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Results: 1-25/30
Authors:
Kalvoda, S
Paulus, B
Dolg, M
Stoll, H
Werner, HJ
Citation: S. Kalvoda et al., Electron correlation effects on structural and cohesive properties of closo-hydroborate dianions (BnHn)(2-) (n=5-12) and B4H4, PHYS CHEM P, 3(4), 2001, pp. 514-522
Authors:
Botschwina, P
Stoll, H
Citation: P. Botschwina et H. Stoll, The hydrogen-bonded cluster anions Br-center dot center dot center dot HCCH and I-center dot center dot center dot HCCH: results of coupled cluster calculations, PHYS CHEM P, 3(11), 2001, pp. 1965-1972
Authors:
Czuchaj, E
Krosnicki, M
Stoll, H
Citation: E. Czuchaj et al., Quasirelativistic valence ab initio calculation of the potential-energy curves for Cd-rare gas atom pairs, THEOR CH AC, 105(3), 2001, pp. 219-226
Authors:
Botschwina, P
Dutoi, T
Mladenovic, M
Oswald, R
Schmatz, S
Stoll, H
Citation: P. Botschwina et al., Theoretical investigations of proton-bound cluster ions, FARADAY DIS, 118, 2001, pp. 433-453
Authors:
Kuznetsov, AN
Kloo, L
Lindsjo, M
Rosdahl, J
Stoll, H
Citation: An. Kuznetsov et al., Ah initio calculations on bismuth cluster polycations, CHEM-EUR J, 7(13), 2001, pp. 2821-2828
Authors:
Best, J
Stoll, H
Arlandini, C
Jaag, S
Kappeler, F
Wisshak, K
Mengoni, A
Reffo, G
Rauscher, T
Citation: J. Best et al., s-process branchings at Sm-151, Eu-154, and Dy-163 - art. no. 015801, PHYS REV C, 6401(1), 2001, pp. 5801
Authors:
Czuchaj, E
Krosnicki, M
Stoll, H
Citation: E. Czuchaj et al., Quasirelativistic valence ab initio calculation of the potential curves for the Zn-rare gas van der Waals molecules, CHEM PHYS, 265(3), 2001, pp. 291-299
Authors:
Czuchaj, E
Krosnicki, M
Stoll, H
Citation: E. Czuchaj et al., Quasirelativistic valence ab initio calculation of the potential energy curves for the Hg-rare gas atom complexes, CHEM PHYS, 263(1), 2001, pp. 7-17
Authors:
Seeger, A
Siegle, A
Stoll, H
Citation: A. Seeger et al., Positron annihilation in stable and supercooled metallic melts, Z METALLKUN, 92(7), 2001, pp. 632-644
Authors:
Vaara, J
Malkina, OL
Stoll, H
Malkin, VG
Kaupp, M
Citation: J. Vaara et al., Study of relativistic effects on nuclear shieldings using density-functional theory and spin-orbit pseudopotentials, J CHEM PHYS, 114(1), 2001, pp. 61-71
Authors:
Dolg, M
Stoll, H
Seth, M
Schwerdtfeger, P
Citation: M. Dolg et al., On the performance of energy-consistent spin-orbit pseudopotentials: (111)H revisited, CHEM P LETT, 345(5-6), 2001, pp. 490-496
Authors:
Kaupp, M
Metz, B
Stoll, H
Citation: M. Kaupp et al., Breakdown of bond length-bond strength correlation: A case study, ANGEW CHEM, 39(24), 2000, pp. 4607
Authors:
Metz, B
Schweizer, M
Stoll, H
Dolg, M
Liu, WJ
Citation: B. Metz et al., A small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotential for Tl-application to TlX (X = F, Cl, Br, I), THEOR CH AC, 104(1), 2000, pp. 22-28
Authors:
Schmatz, S
Botschwina, P
Stoll, H
Citation: S. Schmatz et al., Coupled cluster calculations for the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br-, INT J MASS, 201(1-3), 2000, pp. 277-282
Authors:
Botschwina, P
Schulz, B
Oswald, R
Stoll, H
Citation: P. Botschwina et al., A theoretical investigation of the silicon-carbon chain molecule SiC8, Z PHYS CHEM, 214, 2000, pp. 797-810
Authors:
Rosciszewski, K
Paulus, B
Fulde, P
Stoll, H
Citation: K. Rosciszewski et al., Ab initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids, PHYS REV B, 62(9), 2000, pp. 5482-5488
Authors:
Czuchaj, E
Krosnicki, M
Stoll, H
Citation: E. Czuchaj et al., Theoretical study of ground and excited state potential energy surfaces for the Ca+-H-2 complex, MOLEC PHYS, 98(7), 2000, pp. 419-427
Authors:
Metz, B
Stoll, H
Dolg, M
Citation: B. Metz et al., Small-core multiconfiguration-Dirac-Hartree-Fock-adjusted pseudopotentialsfor post-d main group elements: Application to PbH and PbO, J CHEM PHYS, 113(7), 2000, pp. 2563-2569
Authors:
Hetzer, G
Schutz, M
Stoll, H
Werner, HJ
Citation: G. Hetzer et al., Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Moller-Plesset perturbation theory, J CHEM PHYS, 113(21), 2000, pp. 9443-9455
Authors:
Schwerdtfeger, P
Brown, JR
Laerdahl, JK
Stoll, H
Citation: P. Schwerdtfeger et al., The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH, J CHEM PHYS, 113(17), 2000, pp. 7110-7118
Authors:
Fulde, P
Stoll, H
Citation: P. Fulde et H. Stoll, Quantum chemical treatment of strong electron correlations, FOUND PHYS, 30(12), 2000, pp. 2049-2060
Authors:
Albrecht, M
Fulde, P
Stoll, H
Citation: M. Albrecht et al., An ab initio estimate of correlation effects on the band gap of covalent semiconductors: diamond and silicon, CHEM P LETT, 319(3-4), 2000, pp. 355-362
Authors:
Stoll, H
Citation: H. Stoll, MeV positron beams, POSITRON BEAMS AND THEIR APPLICATIONS, 2000, pp. 237-257
Authors:
Czuchaj, E
Stoll, H
Citation: E. Czuchaj et H. Stoll, Calculation of ground- and excited-state potential energy curves for the Cd-rare gas complexes, CHEM PHYS, 248(1), 1999, pp. 1-16
Authors:
Shukla, A
Dolg, M
Fulde, P
Stoll, H
Citation: A. Shukla et al., Wave-function-based correlated ab initio calculations on crystalline solids, PHYS REV B, 60(8), 1999, pp. 5211-5216