화학공학소재연구정보센터(CHERIC) | 연구정보 | 문헌DB

검색결과 : 12건

No.	Article
1	Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations Li XS, Millam JM, Scuseria GE, Frisch MJ, Schlegel HB Journal of Chemical Physics, 119(15), 7651, 2003
2	Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born-Oppenheimer dynamics Schlegel HB, Iyengar SS, Li XS, Millam JM, Voth GA, Scuseria GE, Frisch MJ Journal of Chemical Physics, 117(19), 8694, 2002
3	Glyoxal photodissociation. An ab initio direct classical trajectory study of C2H2O2 -> H-2+2 CO Li XS, Millam JM, Schlegel HB Journal of Chemical Physics, 114(20), 8897, 2001
4	Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Schlegel HB, Millam JM, Iyengar SS, Voth GA, Daniels AD, Scuseria GE, Frisch MJ Journal of Chemical Physics, 114(22), 9758, 2001
5	Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2 -> CO+H2CO Li XS, Millam JM, Schlegel HB Journal of Chemical Physics, 115(15), 6907, 2001
6	Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions Iyengar SS, Schlegel HB, Millam JM, Voth GA, Scuseria GE, Frisch MJ Journal of Chemical Physics, 115(22), 10291, 2001
7	Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO -> H-2+CO: Direct classical trajectory calculations by MP2 and density functional theory Li XS, Millam JM, Schlegel HB Journal of Chemical Physics, 113(22), 10062, 2000
8	Ab initio classical trajectories on the Born-Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits Millam JM, Bakken V, Chen W, Hase WL, Schlegel HB Journal of Chemical Physics, 111(9), 3800, 1999
9	Ab initio classical trajectories on the Born-Oppenheimer surface: Updating methods for Hessian-based integrators Bakken V, Millam JM, Schlegel HB Journal of Chemical Physics, 111(19), 8773, 1999
10	Linear Scaling Conjugate-Gradient Density-Matrix Search as an Alternative to Diagonalization for First Principles Electronic-Structure Calculations Millam JM, Scuseria GE Journal of Chemical Physics, 106(13), 5569, 1997