| 13039 - 13050 |
Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H2O)(7) Cluster by ab Initio Rare Event Simulations
Elena AM, Meloni S, Ciccotti G |
| 13051 - 13058 |
Ultrafast Shock Initiation of Exothermic Chemistry in Hydrogen Peroxide
Armstrong MR, Zaug JM, Goldman N, Kuo IFW, Crowhurst JC, Howard WM, Carter JA, Kashgarian M, Chesser JM, Barbee TW, Bastea S |
| 13059 - 13069 |
Oxyhalogen-Sulfur Chemistry: Kinetics and Mechanism of Oxidation of N-Acetyl Homocysteine Thiolactone by Acidified Bromate and Aqueous Bromine
Mbiya W, Choi BY, Martincigh BS, Morakinyo MK, Simoyi RH |
| 13070 - 13078 |
Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface
Koner D, Panda AN |
| 13079 - 13088 |
Electrophilic Aromatic Substitution: Enthalpies of Hydrogenation of the Ring Determine Reactivities of C6H5X. The Direction of the C6H5-X Bond Dipole Determines Orientation of the Substitution
Schnatter WFK, Rogers DW, Zavitsas AA |
| 13089 - 13100 |
Improved Multidimensional Semiclassical Tunneling Theory
Wagner AF |
| 13101 - 13104 |
Physicochemical Study of a Metastable-State Photoacid
Johns VK, Wang ZZ, Li XX, Liao Y |
| 13105 - 13111 |
Photochemistry of the Ozone-Water Complex in Cryogenic Neon, Argon, and Krypton Matrixes
Tsuge M, Tsuji K, Kawai A, Shibuya K |
| 13112 - 13126 |
Ultrafast Excited-State Dynamics of Donor-Acceptor Biaryls: Comparison between Pyridinium and Pyrylium Phenolates
Letrun R, Koch M, Dekhtyar ML, Kurdyukov VV, Tolmachev AI, Rettig W, Vauthey E |
| 13127 - 13137 |
Structure of Self-Assembled Free Methanol/Tetrachloromethane Clusters
Winkler M, Harnes J, Borve KJ |
| 13138 - 13150 |
Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu-2(bipy)(2)B10H10]
Vologzhanina AV, Korlyukov AA, Avdeeva VV, Polyakova IN, Malinina EA, Kuznetsov NT |
| 13151 - 13160 |
Metaphenylene-Based Nitroxide Diradicals: A Protocol To Calculate Intermolecular Coupling Constant in a One-Dimensional Chain
Sadhukhan T, Hansda S, Latif IA, Datta SN |
| 13161 - 13165 |
Comprehensive Computational Study of Decamethyldizincocene Formation. 2. Reaction of KH/ZnCl2 with Decamethylzincocene
Hepperle SS, Wang YA |
| 13166 - 13175 |
Semiexperimental Equilibrium Structures for cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers
Demaison J, Csaszar AG, Groner P, Rudolph HD, Craig NC |
| 13176 - 13183 |
Density Functional Theory Study on the Decay of Fullerenyl Radicals RC60 center dot, ROC60 center dot, and ROOC60 center dot (R = tert-Butyl and Cumyl) and Polarizability of the Formed Fullerene Dimers
Sabirov DS, Garipova RR, Bulgakov RG |
| 13184 - 13193 |
Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations
Graton J, Besseau F, Brossard AM, Charpentier E, Deroche A, Le Questel JY |
| 13194 - 13204 |
3d-4f Magnetic Interaction with Density Functional Theory Plus U Approach: Local Coulomb Correlation and Exchange Pathways
Zhang YC, Yang Y, Jiang H |
| 13205 - 13205 |
State-to-State Quantum Mechanical Calculations of Rate Coefficients for the D+ + H-2 -> HD + H+ Reaction at Low Temperature (vol 117, pg 9778, 2013)
Honvault P, Scribano Y |
