| 8781 - 8781 |
Modifications of Structure and Intermolecular Potential of a Canonical Glassformer: Dynamics Changing with Dipole-Dipole Interaction
Jedrzejowska A, Ngai KL, Paluch M |
| 8786 - 8793 |
Configuration Interaction Study on the AlBr Molecule Including Spin -Orbit Coupling
Liu XT, Shi DD, Shan SM, Yan PY, Xu HF, Yan B |
| 8794 - 8803 |
Photophysical and Electrochemical Characterization of BODIPY-Containing Dyads Comparing the Influence of an A-D-A versus D-A Motif on Excited-State Photophysics
Hendel SJ, Poe AM, Khomein P, Bae Y, Thayumanavan S, Young ER |
| 8804 - 8812 |
Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1'-Dimethylstilbene upon S-0 -> S-1 Excitation
Harabuchi Y, Yamamoto R, Maeda S, Takeuchi S, Tahara T, Taketsugu T |
| 8813 - 8822 |
First-Principle Characterization of the Adsorption Configurations of Cyanoacrylic Dyes on TiO2 Film for Dye-Sensitized Solar Cells
Tsai HHG, Hu JC, Tan CJ, Sheng YC, Chiu CC |
| 8823 - 8829 |
Rate Coefficients for the Reactions of OH Radicals with a Series of Alkyl-Substituted Amines
Barnes I, Wiesen P, Gallus M |
| 8830 - 8842 |
Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolinofullerenes
Morera-Boado C, Gonzalez MM, Miranda-Quintana RA, Suarez M, Martinez-Alvarez R, Martin N, de la Vega JMG |
| 8843 - 8852 |
Performance of Hybrid DFT Compared to MP2 Methods in Calculating Nonlinear Optical Properties of Divinylpyrene Derivative Molecules
Zouaoui-Rabah M, Sekkal-Rahal M, Djilani-Kobibi F, Elhorri AM, Springborg M |
| 8853 - 8861 |
Accurate Determination of Equilibrium Structure of 3-Aminophthalonitrile by Gas Electron Diffraction and Coupled-Cluster Computations: Structural Effects Due to Intramolecular Charge Transfer
Vogt N, Savelyev DS, Giricheva NI, Islyaikin MK, Girichev GV |
| 8862 - 8870 |
Reaction of N2O and CO Catalyzed with Small Copper Clusters: Mechanism and Design
Barabas J, Holtzl T |
| 8871 - 8880 |
Characterization of "Star" Droplet Morphologies Induced by Charged Macromolecules
Sharawy M, Consta S |
| 8881 - 8895 |
Ab Initio Thermodynamic and Thermophysical Properties of Sodium Metasilicate, Na2SiO3, and Their Electron-Density and Electron-Pair-Density Counterparts
Belmonte D, Gatti C, Ottonello G, Richet P, Zuccolini MV |
| 8896 - 8906 |
Turn: Weak Interactions and Rotational Barriers in Molecules-Insights from Substituted Butynes
Omorodion O, Bober M, Donald KJ |
| 8907 - 8915 |
Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets
Amos R, Kobayashi R |
| 8916 - 9922 |
Theoretical Calculation of pK(a)'s of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules
Thapa B, Schlegel HB |
