Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.44 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (21 articles)

9113 - 9118	The Journal of Physical Chemistry A/B/C Virtual Special Issue on Machine Learning in Physical Chemistry Preface Ferguson AL, Hachmann J, Miller TF, Pfaendtner J
9119 - 9127	Theoretical Study of the Dynamics of the HBr+ + CO2 -> HOCO+ + Br Reaction Luo YH, Fujioka K, Shoji A, Hase WL, Weitzel KM, Sun R
9128 - 9132	Carbon Bond Breaking under Ar+-Ion Irradiation in Dependence on sp Hybridization: Car-Parrinello, Ehrenfest, and Classical Dynamics Study Buntov EA, Zatsepin AF
9133 - 9140	Multiscale Conformational Sampling Reveals Excited-State Locality in DNA Self-Repair Mechanism Piccinni V, Reiter S, Keefer D, de Vivie-Riedle R
9141 - 9155	Unsupervised Learning-Based Multiscale Model of Thermochemistry in 1,3,5-Trinitro-1,3,5-triazinane (RDX) Sakano MN, Hamed A, Kober EM, Grilli N, Hamilton BW, Islam MM, Koslowski M, Strachan A
9156 - 9165	Herzberg-Teller Effect on the Vibrationally Resolved Absorption Spectra of Single-Crystalline Pentacene at Finite Temperatures Qian YQ, Li X, Harutyunyan AR, Chen GG, Rao Y, Chen HN
9166 - 9176	Cation-pi Complexes of Silver Studied with Photodissociation and Velocity-Map Imaging Rittgers BM, Leicht D, Duncan MA
9177 - 9186	Classical Correlation Model of Resonance Raman Spectroscopy Gao Y, Aspnes DE, Franzen S
9187 - 9193	Tuning of Structure Evolution and Electronic Properties through Palladium-Doped Boron Clusters: PdB16 as a Motif for Boron-Based Nanotubes Sun WG, Kang DL, Chen BL, Kuang XY, Ding KW, Lu C
9194 - 9202	Site-Level Bioactivity of Small-Molecules from Deep-Learned Representations of Quantum Chemistry Sarullo K, Matlock MK, Swamidass SJ
9203 - 9221	Comprehensive Benchmark Results for the Accuracy of Basis Sets for Anharmonic Molecular Vibrations Mitra H, Roy TK
9222 - 9236	Reaction of NO2 with Groups IV and VI Transition Metal Oxide Clusters Lee ZR, Flores LA, Copeland WB, Murphy JG, Dixon DA
9237 - 9243	Understanding the Interplay between the Nonvalence and Valence States of the Uracil Anion upon Monohydration Anstoter CS, Matsika S
9244 - 9251	A Discrete Chloride Monohydrate: A Solid-State Structural and Spectroscopic Characterization Abdelbassit MS, Curnow OJ, Libowitzky E, Piltz RO, Polson MIJ
9252 - 9260	Understanding Covalent versus Spin-Orbit Coupling Contributions to Temperature-Dependent Electron Spin Relaxation in Cupric and Vanadyl Phthalocyanines Follmer AH, Ribson RD, Oyala PH, Chen GY, Hadt RG
9261 - 9271	Production of Long-Lived Benzene Dications from Electron Impact in the 20-2000 eV Energy Range Combined with the Search for Global Minimum Structures Wolff W, Perlin A, Oliveira RR, Fantuzzi F, Coutinho LH, Ribeiro FD, Hilgers G
9272 - 9287	Hydrolysis of Metal Dioxides Differentiates d-block from f-block Elements: Pa(V) as a 6d Transition Metal; Pr(V) as a 4f "Lanthanyl" Dau PD, Vasiliu M, Wilson RE, Dixon DA, Gibson JK
9288 - 9298	Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations Bononi FC, Chen ZK, Rocca D, Andreussi O, Hullar T, Anastasio C, Donadio D
9299 - 9313	Direct Grid-Based Nonadiabatic Dynamics on Machine-Learned Potential Energy Surfaces: Application to Spin-Forbidden Processes Richings GW, Habershon S
9314 - 9325	Multidimensional Tunneling Dynamics Employing Quantum-Trajectory Guided Adaptable Gaussian Bases Dutra M, Wickramasinghe S, Garashchuk S
9326 - 9331	Mixed Quantum-Classical Dynamics with Machine Learning-Based Potentials via Wigner Sampling Ardiansyah M, Brorsen KR