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Results: 1-25/46
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:
Rauhut, G
Werner, HJ
Citation: G. Rauhut et Hj. Werner, Analytical energy gradients for local coupled-cluster methods, PHYS CHEM P, 3(22), 2001, pp. 4853-4862
Authors:
Skouteris, D
Hartke, B
Werner, HJ
Citation: D. Skouteris et al., Calculation of the Raman spectrum of photodissociating H2S around 195 nm, J PHYS CH A, 105(11), 2001, pp. 2458-2467
Authors:
Christopeit, N
Werner, HJ
Citation: N. Christopeit et Hj. Werner, A necessary and sufficient condition for the convergence of a sum of weighting random variables to a normal distribution, ECONOMET TH, 17(4), 2001, pp. 857-858
Authors:
Putanen, S
Styan, GPH
Werner, HJ
Dhaene, G
Citation: S. Putanen et al., Determinant of a skew symmetric matrix - Solution, ECONOMET TH, 17(1), 2001, pp. 277
Authors:
Christopeit, N
Werner, HJ
Citation: N. Christopeit et Hj. Werner, A necessary and sufficient condition of a sequence of random variables converging to a normal distribution - Solution, ECONOMET TH, 17(1), 2001, pp. 278-281
Authors:
Klos, JA
Chalasinski, G
Szczsniak, MM
Werner, HJ
Citation: Ja. Klos et al., Ab initio calculations of adiabatic and diabatic potential energy surfacesof Cl(P-2)center dot HCl((1)Sigma(+)) van der Waals complex, J CHEM PHYS, 115(7), 2001, pp. 3085-3098
Authors:
Aoiz, FJ
Banares, L
Castillo, JF
Menendez, M
Skouteris, D
Werner, HJ
Citation: Fj. Aoiz et al., A quantum mechanical and quasi-classical trajectory study of the Cl+H-2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation, J CHEM PHYS, 115(5), 2001, pp. 2074-2081
Authors:
Skouteris, D
Werner, HJ
Aoiz, FJ
Banares, L
Castillo, JF
Menendez, M
Balucani, N
Cartechini, L
Casavecchia, P
Citation: D. Skouteris et al., Experimental and theoretical differential cross sections for the reactionsCl+H-2/D-2, J CHEM PHYS, 114(24), 2001, pp. 10662-10672
Authors:
Schutz, M
Werner, HJ
Citation: M. Schutz et Hj. Werner, Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD), J CHEM PHYS, 114(2), 2001, pp. 661-681
Authors:
Gauss, J
Werner, HJ
Citation: J. Gauss et Hj. Werner, NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach, PHYS CHEM P, 2(10), 2000, pp. 2083-2090
Authors:
Werner, HJ
Citation: Hj. Werner, Perspective on "Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions" - Wilfried Meyer (1976) J Chem Phys 64 : 2901, THEOR CH AC, 103(3-4), 2000, pp. 322-325
Authors:
Bian, WS
Liu, CB
Werner, HJ
Citation: Ws. Bian et al., A fully ab initio potential energy surface for ClH2 reactive system, SCI CHINA B, 43(4), 2000, pp. 396-404
Authors:
Puntanen, S
Styan, GPH
Werner, HJ
Dhaene, G
Citation: S. Puntanen et al., The eigenvalues decomposition of a symmetric matric - Solution (vol 16, pg289, 2000), ECONOMET TH, 16(6), 2000, pp. 1047-1048
Authors:
Puntanen, S
Styan, GPH
Werner, HJ
Dhaene, G
Citation: S. Puntanen et al., The eigenvalue decomposition of a symmetric matrix - Solution, ECONOMET TH, 16(2), 2000, pp. 289-294
Authors:
Chambaud, G
Gritli, H
Rosmus, P
Werner, HJ
Knowles, PJ
Citation: G. Chambaud et al., The ion-molecule reaction O+(S-4)+N-2(X-1 Sigma(+))-> NO+(X-1 Sigma(+), v ')+N(S-4) and the predissociation of the A(2)Sigma(+) and B-2 Pi states of N2O+, MOLEC PHYS, 98(21), 2000, pp. 1793-1802
Authors:
Berning, A
Schweizer, M
Werner, HJ
Knowles, PJ
Palmieri, P
Citation: A. Berning et al., Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions, MOLEC PHYS, 98(21), 2000, pp. 1823-1833
Authors:
Puntanen, S
Styan, GPH
Werner, HJ
Citation: S. Puntanen et al., Eighth special issue an linear algebra and statistics - Preface, LIN ALG APP, 321(1-3), 2000, pp. 1-2
Authors:
Alexander, MH
Manolopoulos, DE
Werner, HJ
Citation: Mh. Alexander et al., An investigation of the F+H-2 reaction based on a full ab initio description of the open-shell character of the F(P-2) atom, J CHEM PHYS, 113(24), 2000, pp. 11084-11100
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:
Knowles, PJ
Hampel, C
Werner, HJ
Citation: Pj. Knowles et al., Coupled cluster theory for high spin, open shell reference wave functions (vol 99, pg 5219, 1993), J CHEM PHYS, 112(6), 2000, pp. 3106-3107
Authors:
Alexander, MH
Yang, X
Dagdigian, PJ
Berning, A
Werner, HJ
Citation: Mh. Alexander et al., Potential energy surfaces for the CN(X (2)Sigma(+),A (2)Pi)Ar system and inelastic scattering within the A state, J CHEM PHYS, 112(2), 2000, pp. 781-791
Authors:
Celani, P
Werner, HJ
Citation: P. Celani et Hj. Werner, Multireference perturbation theory for large restricted and selected active space reference wave functions, J CHEM PHYS, 112(13), 2000, pp. 5546-5557
Authors:
Nicklass, A
Peterson, KA
Berning, A
Werner, HJ
Knowles, PJ
Citation: A. Nicklass et al., Convergence of Breit-Pauli spin-orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br, J CHEM PHYS, 112(13), 2000, pp. 5624-5632
Authors:
Bian, WS
Werner, HJ
Citation: Ws. Bian et Hj. Werner, Global ab initio potential energy surfaces for the ClH2 reactive system, J CHEM PHYS, 112(1), 2000, pp. 220-229