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Results: 26-39/39
Authors:
Kraka, E
Cremer, D
Citation: E. Kraka et D. Cremer, Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation, J MOL ST-TH, 506, 2000, pp. 191-211
Authors:
He, Y
Grafenstein, J
Kraka, E
Cremer, D
Citation: Y. He et al., What correlation effects are covered by density functional theory?, MOLEC PHYS, 98(20), 2000, pp. 1639-1658
Authors:
He, Y
Cremer, D
Citation: Y. He et D. Cremer, Assessment of higher order correlation effects with the help of Moller-Plesset perturbation theory up to sixth order, MOLEC PHYS, 98(18), 2000, pp. 1415-1432
Authors:
Sychrovsky, V
Grafenstein, J
Cremer, D
Citation: V. Sychrovsky et al., Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory, J CHEM PHYS, 113(9), 2000, pp. 3530-3547
Authors:
Oh, JJ
Park, I
Wilson, RJ
Peebles, SA
Kuczkowski, RL
Kraka, E
Cremer, D
Citation: Jj. Oh et al., Structure of the chlorobenzene-argon dimer: Microwave spectrum and ab initio analysis, J CHEM PHYS, 113(20), 2000, pp. 9051-9059
Authors:
Forsberg, B
He, Z
He, Y
Cremer, D
Citation: B. Forsberg et al., Convergence behavior of the Moller-Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states, INT J QUANT, 76(3), 2000, pp. 306-330
Authors:
Yuan, H
Cremer, D
Citation: H. Yuan et D. Cremer, The expectation value of the spin operator S-2 as a diagnostic tool in coupled cluster theory - The advantages of using UHF-CCSD theory for the description of homolytic dissociation, CHEM P LETT, 324(5-6), 2000, pp. 389-402
Authors:
He, Y
He, Z
Cremer, D
Citation: Y. He et al., Size-extensive quadratic CI methods including quadruple excitations: QCISDTQ and QCISDTQ(6) - On the importance of four-electron correlation effects, CHEM P LETT, 317(6), 2000, pp. 535-544
Authors:
Grafenstein, J
Cremer, D
Citation: J. Grafenstein et D. Cremer, The combination of density functional theory with multi-configuration methods - CAS-DFT, CHEM P LETT, 316(5-6), 2000, pp. 569-577
Authors:
Kraka, E
Cremer, D
Citation: E. Kraka et D. Cremer, Computer design of anticancer drugs. A new enediyne warhead, J AM CHEM S, 122(34), 2000, pp. 8245-8264
Authors:
Mitzel, NW
Losehand, U
Wu, A
Cremer, D
Rankin, DWH
Citation: Nw. Mitzel et al., (N,N-dimethylaminoxy)trifluorosilane: Strong, dipole moment driven changesin the molecular geometry studied by experiment and theory in solid, gas, and solution phases, J AM CHEM S, 122(18), 2000, pp. 4471-4482
Authors:
Wrobel, R
Sander, W
Kraka, E
Cremer, D
Citation: R. Wrobel et al., Reactions of dimethyl ether with atomic oxygen: A matrix isolation and a quantum chemical study, J PHYS CH A, 103(19), 1999, pp. 3693-3705
Authors:
Larsson, JA
Cremer, D
Citation: Ja. Larsson et D. Cremer, Theoretical verification and extension of the McKean relationship between bond lengths and stretching frequencies, J MOL STRUC, 486, 1999, pp. 385-407
Authors:
Ottosson, CH
Kraka, E
Cremer, D
Citation: Ch. Ottosson et al., Theory as a viable partner for experiment - The quest for trivalent silylium ions in solution, TH COMP CHE, 6, 1999, pp. 231-301