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(2023, January) The Journal of Physical Chemistry A Vol. 127 (1) American Chemical Society (ACS)

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Reference TypeJournal (issue)
JournalThe Journal of Physical Chemistry AISSN1089-5639
Year2023 (January)Volume127
Issue1   >
PublisherAmerican Chemical Society (ACS)
Mindat Ref. ID15677968Long-form Identifiermindat:1:5:15677968:7
GUID0
Full Reference(2023, January) The Journal of Physical Chemistry A Vol. 127 (1) American Chemical Society (ACS)
Plain Text(2023, January) The Journal of Physical Chemistry A Vol. 127 (1) American Chemical Society (ACS)
In(2023) The Journal of Physical Chemistry A Vol. 127. American Chemical Society (ACS)

Contains

(2023) Issue Editorial Masthead. The Journal of Physical Chemistry A, 127 (1) doi:10.1021/jxv127i001_1646823
(2023) Issue Publication Information. The Journal of Physical Chemistry A, 127 (1) doi:10.1021/jxv127i001_1646822
Shea, Joan-Emma, Crawford, T. Daniel, Zanni, Martin T., Hartland, Gregory V., Aumiller, William (2023) A Review of 2022 and a Look at 2023. The Journal of Physical Chemistry A, 127 (1) 1-2 doi:10.1021/acs.jpca.2c08409
Aikens, Christine M., Jarrold, Caroline Chick (2023) Virtual Issue on Experiment–Theory Synergies in the Study of Metal and Metal-Containing Clusters. The Journal of Physical Chemistry A, 127 (1) 3-5 doi:10.1021/acs.jpca.2c08524
AbouYoussef, Mohamed L., El-Kemary, Maged, Dovesi, Roberto, El-Kelany, Khaled E. (2023) Geometrical Stability and Nonlinear Optical Properties of Crystallogen and Pnictogen Fullerene Analogues. The Journal of Physical Chemistry A, 127 (1) 6-17 doi:10.1021/acs.jpca.2c04677
Elkamshishy, Ahmed A., Greene, Chris H. (2023) Triatomic Photoassociation in an Ultracold Atom–Molecule Collision. The Journal of Physical Chemistry A, 127 (1) 18-28 doi:10.1021/acs.jpca.2c04727
El-Hendawy, Morad M., Desoky, Ibtesam M., Mohamed, Mahmoud M. A., Curran, Henry J. (2023) Pyridinium-Inspired Organocatalysts for Carbon Dioxide Fixation: A Density Functional Theory Inspection. The Journal of Physical Chemistry A, 127 (1) 29-37 doi:10.1021/acs.jpca.2c05931
Ward, Alain F. M., Reber, Arthur C., Khanna, Shiv N. (2023) Periodic Trends in the Infrared and Optical Absorption Spectra of Metal Chalcogenide Clusters. The Journal of Physical Chemistry A, 127 (1) 38-45 doi:10.1021/acs.jpca.2c05955
Casetti, Vincent T., MacLean, James, Ayoub, Adam D., Fredericks, Rain J., Adamski, Jacob A., Rusakov, Alexander A. (2023) Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine’s Small Molecules. The Journal of Physical Chemistry A, 127 (1) 46-56 doi:10.1021/acs.jpca.2c06039
Lawson, Katherine E., Evans, Megan N., Dekle, Joseph K., Adamczyk, Andrew J. (2023) Computing the Differences between Asn-X and Gln-X Deamidation and Their Impact on Pharmaceutical and Physiological Proteins: A Theoretical Investigation Using Model Dipeptides. The Journal of Physical Chemistry A, 127 (1) 57-70 doi:10.1021/acs.jpca.2c06511
Martinez, Aaron C., Tye, Oliver J., Frazier, Caelan M., Bartz, Jeffrey A. (2023) Vector Correlations in the 225 nm Photodissociation of Co(CO)3NO. The Journal of Physical Chemistry A, 127 (1) 71-77 doi:10.1021/acs.jpca.2c06549
Srikanth, Korutla, Kumar, Abhishek, Tammineni, Rajagopala Rao (2023) Unraveling the Photoelectron Spectrum of 1-Phospha-2,3,4-triazolate Anion, HCPN3–, A Theoretical Approach. The Journal of Physical Chemistry A, 127 (1) 78-91 doi:10.1021/acs.jpca.2c06701
Caballo, Ana, Huits, Anders J. T. M., Parker, David H., Horke, Daniel A. (2023) Disentangling Multiphoton Ionization and Dissociation Channels in Molecular Oxygen Using Photoelectron–Photoion Coincidence Imaging. The Journal of Physical Chemistry A, 127 (1) 92-98 doi:10.1021/acs.jpca.2c06707
