화학공학소재연구정보센터
검색결과 : 6건
No. Article
1 The exchange energy of a uniform electron gas experiencing a new, flexible range separation
Parkhill JA, Chai JD, Dutoi AD, Head-Gordon M
Chemical Physics Letters, 478(4-6), 283, 2009
2 A study of the effect of attenuation curvature on molecular correlation energies by introducing an explicit cutoff radius into two-electron integrals
Dutoi AD, Head-Gordon M
Journal of Physical Chemistry A, 112(10), 2110, 2008
3 Self-interaction error of local density functionals for alkali-halide dissociation
Dutoi AD, Head-Gordon M
Chemical Physics Letters, 422(1-3), 230, 2006
4 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
5 An orbital-based definition of radical and multiradical character
Dutoi AD, Jung YS, Head-Gordon M
Journal of Physical Chemistry A, 108(46), 10270, 2004
6 Geometry of simple molecules: Nonbonded interactions, not bonding orbitals, and primarily determine observed geometries
See RF, Dutoi AD, McConnell KW, Naylor RM
Journal of the American Chemical Society, 123(12), 2839, 2001