| 11115 - 11125 |
Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations
Qi TT, Bauschlicher CW, Lawson JW, Desai TG, Reed EJ |
| 11126 - 11135 |
Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 2. Elementary Reaction Paths
Bauschlicher CW, Qi TT, Reed EJ, Lenfant A, Lawson JW, Desai TG |
| 11136 - 11141 |
Stability of Flavin Semiquinones in the Gas Phase: The Electron Affinity, Proton Affinity, and Hydrogen Atom Affinity of Lunniflavin
Zhang TL, Papson K, Ochran R, Ridge DP |
| 11142 - 11154 |
Experimental and Theoretical Study of the Kinetics and Mechanism of the Reaction of OH Radicals with Dimethyl Ether
Carr SA, Still TJ, Blitz MA, Eskola AJ, Pilling MJ, Seakins PW, Shannon RJ, Wang B, Robertson SH |
| 11155 - 11166 |
Thermokinetic Origin of Luminescent Traveling Fronts in the H2O2-NaOH-SCN--Cu2+ Homogeneous Oscillator: Experiments and Model
Wisniewski A, Gorzkowski MT, Pekala K, Orlik M |
| 11167 - 11182 |
Speciation of the Products of and Establishing the Role of Water in the Reaction of TNT with Hydroxide and Amines: Structure, Kinetics, and Computational Results
Latendresse CA, Fernandes SC, You SM, Euler WB |
| 11183 - 11201 |
Sensitization of Visible and NIR Emitting Lanthanide(III) Ions in Noncentrosymmetric Complexes of Hexafluoroacetylacetone and Unsubstituted Monodentate Pyrazole
Ahmed Z, Iftikhar K |
| 11202 - 11209 |
Bond-Selective Dissociation of Polyatomic Cations in Mid-Infrared Strong Fields
Lee SK, Schlegel HB, Li W |
| 11210 - 11216 |
Femtosecond Photodetachment of Silver Anions
Liu BK, Long T, Wang YQ, Wang L |
| 11217 - 11224 |
Formation and Infrared Spectroscopic Characterization of Three Oxygen-Rich BiO4 Isomers in Solid Argon
Wang CX, Chen MH, Li ZH, Zhou MF |
| 11225 - 11232 |
Proton Transfer in Hydrogen-Bonded Network of Phenol Molecules: Intracluster Formation of Water
Lengyel J, Gorejova R, Herman Z, Farnik M |
| 11233 - 11245 |
ESIPT and Photodissociation of 3-Hydroxychromone in Solution: Photoinduced Processes Studied by Static and Time-Resolved UV/Vis, Fluorescence, and IR Spectroscopy
Chevalier K, Grun A, Stamm A, Schmitt Y, Gerhards M, Dillert R |
| 11246 - 11253 |
Intermolecular Interaction as the Origin of Red Shifts in Absorption Spectra of Zinc-Phthalocyanine from First-Principles
Yanagisawa S, Yasuda T, Inagaki K, Morikawa Y, Manseki K, Yanagida S |
| 11254 - 11260 |
Theoretical Investigations on CaO Ions: Vibronic States and Photoelectron Spectroscopy
Khalil H, Le Quere F, Leonard C, Brites V |
| 11261 - 11270 |
Oxidation Reactions of 1-and 2-Naphthols: An Experimental and Theoretical Study
Sreekanth R, Prasanthkumar KP, Paul MMS, Aravind UK, Aravindakumar CT |
| 11271 - 11275 |
Probing Vibrationally Mediated Ultrafast Excited-State Reaction Dynamics with Multireference (CASPT2) Trajectories
El-Khoury PZ, Joseph S, Schapiro I, Gozem S, Olivucci M, Tarnovsky AN |
| 11276 - 11281 |
Electronic Spectroscopy of the 1,3-Cyclopentadiene Cation (C5H6+)
Chalyavi N, Sanelli JA, Dryza V, Bieske EJ |
| 11282 - 11288 |
Detection of Two Highly Stable Silicon Nitrides: HSiNSi and H3SiNSi
Crabtree KN, Martinez O, McCarthy MC |
| 11289 - 11292 |
Pyridine-CF4: A Molecule with a Rotating Cap
Maris A, Favero LB, Velino B, Caminati W |
| 11293 - 11296 |
Fragmentation of Deprotonated Glycolaldehyde in the Gas Phase and Relevance to the Formose Reaction
Sekiguchi O, Uggerud E |
| 11297 - 11307 |
Infrared Spectral Model for Subwavelength Particles of Mixed Composition based on the Spectra of Individual Particles with Calibration Data for Airborne Dust
Lioi DB, Cilwa KE, McCormack M, Malone MA, Coe JV |
| 11308 - 11315 |
Spectroscopic Investigation of the Noncovalent Association of the Nerve Agent Simulant Diisopropyl Methylphosphonate (DIMP) with Zinc(II) Porphyrins
Maza WA, Vetromile CM, Kim C, Xu X, Zhang XP, Larsen RW |
| 11316 - 11327 |
Heterogeneous Uptake and Adsorption of Gas-Phase Formic Acid on Oxide and Clay Particle Surfaces: The Roles of Surface Hydroxyl Groups and Adsorbed Water in Formic Acid Adsorption and the Impact of Formic Acid Adsorption on Water Uptake
Rubasinghege G, Ogden S, Baltrusaitis J, Grassiant VH |
| 11328 - 11338 |
Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation
Vlcek L, Chialvo AA, Simonson JM |
| 11339 - 11345 |
Vibrational Frequencies and Spectroscopic Constants for 1 (3)A' HNC and 1 (3)A' HOC plus from High-Accuracy Quartic Force Fields
Fortenberry RC, Crawford TD, Lee TJ |
| 11346 - 11356 |
Intra- and Intermolecular Hydrogen Bonds in Pyrrolylindandione Derivatives and Their Interaction with Fluoride and Acetate: Possible Anion Sensing Properties
Sigalov MV, Shainyan BA, Chipanina NN, Oznobikhina LP |
| 11357 - 11363 |
Structure and Other Molecular Properties of Actinide Trichlorides AnCl(3) (An = Th-Cm)
Kovacs A, Konings RJM, Varga Z, Szieberth D |
| 11364 - 11373 |
Structural Characterization of 1,1,3,3-Tetramethylguanidinium Chloride Ionic Liquid by Reversible SO2 Gas Absorption
Berg RW, Harris P, Riisager A, Fehrmann R |
| 11374 - 11381 |
Interplay of Experiment and Theory: Determination of an Accurate Equilibrium Structure of 1-Methyluracil by the Gas Electron Diffraction Method and Coupled-Cluster Computations
Vogt N, Marochkin II, Rykov AN, Dorofeeva OV |
| 11382 - 11382 |
Indirect Rotational Spectroscopy of HCO+ (vol 117, pg 10034, 2013)
Siller BM, Hodges JN, Perry AJ, McCall BJ |
