Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.125, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (50 articles)

1 - 2	Celebrating the 125th Anniversary of The Journal of Physical Chemistry Shea JE, Crawford TD, Zanni MT, Hartland GV
3 - 12	Predicting Absorption and Emission Maxima of Polycyclic Aromatic Azaborines: Reliable Transition Energies and Character Lamb RW, Schrock AK, Huggins MT, Webster CE
13 - 24	Structure-Photochemical Function Relationships in the Photobasicity of Aromatic Heterocycles Containing Multiple Ring Nitrogen Atoms Alamudun SF, Tanovitz K, Espinosa L, Fajardo A, Galvan J, Petit AS
25 - 33	Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction Nicholson MIG, Bueno PR, Feliciano GT
34 - 42	The Fundamental and Underrated Role of the Base Electrolyte in the Polymerization Mechanism. The Resorcinol Case Study Bonechi M, Innocenti M, Vanossi D, Fontanesi C
43 - 49	Reliable Predictions of Benzophenone Singlet-Triplet Transition Rates: A Second-Order Cumulant Approach Velardo A, Landi A, Borrelli R, Peluso A
50 - 56	Determination of Crystal-Field Splitting Induced by Thermal Oxidation of Titanium Wojtaszek K, Blachucki W, Tyrala K, Nowakowski M, Zajac M, Stepien J, Jagodzinski P, Banas D, Stanczyk W, Czapla-Masztafiak J, Kwiatek WM, Szlachetko J, Wach A
57 - 64	Hydroxyl Group-Directed Solvation of Excited-State Intramolecular Proton Transfer Probes in Water: A Demonstration from the Fluorescence Anisotropy of Hydroxyflavones Das S, Mukherjee S, Chakrabarty S, Chattopadhyay N
65 - 73	On the Accuracy of the Direct Method to Calculate pK(a) from Electronic Structure Calculations Dutra FR, Silva CD, Custodio R
74 - 87	Electron-Beam-Induced Molecular Plasmon Excitation and Energy Transfer in Silver Molecular Nanowires Yu T, Lingerfelt D, Jakowski J, Jabed MA, Ganesh P, Sumpter BG
88 - 98	Photosynthesis of a Photocatalyst: Single Atom Platinum Captured and Stabilized by an Iron(III) Engineered Defect Anderson NJ, Xu TZ, Ouyang MY, Bisson PJ, Davies RG, Marmolejos JM, Shultz MJ
99 - 105	Molecular Structure-Optical Property Relationship of Salicylidene Derivatives: A Study on the First-Order Hyperpolarizability Vivas MG, Barboza CA, Germino JC, Fonseca RD, Silva DL, Vazquez PAM, Atvars TDZ, Mendonca CR, De Boni L
106 - 114	TD-DFT Studies on sp- and sp(2)-Hybridized Single Vacancy-Defected [60]Fullerene: Electronic Excitation and Nonlinear Optical Properties of C59 [9-4] and C59 [8-5] Isomers Omri N, Bu YX
115 - 125	Assessing the Performance of DFT Functionals for Excited-State Properties of Pyridine-Thiophene Oligomers Mahato B, Panda AN
126 - 138	Gas-Phase Formation of C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X-2 Pi) with 1,2-Butadiene (CH3CHCCH2; X(1)A ') He C, Nikolayev AA, Zhao L, Thomas AM, Doddipatla S, Galimova GR, Azyazov VN, Mebel AM, Kaiser RI
139 - 145	Mossbauer, Nuclear Forward Scattering, and Raman Spectroscopic Approaches in the Investigation of Bioinduced Transformations of Mixed-Valence Antimony Oxide Chistyakova N, Antonova A, Elizarov I, Fabritchnyi P, Afanasov M, Korolenko M, Gracheva M, Pchelina D, Sergueev I, Leupold O, Steinbrugge R, Gavrilov S, Kublanov I, Rusakov V
146 - 153	Absence of HOMO/LUMO Transition in Charge-Transfer Complexes of Thienoacenes Kato Y, Matsumoto H, Mori T
154 - 164	Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms Maldonado AM, Hagiwara S, Choi TH, Eckert F, Schwarz K, Sundararaman R, Otani M, Keith JA
165 - 174	Position of the Benzene Ring Substituent Regulates the Excited-State Deactivation Process of the Benzyluracil Systems Zhao L, Zheng HX, Zhan KY, Guo YH, Liu B, Xu GY
175 - 186	Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design Ma YY, Zhang K, Zhang YC, Song YZ, Lin LL, Wang CK, Fan JZ
187 - 197	On the Electronic Structure Origin of Mechanochemically Induced Selectivity in Acid-Catalyzed Chitin Hydrolysis De Chavez D, Kobayashi H, Fukuoka A, Hasegawa J
198 - 208	Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches de Souza GLC, Peterson KA
209 - 217	Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes da Rosa PPF, Miyazaki S, Sakamoto H, Kitagawa Y, Miyata K, Akama T, Kobayashi M, Fushimi K, Onda K, Taketsugu T, Hasegawa Y
