화학공학소재연구정보센터
검색결과 : 94건
No. Article
1 Characterization and Generation of Local Occupied and Virtual Hartree-Fock Orbitals
Hoyvik IM, Jorgensen P
Chemical Reviews, 116(5), 3306, 2016
2 Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker T, Coriani S, Jorgensen P, Kristensen K, Olsen J, Ruud K
Chemical Reviews, 112(1), 543, 2012
3 Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitalst
Kjaergaard T, Jansik B, Jorgensen P
Journal of Physical Chemistry A, 111(44), 11278, 2007
4 Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
Kongsted J, Pedersen TB, Strange M, Osted A, Hansen AE, Mikkelsen KV, Pawlowski F, Jorgensen P, Hattig C
Chemical Physics Letters, 401(4-6), 385, 2005
5 The second hyperpolarizability of the N-2 molecule calculated using the approximate coupled cluster triples model CC3
Pawlowski F, Jorgensen P, Hattig C
Chemical Physics Letters, 413(4-6), 272, 2005
6 Quadratic response functions in a second-order polarization propagator framework
Olsen J, Jorgensen P, Helgaker T, Oddershede J
Journal of Physical Chemistry A, 109(50), 11618, 2005
7 Weak intramolecular interactions in ethylene glycol identified by vapor phase OH-stretching overtone spectroscopy
Howard DL, Jorgensen P, Kjaergaard HG
Journal of the American Chemical Society, 127(48), 17096, 2005
8 Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3
Pawlowski F, Jorgensen P, Hattig C
Chemical Physics Letters, 389(4-6), 413, 2004
9 The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3
Pawlowski F, Jorgensen P, Hattig C
Chemical Physics Letters, 391(1-3), 27, 2004
10 The trust-region self-consistent field method: Towards a black-box optimization in Hartree-Fock and Kohn-Sham theories
Thogersen L, Olsen J, Yeager D, Jorgensen P, Salek P, Helgaker T
Journal of Chemical Physics, 121(1), 16, 2004