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Roger D. Amos

Veröffentlichungen von Roger D. Amos zu Simandiras, Emmanuel D. ->
weitere Veröffentlichungen von Roger D. Amos:
Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene (1988)
Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde (1988)
A theoretical study of the reaction of ground-state silicon with ethylene and acetylene (1990)
Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory (1993)
Vibrational properties of (R)-methylthiirane from Møller–Plesset perturbation theory (1990)
A study of O3, S3, CH2, and Be2 using Kohn–Sham theory with accurate quadrature and large basis sets (1993)
Large basis set calculations using Brueckner theory (1994)
The use of symmetry in direct Møller-Plesset second-order calculations (1993)
The effect of basis set and electron correlation on the predicted electrostatic interactions of peptides (1992)
Structure and vibrational frequencies of diazomethylene (CNN) and diazasilene (SiNN) using nonlocal density functional theory (1993)
On the necessity of f basis functions for bending frequencies (1988)
Nuclear shielding constants by density functional theory with gauge including atomic orbitals (2000)
The vibrational circular dichroism of dimethylcyclopropane in the C–H stretching region (1988)
Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride (1990)
Projected unrestricted Møller–Plesset second-order energies and gradients (1990)
Veröffentlichungen zu Simandiras, Emmanuel D.
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1
Simandiras, Emmanuel D.. Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde
In: American Chemical Society: Journal of the American Chemical Society. - Washington, DC : American Chemical Society, ISSN 1520-5126, Vol. 110, No. 5 (1988), p. 1388-1393
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1988
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2
Simandiras, Emmanuel D.. Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene
In: The journal of physical chemistry . - Washington, DC : American Chemical Society, Vol. 92, No. 7 (1988), p. 1739-1742
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1988
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3
Alberts, Ian L., Handy, Nicholas C., ... The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO, CO2 and N2O
in: Theoretical chemistry accounts , ISSN 1432-2234, Vol. 74 (5. 1988), p. 415-428
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1988
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4
Simandiras, Emmanuel D.., Rice, Julia E.., ... On the necessity of f basis functions for bending frequencies
In: The Journal of Chemical Physics. - College Park, Md. : Inst., ISSN 1089-7690, Vol. 88, No. 5 (1988), p. 3187-3195
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1988