Chakkamalayath, Jishnudas, Szabó, Gábor, DuBose, Jeffrey T., Kamat, Prashant V. (2023) Excited State and Transient Chemistry of a Perylene Derivative (DBP) An Untold Story. The Journal of Physical Chemistry A, 127 (1) 99-106 doi:10.1021/acs.jpca.2c06904
North, Sasha C., Almeida, Nuno M. S., Melin, Timothé R. L., Wilson, Angela K. (2023) Multireference Wavefunction-Based Investigation of the Ground and Excited States of LrF and LrO. The Journal of Physical Chemistry A, 127 (1) 107-121 doi:10.1021/acs.jpca.2c06968
Pedersen, Jacob, Mikkelsen, Kurt V. (2023) A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity. The Journal of Physical Chemistry A, 127 (1) 122-130 doi:10.1021/acs.jpca.2c07059
Helal, Wissam (2023) Double Hybrid Density Functionals for the Electronic Excitation Energies of Linear Cyanines. The Journal of Physical Chemistry A, 127 (1) 131-141 doi:10.1021/acs.jpca.2c07192
Fingerhut, Jan, Lecroart, Loïc, Borodin, Dmitriy, Schwarzer, Michael, Hörandl, Stefan, Kandratsenka, Alexander, Auerbach, Daniel J., Wodtke, Alec M., Kitsopoulos, Theofanis N. (2023) Binding Energy and Diffusion Barrier of Formic Acid on Pd(111) The Journal of Physical Chemistry A, 127 (1) 142-152 doi:10.1021/acs.jpca.2c07414
Kayanuma, Megumi (2023) Theoretical Study of Atom-Transfer Radical Addition Reactions between Perfluoroalkyl Iodides and Styrene Using a Copper Photoredox Catalyst. The Journal of Physical Chemistry A, 127 (1) 153-159 doi:10.1021/acs.jpca.2c07519
Gorantla, Koteswara Rao, Mallik, Bhabani S. (2023) Three-Electron Two-Centered Bond and Single-Electron Transfer Mechanism of Water Splitting via a Copper–Bipyridine Complex. The Journal of Physical Chemistry A, 127 (1) 160-168 doi:10.1021/acs.jpca.2c07630
Ghiassee, Maryam, Christensen, Elizabeth G., Fenn, Talley, Armentrout, P. B. (2023) Guided Ion Beam Studies of the Dy + O → DyO+ + e– Chemi-ionization Reaction Thermochemistry and Dysprosium Oxide, Carbide, Sulfide, Dioxide, and Sulfoxide Cation Bond Energies. The Journal of Physical Chemistry A, 127 (1) 169-180 doi:10.1021/acs.jpca.2c07638
Workman, Kie T., Firth, Rebecca A., Gichuhi, Wilson K. (2023) From Benzonitrile to Dicyanobenzenes: The Effect of an Additional CN Group on the Thermochemistry and Negative Ion Photoelectron Spectra of Dicyanobenzene Radical Anions. The Journal of Physical Chemistry A, 127 (1) 181-194 doi:10.1021/acs.jpca.2c07655
Liu, Lu, Yang, Dongzheng, Guo, Hua, Xie, Daiqian (2023) Full-Dimensional Quantum Dynamics Studies of Ro-vibrationally Inelastic Scattering of H2O with Ar: A Benchmark Test of the Rigid-Rotor Approximation. The Journal of Physical Chemistry A, 127 (1) 195-202 doi:10.1021/acs.jpca.2c07746
Wang, Guanghan, Liu, Tianlin, Zou, Meijun, Sojdak, Christopher A., Kozlowski, Marisa C., Karsili, Tolga N. V., Lester, Marsha I. (2023) Electronic Spectroscopy and Dissociation Dynamics of Vinyl-Substituted Criegee Intermediates: 2-Butenal Oxide and Comparison with Methyl Vinyl Ketone Oxide and Methacrolein Oxide Isomers. The Journal of Physical Chemistry A, 127 (1) 203-215 doi:10.1021/acs.jpca.2c08025
Mandal, Bikash, Dunietz, Barry D. (2023) Effects of Solvent Dielectric on Thermally Activated Delayed Fluorescence: A Predictive Computational Polarization Consistent Approach. The Journal of Physical Chemistry A, 127 (1) 216-223 doi:10.1021/acs.jpca.2c08154
Carpenter, Barry K. (2023) Prediction of Kinetic Product Ratios: Investigation of a Dynamically Controlled Case. The Journal of Physical Chemistry A, 127 (1) 224-239 doi:10.1021/acs.jpca.2c08301
Mason, Marcos M., Wachs, Israel E., Dixon, David A. (2023) Assignment of Vibrational Bands of Critical Surface Species Containing Nitrogen in the Selective Catalytic Reduction of NO by NH3. The Journal of Physical Chemistry A, 127 (1) 240-249 doi:10.1021/acs.jpca.2c08580
