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Results:
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Results: 25
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:
Hartke, B
Flad, HJ
Dolg, M
Citation: B. Hartke et al., Structures of mercury clusters in a quantum-empirical hybrid model, PHYS CHEM P, 3(23), 2001, pp. 5121-5129
Authors:
Beck, J
Dolg, M
Schluter, S
Citation: J. Beck et al., Bi4Te44+ - A cube-shaped, polycationic main group element cluster, ANGEW CHEM, 40(12), 2001, pp. 2287
Authors:
Dolg, M
Citation: M. Dolg, Combined pseudopotential and density functional study of bis-eta(6)-benzene d and f element complexes, J CHEM INF, 41(1), 2001, pp. 18-21
Authors:
Cao, XY
Dolg, M
Citation: Xy. Cao et M. Dolg, Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials, J CHEM PHYS, 115(16), 2001, pp. 7348-7355
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:
Hong, GY
Dolg, M
Li, LM
Citation: Gy. Hong et al., A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr, CHEM P LETT, 334(4-6), 2001, pp. 396-402
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:
Wang, YX
Flad, HJ
Dolg, M
Citation: Yx. Wang et al., Structural changes induced by an excess electron in small mercury clusters, INT J MASS, 201(1-3), 2000, pp. 197-204
Authors:
Wang, YX
Flad, HJ
Dolg, M
Citation: Yx. Wang et al., Realistic hybrid model for correlation effects in mercury clusters, PHYS REV B, 61(3), 2000, pp. 2362-2370
Authors:
Wang, YX
Flad, HJ
Dolg, M
Citation: Yx. Wang et al., Ab initio study of structure and bonding of strontium clusters, J PHYS CH A, 104(23), 2000, pp. 5558-5567
Authors:
Abdurahman, A
Shukla, A
Dolg, M
Citation: A. Abdurahman et al., Correlated ground-state ab initio calculations of polymethineimine, CHEM PHYS, 257(2-3), 2000, pp. 301-310
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:
Abdurahman, A
Shukla, A
Dolg, M
Citation: A. Abdurahman et al., Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer, J CHEM PHYS, 112(10), 2000, pp. 4801-4805
Authors:
Hong, GY
Dolg, M
Li, LM
Citation: Gy. Hong et al., Scalar-relativistic density functional and ab initio pseudopotential studyof zero-valent d and f metal bis-eta(6)-benzene sandwich complexes M(C6H6)(2) (M = Sc, Ti, Y, Zr, La, Lu, Hf, Th, U), INT J QUANT, 80(2), 2000, pp. 201-209
Authors:
Dolg, M
Liu, W
Kalvoda, S
Citation: M. Dolg et al., Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X = H, N, O, F, P, S, Cl, Gd), INT J QUANT, 76(3), 2000, pp. 359-370
Authors:
Flad, HJ
Schautz, F
Wang, YX
Dolg, M
Savin, A
Citation: Hj. Flad et al., On the bonding of small group 12 clusters, EUR PHY J D, 6(2), 1999, pp. 243-254
Authors:
Wang, YX
Schautz, F
Flad, HJ
Dolg, M
Citation: Yx. Wang et al., On the importance of 5d orbitals for covalent bonding in ytterbium clusters, J PHYS CH A, 103(26), 1999, pp. 5091-5098
Authors:
Wang, Y
Dolg, M
Bian, WS
Deng, CH
Citation: Y. Wang et al., Ab initio study of the reaction mechanism of CH3+ and CH3- with CH2=CNa(OH), J PHYS CH A, 103(18), 1999, pp. 3472-3480
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
Authors:
Wang, YG
Dolg, M
Citation: Yg. Wang et M. Dolg, Theoretical confirmation of the stereoselectivity in the reverse brook rearrangement, TETRAHEDRON, 55(44), 1999, pp. 12751-12756
Authors:
Abdurahman, A
Albrecht, M
Shukla, A
Dolg, M
Citation: A. Abdurahman et al., Ab initio study of structural and cohesive properties of polymers: Polyiminoborane and polyaminoborane, J CHEM PHYS, 110(17), 1999, pp. 8819-8824
Authors:
Liu, WJ
Franke, R
Dolg, M
Citation: Wj. Liu et al., Relativistic ab initio and density functional theory calculations on the mercury fluorides: Is HgF4 thermodynamically stable?, CHEM P LETT, 302(3-4), 1999, pp. 231-239
Authors:
Hong, GY
Schautz, F
Dolg, M
Citation: Gy. Hong et al., Ab initio study of metal-ring bonding in the bis(eta(6)-benzene)lanthanideand -actinide complexes M(C6H6)(2) (M = La, Ce, Nd, Gd, Tb, Lu, Th, U), J AM CHEM S, 121(7), 1999, pp. 1502-1512
Authors:
Wang, YX
Dolg, M
Citation: Yx. Wang et M. Dolg, Pseudopotential study of the ground and excited states of Yb-2, THEOR CH AC, 100(1-4), 1998, pp. 124-133
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