2011 |
Condensed phase molecular dynamics using interpolated potential energy surfaces with application to the resolvation process of coumarin 153 Park, J.W.; Kim, H.W.; Song, C.-I.; Rhee, Y.M.* [J. Chem. Phys. 135, 014107-(2011)] Abstract |
2011 |
Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition Kim, M.J.; Min, B.I.*; Lee, G.; Kwon, H.J; Rhee, Y.M.; Shim, J.H.* [Phys. Rev. B 83, 214510-(2011)] Abstract |
2011 |
Mixed Quantum-Classical Description of Excitation Energy Transfer in a Model Fenna-Matthews-Olsen Complex Kelly, A.; Rhee, Y.M.* [J. Phys. Chem. Lett. 2, 808-812(2011)] Abstract |
2011 |
On the Mechanism of Irreversible Carbon Dioxide Binding with a Frustrated Lewis Pair: Solvent-assisted Frustration and Transition State Entropic Encouragement Kwon, H.J.; Kim, H.W.; Rhee, Y.M.* [Chem. Eur. J. 17, 6501-6507(2011)] Abstract |
2011 |
Development of Force Field Parameters for Oxyluciferin on its Electronic Ground and Excited States Song, C.-I.; Rhee, Y.M.* [Int. J. Quantum Chem. 111, 4091-4105(2011)] Abstract |
2010 |
C3-symmetric Cage-like Receptors: Chiral Discrimination of alpha-Chiral Amines in a Confined Space Sambasivan, S.; Kim, S.-G.; Choi, S.M.; Rhee, Y.M.; Ahn, K.H.* [Org. Lett. 12, 4228-4231(2010)] Abstract |
2009 |
Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation Kim, H.W.; Rhee, Y.M.* [Chem. Eur. J. 15, 13348-13355(2009)] Abstract |
2009 |
Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene Rhee, Y.M.; Casanova, D.; Head-Gordon, M.* [J. Phys. Chem. A 113, 10564-10576(2009)] Abstract |