Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.124, No.5 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (30 articles)

757 - 771	Nonadiabatic Molecular Dynamics at Metal Surfaces Dou WJ, Subotnik JE
772 - 780	Viewpoints on the 2019 Dynamics of Molecular Collisions Conference Amarasinghe C, Foley CD, Dias N, Perera CA
781 - 789	Accurate Potential Energy Surface for Quartet State HN2 and Interplay of N(S-4) plus NH(X-3 Sigma(-)) versus H + N-2(A(3)Sigma(+)(u)) Reactions Mota VC, Galvao BRL, Coura DVB, Varandas AJC
790 - 800	Gas-Phase Reaction Kinetics of Pyruvic Acid with OH Radicals: The Role of Tunneling, Complex Formation, and Conformational Structure Church JR, Vaida V, Skodje RT
801 - 809	Quantum Dynamics Study of the C(D-1) + HD Reaction on the (a)over-tilde(1)A ' and (b)over-tilde(1)A '' Potential Energy Surfaces Wu YN, Cao JW, Bian WS
810 - 816	Chemical Langevin Equation for Complex Reactions Li T
817 - 823	Designing High-Triplet-Yield Phenothiazine Donor-Acceptor Complexes for Photoredox Catalysis Sartor SM, Chrisman CH, Pearson RM, Miyake GM, Damrauer NH
824 - 835	Thermal Decomposition of Benzyl Radicals: Kinetics and Spectroscopy in a Shock Tube Matsugi A
836 - 848	Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities Gorantla KR, Mallik BS
849 - 857	Atom-Condensed Fukui Function in Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide Oller J, Saez DA, Vohringer-Martinez E
858 - 863	The Role of the Density Response Kernel in the Protonation Process Cedillo A
864 - 874	Thermal Decomposition and Hypergolic Reaction of a Dicyanoborohydride Ionic Liquid Thomas AE, Chambreau SD, Redeker ND, Esparza AA, Shafirovich E, Ribbeck T, Sprenger JAP, Finze M, Vaghjiani G
875 - 888	Quantum Mechanics/Molecular Mechanics Density Functional Theory Simulations of the Optical Properties Fingerprinting the Ligand-Binding of Pentameric Formyl Thiophene Acetic Acid in Annyloid-beta(1-42) Gustafsson C, Linares M, Norman P
889 - 897	Insights into the Luminescence Thermochromism of a Triarylboron Derivative: The Role of Intramolecular Group Interaction Xie HM, Li SJ, Zhang PY, Feng J, Li SY, Yang GQ
898 - 910	Bayesian Analysis of Theoretical Rotational Constants from Low-Cost Electronic Structure Methods Lee KLK, McCarthy M
911 - 923	Structure, Dynamics, and Photophysical Properties of a Series of [Pt(NH2R)(4)]-[PtX4] Complexes Djouama R, Reguig FH, Bounaceur B, Dauchez M, Krallafa AM
924 - 931	Thermodynamics and Kinetics of Gas-Phase CO Oxidation on the Scandium Monoxide Carbonyl Complexes Liu ZL, Hou LN, Li Y, Li G, Qin ZB, Wu HS, Jia JF, Xie H, Tang ZC
932 - 942	Accurate Calculations of OH-Stretching Intensities with a Reduced-Dimensional Local Mode Model Including Eckart Axis Embedding Vogt E, Valls PB, Kjaergaard HG
943 - 954	Rotatory Response of Molecular Electron Momentum Densities in Linear, Homogeneous Weak Electric Fields: A Topographical Analysis Paul M, Pathak RK, Pananghat B
955 - 965	Insight into the Expanded Mislinked Porphyrins with High Second Order Nonlinear Optical Response Li B, Sathishkumar P, Gu FL, Zhu CY
966 - 975	Relativistic DFT Calculations of (1)J(WH) and (1)J(WC) Provide Detailed Structural Insight of Cyclopentadienyl Binding in Cp2WH2 Mobley TA
976 - 986	Bridging the Physics and Chemistry of Graphene(s): From Huckel's Aromaticity to Dirac's Cones and Topological Insulators Zdetsis AD
987 - 1002	Theoretical Studies of SiC4H2 Isomers Delineate Three Low-Lying Silylidenes Are Missing in the Laboratory Job N, Karton A, Thirumoorthy K, Cooksy AL, Thimmakondu VS
1003 - 1010	Proton-Induced Charge Transfer on Imidazole and 2-Aminoimidazole. Role of the Substituent and Influence of Stepwise Hydration Kerkeni B, Bacchus-Montabonel MC
1011 - 1024	Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol Paoloni L, Mazzeo G, Longhi G, Abbate S, Fuse M, Bloino J, Barone V
1025 - 1037	Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory Lang L, Atanasov M, Neese F
1038 - 1046	Accelerating Variational Transition State Theory via Artificial Neural Networks Chen X, Goldsmith CF
1047 - 1052	Transient Absorption Microscopy of Layered Crystal AsSbS3 Wang PZ, He DW, He JQ, Fu JL, Liu SY, Han XX, Wang YS, Zhao H
1053 - 1061	Two-Dimensional Electronic Spectroscopy Using Rotating Optical Flats Tapping PC, Song Y, Kobayashi Y, Scholes GD, Kee TW
1062 - 1062	Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights (vol 123, pg 7057, 2019) Wappett DA, Goerigk L