| 9503 - 9512 |
Fluorescence Quantum Yields in Complex Environments from QM-MM TDDFT Simulations: The Case of Indole in Different Solvents
Miron GD, Lebrero MCG |
| 9513 - 9523 |
Spectral Tuning and Photoisomerization Efficiency in Push-Pull Azobenzenes: Designing Principles
Aleotti F, Nenov A, Salvigni L, Bonfanti M, El-Tahawy MM, Giunchi A, Gentile M, Spallacci C, Ventimiglia A, Cirillo G, Montali L, Scurti S, Garavelli M, Conti I |
| 9524 - 9531 |
Table-Top X-ray Spectroscopy of Benzene Radical Cation
Epshtein M, Scutelnic V, Yang ZY, Xue T, Vidal ML, Krylov AI, Coriani S, Leone SR |
| 9532 - 9541 |
Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy
Vidal ML, Epshtein M, Scutelnic V, Yang ZY, Xue T, Leone SR, Krylov AI, Coriani S |
| 9542 - 9551 |
Intramolecular Hydrogen Bonds in Tip-Functionalized Single-Walled Carbon Nanotubes as pH-Sensitive Gates
Pinto AV, Magalhaes AL |
| 9552 - 9561 |
Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes
Hughes TJ, Shaw RA, Russo SP |
| 9562 - 9566 |
Prediction of the Existence of LiCH: A Carbene-like Organometallic Molecule
Montgomery JM, Alexander E, Mazziotti DA |
| 9567 - 9577 |
Guided Diffusion Monte Carlo: A Method for Studying Molecules and Ions That Display Large Amplitude Vibrational Motions
Finney JM, DiRisio RJ, McCoy AB |
| 9578 - 9588 |
Absolute Band Intensity of the Iodine Monochloride Fundamental Mode for Infrared Sensing and Quantitative Analysis
Hughey KD, Bradley AM, Tonkyn RG, Felmy HM, Blake TA, Bryan SA, Johnson TJ, Lines AM |
| 9589 - 9596 |
Holistic Approach to the Mechanism Study of Thermal Degradation of Organic Light-Emitting Diode Materials
Kim JW, Kim J, Kim J, Chwae J, Kang S, Jeon SO, Son WJ, Choi H, Choi B, Kim S, Kim WY |
| 9597 - 9604 |
Solid-State O-17 NMR Studies of Sulfonate Jump Dynamics in Crystalline Sulfonic Acids: Insights into the Hydrogen Bonding Effect
Dai YZ, Wu G |
| 9605 - 9610 |
Density Functional Theory Mechanistic Study on H2O2 Production Using an Organic Semiconductor Epindolidione
Wadnerkar N, Gueskine V, Glowacki ED, Zozoulenko I |
| 9611 - 9616 |
Excited-State Aromaticity Reversals in Mobius Annulenes
Karadakov PB, Di MK, Cooper DL |
| 9617 - 9625 |
Using Mie Scattering to Determine the Wavelength-Dependent Refractive Index of Polystyrene Beads with Changing Temperature
McGrory MR, King MD, Ward AD |
| 9626 - 9637 |
Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics
Yonder O, Schmitz G, Hattig C, Schmid R, Debiagi P, Hasse C, Locaspi A, Faravelli T |
| 9638 - 9655 |
New Aspects of the Airglow Problem and Reactivity of the Dioxygen Quintet O-2((5)Pi(g)) State in the MLT Region as Predicted by DFT Calculations
Minaev BF, Panchenko AA |
| 9656 - 9664 |
Machine Learning Improves Trace Explosive Selectivity: Application to Nitrate-Based Explosives
Fisher D, Lukow SR, Berezutskiy G, Gil I, Levy T, Zeiri Y |
| 9665 - 9673 |
Electrostatic Potential Fitting Method Using Constrained Spatial Electron Density Expanded with Preorthogonal Natural Atomic Orbitals
Yokogawa D, Suda K |
| 9674 - 9682 |
SCC-DFTB Parameters for Fe-C Interactions
Liu C, Batista ER, Aguirre NF, Yang P, Cawkwell MJ, Jakubikova E |