218 - 229	Lactic Acid Spectroscopy: Intra- and Intermolecular Interactions Frandsen BN, Deal AM, Lane JR, Vaida V
230 - 234	The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule Pino-Rios R, Sola M
235 - 242	Quantum Dynamics Studies of the Significant Intramolecular Isotope Effects on the Nonadiabatic Be+(P-2) + HD -> BeH+/BeD+ + D/H Reaction Yang ZJ, Mao Y, Chen MD
243 - 250	Magnetic Circular Dichroism of Naphthalene Derivatives: A Coupled Cluster Singles and Approximate Doubles and Time-Dependent Density Functional Theory Study Ghidinelli S, Longhi G, Abbate S, Hattig C, Coriani S
251 - 257	Triangular Cd(II)-Sm(III) Schiff Base Complex with Dual Visible and Near-Infrared Luminescent Responses to Nitro Explosives Niu MY, Yang XP, Ma YN, Shi DL, Schipper D
258 - 271	Th2O-, Th2Au-, and Th2AuO1,2- Anions: Photoelectron Spectroscopic and Computational Characterization of Energetics and Bonding Zhu ZG, Marshall M, Harris RM, Bowen KH, Vasiliu M, Dixon DA
272 - 278	Steric Manipulation as a Mechanism for Tuning the Reduction and Oxidation Potentials of Phenothiazines Elliott CF, Fraser KE, Odom SA, Risko C
279 - 290	Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process Gorantla KR, Mallik BS
291 - 301	Revisiting the Bonding Scenario of Two Donor Ligand Stabilized C-2 Species Gorantla SMNVT, Pan S, Mondal KC, Frenking G
302 - 307	Anion Photoelectron Spectroscopy and Theoretical Studies of Al4C6-/0: Global Minimum Triangle-Shaped Structures and Hexacoordinated Aluminum Zhang CJ, Xu HG, Xu XL, Zheng WJ
308 - 316	Competition between a Tetrel and Halogen Bond to a Common Lewis Acid Scheiner S
317 - 326	Diradical Interactions in Ring-Open Isoxazole Wallace AA, Dauletyarov Y, Sanov A
327 - 337	Anomeric Effect in Five-Membered Ring Molecules: Comparison of Theoretical Computations and Experimental Spectroscopic Results Ocola EJ, Laane J
338 - 348	The Elusive Noncanonical Isomers of Ionized 9-Methyladenine and 2 '-Deoxyadenosine Huang SR, Novakova G, Marek A, Turecek F
349 - 355	Quantum Dynamics of Rotational Energy Transfer Processes for N-2- HF and N-2-DF Systems Liu Q, Yang DZ, Xie DQ
356 - 365	First-Principles Study of Intrinsic Point Defects and Optical Properties of SmNiO3 Cui YY, Ren JS, Yang G, Gao YF
366 - 375	DFT Investigation of the eta(6) reversible arrow eta(6)-Inter-ring Haptotropic Rearrangement of the Group 8 Metals Complexes [(graphene)MCp](+) (M = Fe, Ru, Os) Gloriozov IP, Dem'yanov PI, Zhulyaev NS, Nechaev MS, Oprunenko YF, Gam F, Saillard JY, Kuznetsov AE
376 - 386	Polymerization Mechanism of Nitrogen-Containing Heteroaromatic Compound Under High-Pressure and High-Temperature Conditions Shinozaki A, Mimura K, Nishida T, Cody GD
387 - 393	CH3O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water Sameera WMC, Senevirathne B, Andersson S, Al-Lbadi M, Hidaka H, Kouchi A, Nyman G, Watanabe N
394 - 405	Optical Interrogation of Single Levitated Droplets in a Linear Quadrupole Trap by Cavity Ring-Down Spectroscopy Valenzuela A, Chu FH, Haddrell AE, Cotterell MI, Walker JS, Orr-Ewing AJ, Reid JP
406 - 410	Criegee Intermediates in Autoxidation Reactions: Mechanistic Considerations Wagner JP
411 - 422	Experimental and Theoretical Study of the OH-Initiated Degradation of Piperazine under Simulated Atmospheric Conditions Tan W, Zhu L, Mikoviny T, Nielsen CJ, Wisthaler A, D'Anna B, Antonsen S, Stenstrom Y, Farren NJ, Hamilton JF, Boustead GA, Brennan AD, Ingham T, Heard DE
423 - 434	Low-Temperature Hypergolic Ignition of 1-Octene with Low Ignition Delay Time Sheng HQ, Huang XB, Chen ZJ, Zhao ZC, Liu H
435 - 450	Lattice Thermal Conductivity Prediction Using Symbolic Regression and Machine Learning Loftis C, Yuan KP, Zhao Y, Hu M, Hu JJ
451 - 458	Angular Goos-Flanchen Shift Sensor Using a Gold Film Enhanced by Surface Plasmon Resonance Olaya CM, Hayazawa N, Hermosa N, Tanaka T
459 - 475	Robust All-Electron Optimization in Orbital-Free Density-Functional Theory Using the Trust-Region Image Method Ryley MS, Withnall M, Irons TJP, Helgaker T, Teale AM
476 - 491	Moving Boundary Truncated Grid Method: Application to the Time Evolution of Distribution Functions in Phase Space Lee TY, Lu CY, Chou CC