Wang, Longqian, Li, Kejian, Liu, Yangyang, Gong, Kedong, Liu, Juan, Ao, Jianpeng, Ge, Qiuyue, Wang, Wei, Ji, Minbiao, Zhang, Liwu (2023) Significantly Accelerated Hydroxyl Radical Generation by Fe(III)–Oxalate Photochemistry in Aerosol Droplets. The Journal of Physical Chemistry A, 127 (1) 250-260 doi:10.1021/acs.jpca.2c05919
Altin, Margherita, Vialetto, Luca, Longo, Savino, Viegas, Pedro, Diomede, Paola (2023) A Modified Fokker–Planck Approach for a Complete Description of Vibrational Kinetics in a N2 Plasma Chemistry Model. The Journal of Physical Chemistry A, 127 (1) 261-275 doi:10.1021/acs.jpca.2c06042
Gleason, Kevin, Gomez, Alessandro (2023) Detailed Study of the Formation of Soot Precursors and Soot in Highly Controlled Ethylene(/Toluene) Counterflow Diffusion Flames. The Journal of Physical Chemistry A, 127 (1) 276-285 doi:10.1021/acs.jpca.2c06538
Hellmuth, Maximilian, Chen, Bingjie, Bariki, Chaimae, Cai, Liming, Cameron, Florence, Wildenberg, Alina, Huang, Can, Faller, Sebastian, Ren, Yihua, Beeckmann, Joachim, Leonhard, Kai, Heufer, Karl Alexander, Hansen, Nils, Pitsch, Heinz (2023) A Comparative Study on the Combustion Chemistry of Two Bio-hybrid Fuels: 1,3-Dioxane and 1,3-Dioxolane. The Journal of Physical Chemistry A, 127 (1) 286-299 doi:10.1021/acs.jpca.2c06576
Cho, Jaeyoung, Mulvihill, Clayton R., Klippenstein, Stephen J., Sivaramakrishnan, Raghu (2023) Bimolecular Peroxy Radical (RO2) Reactions and Their Relevance in Radical Initiated Oxidation of Hydrocarbons. The Journal of Physical Chemistry A, 127 (1) 300-315 doi:10.1021/acs.jpca.2c06960
Arumugam, Vinoth Kumar, Mantzaras, John (2023) Heterogeneous and Combined Heterogeneous/Homogeneous Combustion Modeling of SOFC Off-Gases. The Journal of Physical Chemistry A, 127 (1) 316-328 doi:10.1021/acs.jpca.2c07049
Cheng, Xue, Wang, Ju, Li, Qi, Duan, Yiqun, Chen, Yan, Teng, Junlin, Chu, Saisai, Yang, Hong, Wang, Shufeng, Gong, Qihuang (2023) Enhancing Weak-Signal Extraction for Single-Molecule Localization Microscopy. The Journal of Physical Chemistry A, 127 (1) 329-338 doi:10.1021/acs.jpca.2c05164
Huang, Cancan, Rubenstein, Brenda M. (2023) Machine Learning Diffusion Monte Carlo Forces. The Journal of Physical Chemistry A, 127 (1) 339-355 doi:10.1021/acs.jpca.2c05904
Luu, Du, Patkowski, Konrad (2023) Overcoming Artificial Multipoles in Intramolecular Symmetry-Adapted Perturbation Theory. The Journal of Physical Chemistry A, 127 (1) 356-377 doi:10.1021/acs.jpca.2c06465
Ma, Qingyuan, Minoshima, Ken, Shoji, Satoru (2023) Capillary Tube Surface-Enhanced Raman Scattering Substrate and High-Sensitivity Molecule Detection. The Journal of Physical Chemistry A, 127 (1) 378-383 doi:10.1021/acs.jpca.2c07289
Perdew, John P., Chowdhury, Shah Tanvir ur Rahman, Shahi, Chandra, Kaplan, Aaron D., Song, Duo, Bylaska, Eric J. (2023) Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer. The Journal of Physical Chemistry A, 127 (1) 384-389 doi:10.1021/acs.jpca.2c07590
Zhou, Yong, Zhu, Jiahui, Xi, Jin, Li, Kuanguo, Huang, Wanxia (2023) Quantitative Insights into a Plasmonic Ruler Equation from the Perspective of Enhanced Near Field. The Journal of Physical Chemistry A, 127 (1) 390-399 doi:10.1021/acs.jpca.2c07702
Dang, Duy-Khoi, Kammeraad, Joshua A., Zimmerman, Paul M. (2023) Advances in Parallel Heat Bath Configuration Interaction. The Journal of Physical Chemistry A, 127 (1) 400-411 doi:10.1021/acs.jpca.2c07949
Nikitin, Timur, Lopes, Susy, Fausto, Rui (2023) Correction to “Matrix Isolation Study of Fumaric and Maleic Acids in Solid Nitrogen”. The Journal of Physical Chemistry A, 127 (1) 412-414 doi:10.1021/acs.jpca.2c08698

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