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Results 1 to 25 of 512

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Davidson-type corrections for quasidegenerate statesJANKOWSKI, K; MEISSNER, L; WASILEWSKI, J et al.International journal of quantum chemistry. 1985, Vol 28, Num 6, pp 931-942, issn 0020-7608, part 2Article

Study of possible photodissociation channels in linear carbon clusters C5 (n = 4-6)ZEXING CAO; MÜHLHÄUSER, Max; HANRATH, Michael et al.Chemical physics letters. 2002, Vol 351, Num 3-4, pp 327-334, issn 0009-2614Article

An ab initio quantum-chemical study of the blue-copper site of azurinVAN GASTEL, M; COREMANS, J. W. A; SOMMERDIJK, H et al.Journal of the American Chemical Society. 2002, Vol 124, Num 9, pp 2035-2041, issn 0002-7863Article

The 1A1 electronic excited states of H2CS : an ab initio MRD CI studyHACHEY, M; GREIN, F; STEER, R. P et al.Chemical physics letters. 1991, Vol 183, Num 3-4, pp 204-208, issn 0009-2614Article

Ab initio investigation of the structure of the X2A',A2A(A2Π) spectral system of HCO : investigation of the magnetic hyperfine effectsSTAIKOVA, M; PERIC, M; ENGELS, B et al.Journal of molecular spectroscopy (Print). 1994, Vol 166, Num 2, pp 423-440, issn 0022-2852Article

Rovibrational dependence of the ab initio nuclear quadrupole coupling constants in the X3Σ- state of NHFISER, J; VOJTIK, J.Chemical physics. 1994, Vol 182, Num 2-3, pp 217-223, issn 0301-0104Article

An efficient relativistic multireference configuration interaction methodVIJAYAKUMAR, M; ROSZAK, S; BALASUBRAMANIAN, K et al.Chemical physics letters. 1993, Vol 215, Num 1-3, pp 87-92, issn 0009-2614Article

The ground state geometry of the Ne3+ trimerHOGREVE, H.Chemical physics letters. 1993, Vol 215, Num 1-3, pp 72-80, issn 0009-2614Article

Quasidiabatic states from ab initio calculations by block diagonalization of the electronic Hamiltonian : use of frozen orbitalsPACHER, T; KÖPPEL, H; CEDERBAUM, L. S et al.The Journal of chemical physics. 1991, Vol 95, Num 9, pp 6668-6680, issn 0021-9606Article

Ab initio investigation of the structure of the X2A',A2A″(12II) spectral system of HCO: theoretical treatment of the vibronic and spin-orbit couplingPERIC, M; MARIAN, C. M; PEYERIMHOFF, S. D et al.Journal of molecular spectroscopy (Print). 1994, Vol 166, Num 2, pp 406-422, issn 0022-2852Article

Bond functions in molecular excited states: MRD CI calculations for the A 3Σu+, B 3Πg and W 3u states of N2WRIGHT, J. S; BARCLAY, V. J; BUENKER, R. J et al.Chemical physics. 1987, Vol 115, Num 1, pp 23-32, issn 0301-0104Article

The ab initio calculation of the band origin and vibrational frequencies of the Ã-X system of HNCl using the non-rigid bender HamiltonianBUNKER, P. R; KNOWLES, D. B; SCHÜRMANN, B. L et al.Chemical physics letters. 1987, Vol 139, Num 2, pp 159-164, issn 0009-2614Article

Ab-initio MRD-CI calculations of a C-NO2 decomposition pathway of nitrobenzeneKAUFMAN, J. J; HARIHARAN, P. C; ROSZAK, S et al.Journal of computational chemistry. 1987, Vol 8, Num 5, pp 736-743, issn 0192-8651Conference Paper

Design of organic molecules with large two-photon absorption cross sectionsALBOTA, M; BELJONNE, D; MCCORD-MAUGHON, D et al.Science (Washington, D.C.). 1998, Vol 281, Num 5383, pp 1653-1656, issn 0036-8075Article

Relativistic all-electron ab initio calculations for the ground and excited states of the mercury atomGLEICHMANN, M. M; HESS, B. A.Chemical physics letters. 1994, Vol 227, Num 1-2, pp 229-234, issn 0009-2614Article

MRD-CI study of the electronic spectrum of the fluoroformyl radical FCOKROSSNER, T; VETTER, R; ZÜLICKE, L et al.Chemical physics letters. 1992, Vol 193, Num 4, pp 236-242, issn 0009-2614Article

Theoretical electric dipole moments of SiH, GeH and SnHPETTERSSON, L. G. M; LANGHOFF, S. R.Chemical physics letters. 1986, Vol 125, Num 5-6, pp 429-432, issn 0009-2614Article

Existence of Gompertz parameters and its asymptotic formulae for a large populationLAKSHMINARAYANAN, E. S; PITCHAIMANI, M.Applied mathematics letters. 2004, Vol 17, Num 2, pp 173-180, issn 0893-9659, 8 p.Article

MRD-CI study of the electronic spectrum of linear C9MÜHLHÄUSER, Max; FROUDAKIS, George E; PEYERIMHOFF, Sigrid D et al.Chemical physics letters. 2001, Vol 336, Num 1-2, pp 171-176, issn 0009-2614Article

Ab initio study of NO2. IV: Vibrational levels of the ground electronic state of NO2 in both the diabatic and adiabatic representations of the potentialLEONARDI, E; PETRONGOLO, C; KESHARI, V et al.Molecular physics (Print). 1994, Vol 82, Num 3, pp 553-565, issn 0026-8976Article

Theoretical treatment of predissociation in the A 2Σ+, B 2Π, and C 2Σ+ states of HeHPETSALAKIS, I. D; THEODORAKOPOULOS, G; BUENKER, R. J et al.The Journal of chemical physics. 1990, Vol 92, Num 8, pp 4920-4923, issn 0021-9606, 4 p.Article

Conformational instability of the lowest triplet state of benzene: the result of ab initio calculationsBUMA, W. J; VAN DER WAALS, J. H; VAN HEMERT, M. C et al.Journal of the American Chemical Society. 1989, Vol 111, Num 1, pp 86-87, issn 0002-7863, 2 p.Article

Importance of multi-reference configuration interaction for 3Σ-u ← X3Σ-g transitions of linear HC7HMPOURMPAKIS, Giannis; MÜHLHÄUSER, Max; FROUDAKIS, George E et al.Chemical physics letters. 2002, Vol 356, Num 3-4, pp 398-402, issn 0009-2614Article

Theoretical investigation of the origin of the large non-linear optical response in acceptor-substituted carotenoidsGESKIN, V. M; BALAKINA, M. Yu; LI, J et al.Synthetic metals. 2001, Vol 116, Num 1-3, pp 263-267, issn 0379-6779Conference Paper

Eight electronic states and potential energy surfaces of Ge3DAI, D; SUMATHI, K; BALASUBRAMANIAN, K et al.Chemical physics letters. 1992, Vol 193, Num 4, pp 251-257, issn 0009-2614Article

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