Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.123, No.17 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (31 articles)

3615 - 3633	Tribute to William P. Reinhardt Martens CC, Masiello DJ
3634 - 3646	Influence of the Ether Functional Group on Ketohydroperoxide Formation in Cyclic Hydrocarbons: Tetrahydropyran and Cyclohexane Davis JC, Koritzke AL, Caravan RL, Antonov IO, Christianson MG, Doner AC, Osborn DL, Sheps L, Taatjes CA, Rotavera B
3647 - 3654	Quantum Suppression of Intramolecular Deuterium Kinetic Isotope Effects in a Pericyclic Hydrogen Transfer Reaction Li X, York DM, Meyer MP
3655 - 3671	Temperature Dependence Study of the Kinetics and Product Yields of the HO2 + CH3C(O)O-2 Reaction by Direct Detection of OH and HO2 Radicals Using 2f-IR Wavelength Modulation Spectroscopy Hui AO, Fradet M, Okumura M, Sander SP
3672 - 3677	Roaming Dynamics in the Photodissociation of Formic Acid at 230 nm Ma YJ, Liu JX, Li FF, Wang FY, Kitsopoulos TN
3678 - 3684	Role of the Pyridinyl Radical in the Light-Driven Reduction of Carbon Dioxide: A First-Principles Study Ehrmaier J, Sobolewski AL, Domcke W
3685 - 3696	L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations Macaluso V, Scuderi D, Crestoni ME, Fornarini S, Corinti D, Dalloz E, Martinez-Nunez E, Hase WL, Spezia R
3697 - 3702	Total Absorption Cross Section for UV Excitation of Sulfur Monoxide Sarka K, Nanbu S
3703 - 3708	Structures and Infrared Spectra of [M(CO2)(7)](+) (M = V, Cr, and Mn) Complexes Yang D, Kong XT, Zheng HJ, Su MZ, Zhao Z, Xie H, Fan HJ, Zhang WQ, Jiang L
3709 - 3717	Matrix Isolation ESR and Theoretical Study of ZnN Hearne TS, Yates SA, Wild DA, McKinley AJ
3718 - 3727	Effect of Degree of Silicification on Silica/Silicic Acid Binding Cd(II) and Its Mechanism Zheng JW, Chen Q, Xu JC, Wen LY, Li FB, Zhang LJ
3728 - 3734	Drastic Change in Electronic Transition upon Hydrogen Bond Network Switching in 3-Aminopyridine-(H2O)(n) Clusters Yamada Y, Goto Y, Higuchi S, Nibu Y
3735 - 3742	Quantum Chemical Modeling of the Structure and H Bonding in Triethanolammonium-Based Protic Ionic Liquids with Sulfonic Acids Fedorova IV, Safonova LP
3743 - 3760	Matrix Infrared Spectra and Electronic Structure Calculations of Linear Alkaline Earth Metal Di-isocyanides CNMNC, Ionic (NC)M(NC) Bowties, and Ionic (MNC)(2) Rings Andrews L, Cho HG, Yu WJ, Wang XF
3761 - 3781	Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange-Correlation Functionals: The MOBH35 Benchmark Database Iron MA, Janes T
3782 - 3792	Infrared Spectrum of Fulvenallene and Fulvenallenyl in Helium Droplets Brown AR, Brice JT, Franke PR, Douberly GE
3793 - 3801	Spectroscopic Characterization of Nicotinoyl and Isonicotinoyl Nitrenes and the Photointerconversion of 4-Pyridylnitrene with Diazacycloheptatetraene Liu Q, Qin YY, Lu Y, Wentrup C, Zeng XQ
3802 - 3808	Fast Quantum Chemical Simulations of Infrared Spectra of Organic Compounds with the B97-3c Composite Method Katsyuba SA, Zvereva EE, Grimme S
3809 - 3817	Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set Wang T, Zhou XJ, Wang F
3818 - 3830	Photochemistry of XCH2CN (X = -Cl, -SH) in Argon Matrices Zapala J, Custer T, Guillemin JC, Gronowski M
3831 - 3839	Conformational Isomerizations by Rotation around C-C or C-N Bonds: A Comparative Study on Matrix-Isolated Glycolamide and N-Hydroxyurea Excited with Near-IR Laser Light Lapinski L, Reva I, Rostkowska H, Jesus AJL, Pinto SMV, Fausto R, Nowak MJ
3840 - 3850	Exploring Free Energy Profiles of Uracil and Cytosine Reactions with Formaldehyde Kua J
3851 - 3862	C-H center dot center dot center dot O Hydrogen Bond Anchored Water Bridge in 1,2,4,5-Tetracyanobenzene-Water Clusters Ghosh S, Wategaonkar S
3863 - 3875	Resonance Raman Characterization of Tetracene Monomer and Nanocrystals: Excited State Lattice Distortions With Implications For Efficient Singlet Fission Ellis SR, Dietze DR, Rangel T, Brown-Altvater F, Neaton JB, Mathies RA
3876 - 3886	Atmospheric Initial Nucleation Containing Carboxylic Acids Sheng X, Wang BJ, Song X, Ngwenya CA, Wang YY, Zhao HL
3887 - 3892	Using Ionic Liquids To Study the Migration of Semivolatile Organic Vapors in Smog Chamber Experiments Ye Q, Sullivan RC, Donahue NM
3893 - 3902	Markov Chain Monte Carlo Sampling for Target Analysis of Transient Absorption Spectra Ashner MN, Winslow SW, Swan JW, Tisdale WA
3903 - 3910	"Teamwork Makes the Dream Work": Tribal Competition Evolutionary Search as a Surrogate for Free-Energy-Based Structural Predictions Loeffler TD, Chan H, Gray S, Sankaranarayanan SKRS
3911 - 3921	Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo Mahajan A, Sharma S
3922 - 3927	Reexamination of NICS pi,zz: Height Dependence, Off-Center Values, and Integration Stanger A
3928 - 3934	Characterization of Intra/Extracellular Water States Probed by Ultrabroadband Multiplex Coherent Anti-Stokes Raman Scattering (CARS) Spectroscopic Imaging Nuriya M, Yoneyama H, Takahashi K, Leproux P, Couderc V, Yasui M, Kano H