Ab initio

Bak, Keld L.; Hansen, Aage E.; Ruud, Kenneth; Helgaker, Trygve; Olsen, Jeppe; Jørgensen, Poul

doi:10.1007/s002140050082

Cited by 58 publications

(94 citation statements)

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“…In all three birds, RA neurons failed to show auditory responses while the animals were awake but exhibited strong auditory responses after the animals were anesthetized (13). Rates of ongoing activity declined and neurons commenced to burst as animals were anesthetized; this trend followed the differences comparing awake, freely moving animals and anesthetized animals (14). Particularly compelling are the three cases, one per animal, where a single unit was maintained while the bird was anesthetized, showing the decrease in ongoing rate, increase in bursting, and the emergence of auditory responses at the single cell level over the short time interval as the anesthetic took effect (Fig.…”

Section: Figmentioning

confidence: 88%

“…Reports of different swimming behavior displayed by strains of marine bacteria (13) pose the question of whether the model is widely applicable. To test this, we studied swimming behavior of bacteria from seawater enrichments under conditions of low oxygen saturation (14), where they were observed to form clusters around algae producing oxygen (Fig. 1C).…”

Section: Figmentioning

confidence: 99%

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Behavioral State Modulation of Auditory Activity in a Vocal Motor System

Dave

Margoliash

1998

Science

223

162

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). As in assigning atomic charges, there is some ambiguity in defining atomic contributions to GЈ. Here, we divide off-diagonal terms equally between participant atoms. 29. M. J. Firsch et al., Gaussian 94, rev. C.2 (1995), and the basis sets used in the Gaussian program library. 30. The computed specific rotation angle for (R)-2-methyloxirane with the CADPAC program is 24 compared with an experimental value of 14.0, and the computed specific rotation angle for trans-(2R,3R)-dimethyloxirane is 45 compared with an experimental value of 58.8. The computed molar rotation angle for (S)-fluorooxirane is -36.

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Section: Figmentioning

confidence: 88%

Section: Figmentioning

confidence: 99%

Behavioral State Modulation of Auditory Activity in a Vocal Motor System

Dave

Margoliash

1998

Science

223

162

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“…See Ref. 42 for a corresponding RPA implementation. However, the accurate determination of excitation energies demands rather large basis sets.…”

Section: ͑3͒mentioning

confidence: 99%

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Autschbach

Ziegler

Gisbergen³

et al. 2002

The Journal of Chemical Physics

413

330

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We report the implementation of the computation of rotatory strengths, based on time-dependent density functional theory, within the Amsterdam Density Functional program. The code is applied to the simulation of circular dichroism spectra of small and moderately sized organic molecules, such as oxiranes, aziridines, cyclohexanone derivatives, and helicenes. Results agree favorably with experimental data, and with theoretical results for molecules that have been previously investigated by other authors. The efficient algorithms allow for the simulation of CD spectra of rather large molecules at a reasonable accuracy based on first-principles theory. The choice of the Kohn-Sham potential is a critical issue. It is found that standard gradient corrected functionals often yield the correct shape of the spectrum, but the computed excitation energies are systematically underestimated for the samples being studied. The recently developed exchange-correlation potentials ''GRAC'' and ''SAOP'' often yield much better agreement here with experiments for the excitation energies. The rotatory strengths of individual transitions are usually improved by these potentials as well.

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“…36 in Ref. [53], and this form of the magnetic dipole operator is recovered in our Lagrangian approach. [38] 2.3.…”

Section: Basis Sets and Gauge Origin-independencementioning

confidence: 81%

Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals

2016

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We present the first gauge-origin independent calculations of the circular intensity difference (CID) in electric-field-induced second-harmonic generation (EFISHG), including all contributions up to the electric-quadrupole-magnetic-dipole level.A recursive, open-ended response theory framework in combination with the use of London atomic orbitals allows us to ensure gauge-origin independent results. We apply this approach to study EFISHG-CID in a collection of chiral amino acids. We demonstrate that diffuse polarizing basis functions are critical in order to obtain accurate CIDs, and that a basis set of at least aug-cc-pVTZ quality is needed in order to obtain results close to the basis-set limit. The use of London orbitals does not lead to significantly faster basis set convergence, although the improved basis set convergence allows the aug-cc-pVDZ basis set to be used with some confidence for larger molecules.

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Ab initio

Cited by 58 publications

References 0 publications

Behavioral State Modulation of Auditory Activity in a Vocal Motor System

Behavioral State Modulation of Auditory Activity in a Vocal Motor System

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitals

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