan H. Robertson, Abdelkhaleq Chakir, Estelle Roth
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Photoemission Orbital Tomography Using a Robust Sparse PhaseLift J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 K. Niki, R. Asano, R. Sakanoue, A. Hasegawa, Y. Yamada, M. Hagiwara, K. Mimura
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Shapeshifting Nucleophiles HO–(NH3)n React with Methyl Chloride J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 Xiangyu Wu, Yang Hu, Shaowen Zhang, Jing Xie
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Exploring Gas-Phase Chemical Reactions in NH3/B2H6 Systems for Chemical Vapor Deposition Using Reactive Molecular Dynamics J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 Ga-Un Jeong, Adri C. T. van Duin, Yuan Xuan
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Molecular Dynamics Simulation of Thermal Nonequilibrium and Chemical Reaction Processes in Hydrogen Combustion J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 Yimiao Wu, Yongxin Hu, Zhiwei Li, Jianyi Ma
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Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-26 Lina Uribe, Silvia Di Grande, Luigi Crisci, Federico Lazzari, Marco Mendolicchio, Vincenzo Barone
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Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-21 Andreas Erbs Hillers-Bendtsen, Yogesh Todarwal, Patrick Norman, Kurt V. Mikkelsen
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Theoretical Investigation on Electronic Excited States of the HSO Radical J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-23 Chao Li, Lidan Xiao, LiLi Bian, Haifeng Xu, Bing Yan
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Graph to Activation Energy Models Easily Reach Irreducible Errors but Show Limited Transferability J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-22 Sai Mahit Vadaddi, Qiyuan Zhao, Brett M. Savoie
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Regioselective Rearrangement of Nitrogen- and Carbon-Centered Radical Intermediates in the Hofmann–Löffler–Freytag Reaction J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-22 Gabrijel Zubčić, Jiangyang You, Fabian L. Zott, Salavat S. Ashirbaev, Maria Kolympadi Marković, Erim Bešić, Valerije Vrček, Hendrik Zipse, Davor Šakić
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Correction to “Quantum and Semiclassical Dynamics of Nonadiabatic Electronic Excitation of C(3P) to C(1D) by Hyperthermal Collisions with N2” J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-22 Dandan Lu, Hua Guo
In our original paper, the electronic degeneracy factor for the transition state (q‡) in calculating the rate coefficient of R1 should have been chosen as 2 (for the 1Δ state), instead of 6 (for the 3Π state). As a result, the rate coefficients reported for R1 should be divided by a factor of 3. This change does not impact the conclusions. This article has not yet been cited by other publications.
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Photophysics of a Monoannulated Indigo: Intra- and Intermolecular Charge Transfer J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-21 Bidyut Das, Smiti Rani Bora, Siddharth Mall Bishen, Hirdyesh Mishra, Dhruba Jyoti Kalita, Abdul Wahab
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Stereochemical and Computational NMR Survey of 1,2,3-Triazoles: in Search of the Original Tauto-Conformers J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-21 Valentin A. Semenov, Lyudmila I. Larina
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Impact of Halogen Termination and Chain Length on π-Electron Conjugation and Vibrational Properties of Halogen-Terminated Polyynes J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-20 Simone Melesi, Pietro Marabotti, Alberto Milani, Bartłomiej Pigulski, Nurbey Gulia, Piotr Pińkowski, Sławomir Szafert, Mirella Del Zoppo, Chiara Castiglioni, Carlo S. Casari
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Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-20 Ramalingam Mahaan, Moorthy Gnanasekar Narendran, Joseph John Alphin, Aruljothy John Bosco
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Can Iron–Porphyrins Behave as Single-Molecule Magnets? J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-20 Aritra Mukhopadhyaya, Md. Ehesan Ali
The study of magnetic properties, especially the magnetic anisotropy of iron–porphyrin complexes employing multiconfigurational methods, is quite challenging due to many strongly correlated electrons in nearly degenerate orbitals. However, a prerequisite for observing the magnetic anisotropy and slow magnetization relaxation, the zero-field splitting parameter, D, was experimentally observed decades
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Quantum-Chemistry Study of the Photophysical Properties of 4-Thiouracil and Comparisons with 2-Thiouracil J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-19 Miriam Navarrete-Miguel, Angelo Giussani, Mercedes Rubio, Martial Boggio-Pasqua, Antonio Carlos Borin, Daniel Roca-Sanjuán
