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Alistair P. Rendell

Veröffentlichungen von Alistair P. Rendell zu Rendell, Alistair. ->
weitere Veröffentlichungen von Alistair P. Rendell:
Electron transfer via dithiaspiroalkane linkages. Nature of long-range through-bond electronic coupling in disulfoxide radical cations and bis(metal) complexes and implications for the characterization of the sulfoxide bond (1988)
Ab initio characterization of peroxyhypochlorous acid: implications for atmospheric chemistry (1993)
Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to cis- and trans-HONO (1991)
An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function: Application to Cl2O2 (1991)
Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks (1994)
Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations (1990)
Structures, Relative Stabilities, and Spectra of Isomers of HClO2 (1994)
An ab initio quantum chemical study of the hydrogen- and "anti''-hydrogen-bonded HF/ClF and HF/Cl2 dimers (1987)
Ab initio quantum chemical study of the molecular and spectroscopic (infrared and Raman) properties of sulfur dioxide: Comparison with ozone (1988)
Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters (1990)
Vibrational frequencies for Be3 and Be4 (1990)
Vibrations in small Mg clusters (1990)
Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism (1993)
The structures, binding energies and vibrational frequencies of Ca3 and Ca4 — An application of the CCSD(T) method (1992)
Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers (1993)
Veröffentlichungen zu Rendell, Alistair.
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1 		Rendell, Alistair P. L.. Electron transfer via dithiaspiroalkane linkages. Nature of long-range through-bond electronic coupling in disulfoxide radical cations and bis(metal) complexes and implications...
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 110, No. 25 (1988), p. 8343-8354
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ähnliche Vorschläge 		1988
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2 		Lee, Timothy J.. Ab initio characterization of peroxyhypochlorous acid: implications for atmospheric chemistry
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 97, No. 27 (1993), p. 6999-7002
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ähnliche Vorschläge 		1993
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3 		Malmqvist, Per Aake. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 94, No. 14 (1990), p. 5477-5482
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ähnliche Vorschläge 		1990
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4 		Lee, Timothy J.., Rendell, Alistair P.. Analytic gradients for coupled-cluster energies that include noniterative connected triple excitations: Application to cis- and trans-HONO
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 94, No. 9 (1991), p. 6229-6236
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ähnliche Vorschläge 		1991
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5 		Rendell, Alistair P.., Lee, Timothy J.. An efficient formulation and implementation of the analytic energy gradient method to the single and double excitation coupled-cluster wave function: Application to Cl2O2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 94, No. 9 (1991), p. 6219-6228
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ähnliche Vorschläge 		1991
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6 		Rendell, Alistair P.., Lee, Timothy J.. Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 101, No. 1 (1994), p. 400-408
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ähnliche Vorschläge 		1994
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7 		Lee, Timothy J.. Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 94, No. 14 (1990), p. 5463-5468
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ähnliche Vorschläge 		1990
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8 		Rendell, Alistair P. L.., Bacskay, George B.., ... An ab initio quantum chemical study of the hydrogen- and "anti''-hydrogen-bonded HF/ClF and HF/Cl2 dimers
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 1 (1987), p. 535-544
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ähnliche Vorschläge 		1987
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9 		Bacskay, George B.., Rendell, Alistair P. L.., ... Ab initio quantum chemical study of the molecular and spectroscopic (infrared and Raman) properties of sulfur dioxide: Comparison with ozone
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 89, No. 9 (1988), p. 5721-5730
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ähnliche Vorschläge 		1988
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10 		Lee, Timothy J.., Rendell, Alistair P.., ... Theoretical investigations of the structures and binding energies of Ben and Mgn(n=3–5) clusters
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 92, No. 1 (1990), p. 489-495
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ähnliche Vorschläge 		1990
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11 		Rendell, Alistair P.., Lee, Timothy J.., ... Vibrational frequencies for Be3 and Be4
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 92, No. 12 (1990), p. 7050-7056
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ähnliche Vorschläge 		1990
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12 		Lee, Timothy J.., Rendell, Alistair P.., ... Vibrations in small Mg clusters
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 9 (1990), p. 6636-6641
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ähnliche Vorschläge 		1990
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13 		Rendell, Alistair P.., Guest, Martyn F.., ... Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism
in: Journal of Computational Chemistry, in: Journal of Computational Chemistry . - New York, NY [u.a.] : Wiley, ISSN 0192-8651, ZDB-ID 1479181-x Vol. 14 (12. 1993), p. 1429-1439
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ähnliche Vorschläge 		1993
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14 		Lee, Timothy J., Rendell, Alistair P., ... The structures, binding energies and vibrational frequencies of Ca3 and Ca4 — An application of the CCSD(T) method
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 83 (1/2. 1992), p. 165-175
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ähnliche Vorschläge 		1992
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15 		Rendell, Alistair P., Lee, Timothy J., ... Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 84 (4/5. 1993), p. 271-287
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ähnliche Vorschläge 		1993
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16 		Wong, Adrian T., Harrison, Robert J., ... Parallel direct four-index transformations
in: Theoretica chimica acta , ISSN 0040-5744, Vol. 93 (6. 1996), p. 317-331
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ähnliche Vorschläge 		1996
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17 		Wong, Adrian T., Harrison, Robert J., ... Parallel direct four-index transformations
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 93 (6. 1996), p. 317-331
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ähnliche Vorschläge 		1996
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18 		Francisco, Joseph S.. Structures, Relative Stabilities, and Spectra of Isomers of HClO2
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 98, No. 22 (1994), p. 5644-5649
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ähnliche Vorschläge 		1994
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19 		Rendell, Alistair P. L.., Bacskay, George B.., ... The analytic configuration interaction gradient method: The calculation of one electron properties
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 87, No. 10 (1987), p. 5976-5986
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ähnliche Vorschläge 		1987
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20 		Langhoff, Stephen R.., Bauschlicher, Charles W.., ... Theoretical study of the radiative lifetime of the A 1∏u state of C2
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 92, No. 11 (1990), p. 6599-6603
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ähnliche Vorschläge 		1990