| 1 |
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: A computational study
Lochan RC, Khaliullin RZ, Head-Gordon M
Inorganic Chemistry, 47(10), 4032, 2008 |
| 2 |
Semiempirical double-hybrid density functional with improved description of long-range correlation
Benighaus T, DiStasio RA, Lochan RC, Chai JD, Head-Gordon M
Journal of Physical Chemistry A, 112(12), 2702, 2008 |
| 3 |
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Khaliullin RZ, Cobar EA, Lochan RC, Bell AT, Head-Gordon M
Journal of Physical Chemistry A, 111(36), 8753, 2007 |
| 4 |
Analytical gradient of restricted second-order Moller-Plesset correlation energy with the resolution of the identity approximation, applied to the TCNE dimer anion complex
Rhee YM, DiStasio RA, Lochan RC, Head-Gordon M
Chemical Physics Letters, 426(1-3), 197, 2006 |
| 5 |
Scaled opposite spin second order Moller-Plesset theory with improved physical description of long-range dispersion interactions
Lochan RC, Jung Y, Head-Gordon M
Journal of Physical Chemistry A, 109(33), 7598, 2005 |
| 6 |
Scaled opposite-spin second order Moller-Plesset correlation energy: An economical electronic structure method
Jung YS, Lochan RC, Dutoi AD, Head-Gordon M
Journal of Chemical Physics, 121(20), 9793, 2004 |
| 7 |
Identity of green plant reaction centers from quantum chemical determination of redox potentials of special pairs
Datta SN, Parandekar PV, Lochan RC
Journal of Physical Chemistry B, 105(7), 1442, 2001 |