DNA in living beings is constantly damaged by exogenous and endogenous agents. However, in some cases, DNA photodamage can have interesting applications, as it happens in photodynamic therapy. In this work, the current knowledge on the photophysics of 4-thiouracil has been extended by further quantum-chemistry studies to improve the agreement between theory and experiments, to better understand the
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Adaptive Force Field Parameter Optimization for Expanding Reaction Simulations within Wide-Ranged Temperature J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-19 Qingfu Huang, Guixiang Li, Junjie Wang, Bo Niu, Fang Fang, Dongliang Quan, Donghui Long, Yayun Zhang
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Mechanistic Insights into the Proton Transfer and Substitution Dynamics of N-Atom Center Reactions: A Study of CH3O– with NH2Cl J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-19 Xu Liu, Huining Feng, Rui Li, Qiuju Zhang, Yang Wu, Boxue Pang
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Zero-Field Splitting Tensor of the Triplet Excited States of Aromatic Molecules: A Valence Full-π Complete Active Space Self-Consistent Field Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-19 Katsuki Miyokawa, Yuki Kurashige
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Non-IRC Mechanism of Bimolecular Reactions with Submerged Barriers: A Case Study of Si+ + H2O Reaction J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-18 Ruilin Li, Tengyu Gao, Ping Zhang, Anyang Li
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Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-15 Can Liao, Chad E. Hoyer, Rahoul Banerjee Ghosh, Andrew J. Jenkins, Stefan Knecht, Michael J. Frisch, Xiaosong Li
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Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-15 Andrei Zviagin, Oleg V. Boyarkin
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Rovibrational Energies of 13C16O2 Determined with Kilohertz Accuracy J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-15 Zi-Tan Zhang, Fang-Hui Cao, Shan Jiang, An-Wen Liu, Yan Tan, Y. R. Sun, Shui-Ming Hu
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Theoretical Study on the Regioselectivity of Leapfrog B18 and B30 Boron Sheets in Electrophilic and Nucleophilic Reactions Using DFT-Based Reactivity Indices J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Jules Tshishimbi Muya, Paul Geerlings
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Ultrafast Computational Screening of Molecules with Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople Semiempirical Quantum Chemistry Method J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
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Leveraging Machine Learning To Predict the Atmospheric Lifetime and the Global Warming Potential of SF6 Replacement Gases J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Guobin Zhao, Haewon Kim, Changwon Yang, Yongchul G. Chung
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Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Xingyu Yang, Haitao Ma, Qing Lu, Wensheng Bian
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Shapeshifting Nucleophile Singly Hydrated Hydroperoxide Anion Leads to the Occurrence of the Thermodynamically Unfavored SN2 Product J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Xiangyu Wu, Chongyang Zhao, Shaowen Zhang, Jing Xie
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A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Daniel Sethio, Emily Azzopardi, Ignacio Fdez. Galván, Roland Lindh
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Dependence of Uranium Oxide Polymorphism on Plasma Synthesis Conditions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Emily N. Weerakkody, Batikan Koroglu, Zurong Dai, Kate E. Rodriguez, Enrica Balboni
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Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Leonardo Barneschi, Leonardo Rotondi, Daniele Padula
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Many-Body-Expansion Based on Variational Quantum Eigensolver and Deflation for Dynamical Correlation J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Enhua Xu, Yuma Shimomoto, Seiichiro L. Ten-no, Takashi Tsuchimochi
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Consecutive Reduction of Five Carbon Dioxide Molecules by Gas-Phase Niobium Carbide Cluster Anions Nb3C4–: Unusual Mechanism for Enhanced Reactivity by the Carbon Ligands J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Yi-Heng Zhang, Jia-Bi Ma
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Strengthening of Noncovalent Bonds Caused by Internal Deformations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-14 Steve Scheiner
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Theoretical Investigation of Bimolecular Carbon Chain Growth Reactions in the Interstellar Media J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Anitta Regina, Manikandan Paranjothy
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Supercollisions of NaCl + NaCl on an Accurate Full-Dimensional Potential Energy Surface J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Tianze Peng, Yuyao Bai, Jianjun Qi, Yan-Lin Fu, Yong-Chang Han, Bina Fu, Dong H. Zhang
