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Dylan Jayatilaka

Veröffentlichungen von Dylan Jayatilaka zu Jayatilaka, Dylan. ->
weitere Veröffentlichungen von Dylan Jayatilaka:
Electron spin resonance g tensors from general Hartree–Fock calculations (1998)
Open-shell coupled-cluster theory (1993)
Implications of unitary invariance for gradient theory (1992)
Wavefunctions derived from experiment. II. A wavefunction for oxalic acid dihydrate (2001)
Wavefunctions derived from experiment. I. Motivation and theory (2001)
A theoretical study of the polarized neutron scattering from Cs3CoCl5 (2001)
An ab initio calculation of magnetic structure factors for Cs3CoCl5 including spin–orbit and finite magnetic field effects (1995)
A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules (1997)
Anharmonic corrections to vibrational transition intensities (1990)
The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3 (1990)
Higher analytic derivatives. II. The fourth derivative of self-consistent-field energy (1991)
Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum (1992)
Open-shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons (1994)
Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy (1991)
Veröffentlichungen zu Jayatilaka, Dylan.
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1
Jayatilaka, Dylan Electron spin resonance g tensors from general Hartree–Fock calculations
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 108, No. 18 (1998), p. 7587-7594
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1998
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2
Jayatilaka, Dylan., Lee, Timothy J.. Open-shell coupled-cluster theory
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 98, No. 12 (1993), p. 9734-9747
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1993
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3
Jayatilaka, Dylan., Handy, Nicholas C.. Implications of unitary invariance for gradient theory
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 42 (3. 1992), p. 445-458
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1992
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4
Grimwood, Daniel J.., Jayatilaka, Dylan. Wavefunctions derived from experiment. II. A wavefunction for oxalic acid dihydrate
in: Acta crystallographica. - [S.l.] : IUCR, ISSN 1600-5724, Vol. 57, No. 1 (2001), p. 87-100
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2001
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5
Jayatilaka, Dylan., Grimwood, Daniel J.. Wavefunctions derived from experiment. I. Motivation and theory
in: Acta crystallographica. - [S.l.] : IUCR, ISSN 1600-5724, Vol. 57, No. 1 (2001), p. 76-86
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2001
An experimental wavefunction is one that has an assumed form and that is also fitted to experimental measurements according to some well defined procedure. In this paper, the concept of extracting wavefunctions from experimental data is critically examined and past efforts are reviewed. In... mehr
beteiligte Personen: Jayatilaka, Dylan. , Grimwood, Daniel J..
Erschienen: 2001.
Serie: Crystallography Journals Online : IUCR Backfile Archive 1948-2001 [Dig. Serial]
Schlagwörter:
URL: http://dx.doi.org/10.1107/S0108767300013155
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6
Li, Zucheng., Jayatilaka, Dylan., ... A theoretical study of the polarized neutron scattering from Cs3CoCl5
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 114, No. 6 (2001), p. 2687-2697
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2001
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7
Wolff, Stephen K.., Jayatilaka, Dylan., ... An ab initio calculation of magnetic structure factors for Cs3CoCl5 including spin–orbit and finite magnetic field effects
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 103, No. 11 (1995), p. 4562-4571
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1995
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8
Lee, Timothy J., Bauschlicher Jr., Charles W., ... A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules
Vol. 97 (1/4. 1997), p. 185-194
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1997
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9
Willetts, Andrew. Anharmonic corrections to vibrational transition intensities
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 94, No. 14 (1990), p. 5608-5616
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1990
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10
Green, William H.., Jayatilaka, Dylan., ... The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 93, No. 7 (1990), p. 4965-4981
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1990
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11
Maslen, Paul E.., Jayatilaka, Dylan., ... Higher analytic derivatives. II. The fourth derivative of self-consistent-field energy
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 95, No. 10 (1991), p. 7409-7417
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1991
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12
Maslen, Paul E.., Handy, Nicholas C.., ... Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 97, No. 6 (1992), p. 4233-4254
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1992
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13
Lee, Timothy J.., Rendell, Alistair P.., ... Open-shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 100, No. 10 (1994), p. 7400-7409
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1994
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14
Colwell, Susan M.., Jayatilaka, Dylan., ... Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy
in: International Journal of Quantum Chemistry, in: International Journal of Quantum Chemistry . - New York, NY : Wiley, ISSN 0020-7608, ZDB-ID 1475014-4 Vol. 40 (2. 1991), p. 179-199
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1991