2009 |
Quartic-scaling analytical gradient of quasidegenerate scaled opposite spin second-order perturbation corrections to single excitation configuration interaction Rhee, Y.M.; Casanova, D.; Head-Gordon, M.* [J. Chem. Theory Comput. 5, 1224-1236(2009)] Abstract |
2008 |
Quasidegenerate scaled opposite spin second order perturbation corrections to single excitation configuration interaction Casanova, D.; Rhee, Y.M.; Head-Gordon, M. [J. Chem. Phys. 128, 164106-(2008)] Abstract |
2008 |
A delicate electronic balance between metal and ligand in [Cu-P-Cu-P] diamondoids: Oxidation state dependent plasticity and the formation of a singlet diradicaloid Rhee, Y.M.; Head-Gordon, M. [J. Am. Chem. Soc. 130, 3878-3887(2008)] Abstract |
2008 |
Solvent viscosity dependence of the protein folding dynamics Rhee, Y.M.; Pande, V.S. [J. Phys. Chem. B 112, 6221-(2008)] Abstract |
2007 |
Scaled second-order perturbation corrections to configuration interaction singles: Efficient and reliable excitation energy methods Rhee, Y.M.; Head-Gordon, M. [J. Phys. Chem. A 111, 5314-5326(2007)] Abstract |
2007 |
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emission Rhee, Y.M.; Lee, T.J.; Gudipati, M.S.; Allamandola, L.J.; Head-Gordon, M. [Proc. Natl. Acad. Sci. USA 104, 5274-5278(2007)] Abstract |
2007 |
An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Moller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis Distasio Jr., R.A.; Steele, R.P.; Rhee, Y.M.; Shao, Y.H.; Head-Gordon, M. [J. Comput. Chem. 28, 839-856(2007)] Abstract |
2006 |
Advances in methods and algorithms in a modern quantum chemistry program package Shao, Y; Molnar, L.F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S.T.; Gilbert, A.T.B.; Slipchenko, L.V.; Levchenko, S.V.; O\\\\ [Phys. Chem. Chem. Phys. 8, 3172-3191(2006)] Abstract |