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Results: 1-14 |
Results: 14
Aromaticity of pyrene and its cyclopentafused congeners - Resonance and NICS criteria. An ab initio valence bond analysis in terms of Kekule resonance structures
Authors: Havenith, RWA van Lenthe, JH Dijkstra, F Jenneskens, LW
Citation: Rwa. Havenith et al., Aromaticity of pyrene and its cyclopentafused congeners - Resonance and NICS criteria. An ab initio valence bond analysis in terms of Kekule resonance structures, J PHYS CH A, 105(15), 2001, pp. 3838-3845
Software news and updates - Parallel valence bond
Authors: Dijkstra, F van Lenthe, JH
Citation: F. Dijkstra et Jh. Van Lenthe, Software news and updates - Parallel valence bond, J COMPUT CH, 22(6), 2001, pp. 665-672
Metal-to-ligand electron transfer in diiminopyridine complexes of Mn-Zn. Atheoretical study
Authors: Budzelaar, PHM de Bruin, B Gal, AW Wieghardt, K van Lenthe, JH
Citation: Phm. Budzelaar et al., Metal-to-ligand electron transfer in diiminopyridine complexes of Mn-Zn. Atheoretical study, INORG CHEM, 40(18), 2001, pp. 4649-4655
Through-bond orbital coupling in end-functionalized bicyclohexylidenes - Photoelectron spectroscopy and ab initio SCF-MO calculations
Authors: Marsman, AW Havenith, RWA Bethke, S Jenneskens, LW Gleiter, R van Lenthe, JH
Citation: Aw. Marsman et al., Through-bond orbital coupling in end-functionalized bicyclohexylidenes - Photoelectron spectroscopy and ab initio SCF-MO calculations, EUR J ORG C, (14), 2000, pp. 2629-2641
Long-range sigma-pi interactions in Tetrahydro-4H-thiopyran end-capped oligo(cyclohexylidenes). Photo-electron spectroscopy, ab initio SCF MO calculations, and natural bond orbital analyses
Authors: Marsman, AW Havenith, RWA Bethke, S Jenneskens, LW Gleiter, R van Lenthe, JH Lutz, M Spek, AL
Citation: Aw. Marsman et al., Long-range sigma-pi interactions in Tetrahydro-4H-thiopyran end-capped oligo(cyclohexylidenes). Photo-electron spectroscopy, ab initio SCF MO calculations, and natural bond orbital analyses, J ORG CHEM, 65(15), 2000, pp. 4584-4592
Gradients in valence bond theory
Authors: Dijkstra, F van Lenthe, JH
Citation: F. Dijkstra et Jh. Van Lenthe, Gradients in valence bond theory, J CHEM PHYS, 113(6), 2000, pp. 2100-2108
An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c(2)
Authors: Klopper, W van Lenthe, JH Hennum, AC
Citation: W. Klopper et al., An improved ab initio relativistic zeroth-order regular approximation correct to order 1/c(2), J CHEM PHYS, 113(22), 2000, pp. 9957-9965
An ab initio two-component relativistic method including spin-orbit coupling using the regular approximation
Authors: Faas, S van Lenthe, JH Hennum, AC Snijders, JG
Citation: S. Faas et al., An ab initio two-component relativistic method including spin-orbit coupling using the regular approximation, J CHEM PHYS, 113(10), 2000, pp. 4052-4059
Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach
Authors: van Lenthe, JH Faas, S Snijders, JG
Citation: Jh. Van Lenthe et al., Gradients in the ab initio scalar zeroth-order regular approximation (ZORA) approach, CHEM P LETT, 328(1-2), 2000, pp. 107-112
Flash vacuum thermolysis of acenaphtho[1,2-a]acenaphthylene, fluoranthene,benzo[k]- and benzo[j]fluoranthene - Homolytic scission of carbon-carbon single bonds of internally fused cyclopenta moieties at T >= 1100 degrees C
Authors: Sarobe, M Kwint, HC Fleer, T Havenith, RWA Jenneskens, LW Vlietstra, EJ van Lenthe, JH Wesseling, J
Citation: M. Sarobe et al., Flash vacuum thermolysis of acenaphtho[1,2-a]acenaphthylene, fluoranthene,benzo[k]- and benzo[j]fluoranthene - Homolytic scission of carbon-carbon single bonds of internally fused cyclopenta moieties at T >= 1100 degrees C, EUR J ORG C, (5), 1999, pp. 1191-1200
The excitation energies of 1,1 '-bicyclohexylidene and 1,1 ': 4 ', 1 ''-tercyclohexylidene. A comparison of multi-reference configuration interactionand perturbation theory approaches
Authors: Havenith, RWA van Dam, HJJ van Lenthe, JH Jenneskens, LW
Citation: Rwa. Havenith et al., The excitation energies of 1,1 '-bicyclohexylidene and 1,1 ': 4 ', 1 ''-tercyclohexylidene. A comparison of multi-reference configuration interactionand perturbation theory approaches, CHEM PHYS, 246(1-3), 1999, pp. 49-56
Disrotatory versus conrotatory electrocyclic ring opening of Dewar benzene: the conrotatory pathway is preferred and does not involve trans-benzene
Authors: Havenith, RWA Jenneskens, LW van Lenthe, JH
Citation: Rwa. Havenith et al., Disrotatory versus conrotatory electrocyclic ring opening of Dewar benzene: the conrotatory pathway is preferred and does not involve trans-benzene, J MOL ST-TH, 492, 1999, pp. 217-224
Aromaticity of bent benzene rings: A VBSCF study
Authors: Dijkstra, F van Lenthe, JH
Citation: F. Dijkstra et Jh. Van Lenthe, Aromaticity of bent benzene rings: A VBSCF study, INT J QUANT, 74(2), 1999, pp. 213-221
Gradients in valence bond theory
Authors: Dijkstra, F van Lenthe, JH
Citation: F. Dijkstra et Jh. Van Lenthe, Gradients in valence bond theory, CHEM P LETT, 310(5-6), 1999, pp. 553-556
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