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Predicting Rate Constants of Alkane Cracking Reactions Using Machine Learning J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Yu Zhang, Min Xia, Hongwei Song, Minghui Yang
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Kinetic Modeling Analysis of Ar Addition to Atmospheric Pressure N2–H2 Plasma for Plasma-Assisted Catalytic Synthesis of NH3 J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Zihan Lin, Shota Abe, Zhe Chen, Surabhi Jaiswal, Bruce E. Koel
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Transferability of Machine Learning Models for Predicting Raman Spectra J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-13 Mandi Fang, Shi Tang, Zheyong Fan, Yao Shi, Nan Xu, Yi He
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Rational Design of Reliable Computational Protocols for Predicting Dielectric Constants of Gaseous Molecules J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Chae Young Go, Ki Chul Kim
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Size Isn’t Everything: Geometric Tuning in Polycyclic Aromatic Hydrocarbons and Its Implications for Carbon Nanodots J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 James M. Scott, Stephen G. Dale, James McBroom, Tim Gould, Qin Li
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High-Harmonic Generation Spectroscopy of Gas-Phase Bromoform J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Chiara Morassut, Arun Ravindran, Alessandra Ciavardini, Eleonora Luppi, Giovanni De Ninno, Emanuele Coccia
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Infrared Photodissociation Spectroscopy of Mass-Selected Dinuclear Transition Metal Boride Carbonyl Cluster Cations J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Jin Hu, Ke Xin, Xuan Lin, Xiaopeng Xing, Xuefeng Wang
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Comprehensive Analysis of Methyl-β-D-ribofuranoside: A Multifaceted Spectroscopic and Theoretical Approach J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Matei Pascariu, Leonardo Bernasconi, Matthew Krzystyniak, James Taylor, Svemir Rudić
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NaCl, MgCl2, and AlCl3 Surface Coverages on Fused Silica and Adsorption Free Energies at pH 4 from Nonlinear Optics J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-12 Alyssa L. Olson, Amani O. Alghamdi, Franz M. Geiger
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Theoretical Insights into the Gas-Phase Oxidation of 3-Methyl-2-butene-1-thiol by the OH Radical: Thermochemical and Kinetic Analysis J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-11 Parandaman Arathala, Rabi A. Musah
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Performance of EOM-CCSD(T)(a)*-Based Quartic Force Fields in Computing Fundamental, Anharmonic Vibrational Frequencies of Molecular Electronically Excited States with Application to the Ã1A″ State of :CCH2 (Vinylidene) J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-11 Alexandria G. Watrous, Megan C. Davis, Ryan C. Fortenberry
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Photophysical Properties of (E)-1-(4-(Diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide Compound and Its Triple Fluorescence Emission Mechanism: A Theoretical Perspective J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-11 Yuhang Sun, Hongyan Mu, Yang Wang, Jiaan Gao, Yifu Zhang, Hui Li, Jixing Cai
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50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Joan-Emma Shea, T. Daniel Crawford, Barbara Kirchner, Gregory V. Hartland, William Aumiller
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Activation of Small Molecules by Modified Dodecaborate Anions J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Mehmet Emin Kilic, Puru Jena
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A Charge–Charge Flux–Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Paulo Eduardo Cavalcanti Martins Filho, Roberto Luiz Andrade Haiduke
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Theoretical Study on Ethylamine Dissociation Reactions Using VRC-VTST and SS-QRRK Methods J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Z. P. Zhang, S. H. Wang, Y. L. Shang, J. H. Liu, S. N. Luo
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Implementation and First Evaluation of Strong-Correlation-Corrected Local Hybrid Functionals for the Calculation of NMR Shieldings and Shifts J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Caspar Jonas Schattenberg, Martin Kaupp
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The Quenching Mechanism and Suppressing Method of Single-Photon Emitters from Point Defects in GaN J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-08 Junxiao Yuan, Yidong Hou, Feiliang Chen, Qian Li
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Mechanism of the Sharpless Epoxidation Reaction: A DFT Study J. Phys. Chem. A (IF 2.9) Pub Date : 2024-03-07 Robert D. Bach, H. Bernhard Schlegel