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