| 1. |
- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 2. |
- Cunningham, LK, et al.
(författare)
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Reconstructions of surface ocean conditions from the North East Atlantic and Nordic Seas during the last Millennium
- 2013
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Ingår i: The Holocene. - : SAGE Publications. - 0959-6836 .- 1477-0911. ; 23:7, s. 921-935
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Tidskriftsartikel (refereegranskat)abstract
- We undertake the first comprehensive effort to integrate North Atlantic marine climate records for the last millennium, highlighting some key components common within this system at a range of temporal and spatial scales. In such an approach, careful consideration needs to be given to the complexities inherent to the marine system. Composites therefore need to be hydrographically constrained and sensitive to both surface water mass variability and three-dimensional ocean dynamics. This study focuses on the northeast (NE) North Atlantic Ocean, particularly sites influenced by the North Atlantic Current. A composite plus regression approach is used to create an inter-regional NE North Atlantic reconstruction of sea surface temperature (SST) for the last 1000 years. We highlight the loss of spatial information associated with large-scale composite reconstructions of the marine environment. Regional reconstructions of SSTs off the Norwegian and Icelandic margins are presented, along with a larger-scale reconstruction spanning the NE North Atlantic. The latter indicates that the ‘Medieval Climate Anomaly’ warming was most pronounced before ad 1200, with a long-term cooling trend apparent after ad 1250. This trend persisted until the early 20th century, while in recent decades temperatures have been similar to those inferred for the ‘Medieval Climate Anomaly’. The reconstructions are consistent with other independent records of sea-surface and surface air temperatures from the region, indicating that they are adequately capturing the climate dynamics of the last millennium. Consequently, this method could potentially be used to develop large-scale reconstructions of SSTs for other hydrographically constrained regions.
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| 3. |
- Gunnarsson Sarius, Niklas, 1976-, et al.
(författare)
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Influence of ultrasound and cathode rotation on the formation of intrinsic stress in Ni films during electrodeposition
- 2011
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Ingår i: Transactions of the Institute of Metal Finishing. - : Institute of Metal Finishing. - 0020-2967 .- 1745-9192. ; 89:3, s. 137-142
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Tidskriftsartikel (refereegranskat)abstract
- The influence of 25 kHz ultrasound and cathode rotation during electroplating of Ni films on Si wafers has been studied with respect to intrinsic stress formation. Current densities from 1.6 A dm-2 up to 28.3 A dm-2 were used in an additive-free Ni sulphamate electrolyte. In general more efficient agitation by either ultrasound or cathode rotation was found to reduce intrinsic stress towards compressive levels compared to conventional agitation with an electrolyte circulation pump. Further more, intrinsic stresses become less dependent on changes in current density. The latter effect is most pronounced for ultrasonic agitation. Structure analysis of samples deposited by ultrasonic agitation show dense deposits with initially smaller grains at high ultrasonic effect. Locally increased temperature at the substrates surface could be an important effect of ultrasound agitation.
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| 4. |
- Sarius, N.G., et al.
(författare)
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Electroplating of nickel in grooves under the influence of low and medium frequency ultrasound
- 2011
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Ingår i: Journal for Electrochemistry and Plating Technology. - 1866-7406. ; 1:3, s. 19-28
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Tidskriftsartikel (refereegranskat)abstract
- The effect of ultrasonics on filling properties has been studied by Ni electroplating from a sulphamate electrolyte in high aspect ratio grooves. The experiments have been performed with two different modes of ultrasound: a) 25 kHz ultrasound with an effect of 225 W directed perpendicular to the substrate surface; b) ultrasonic standing waves of 100 kHz and 400 kHz parallel to the substrate surface. It was found that both methods improve the filling in grooves that are between 0.35 and 1 mm wide with aspect ratios between 0.6 and 3, compared to electroplating with conventional agitation. Under the investigated conditions the 400 kHz standing wave parallel to the surface was most efficient to improve filling of grooves.
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| 5. |
- Sarius, N.G., et al.
(författare)
-
Influence of ultrasound and cathode rotation on the formation of intrinsic stress in Ni films during electrodeposition
- 2011
-
Ingår i: Transactions of the Institute of Metal Finishing. - 0020-2967 .- 1745-9192. ; 89:3, s. 137-142
-
Tidskriftsartikel (refereegranskat)abstract
- The influence of 25 kHz ultrasound and cathode rotation during electroplating of Ni films on Si wafers has been studied with respect to intrinsic stress formation. Current densities from 1·6 up to 28·3 A dm−2 were used in an additive free Ni sulphamate electrolyte. In general, more efficient agitation by either ultrasound or cathode rotation was found to reduce intrinsic stress towards compressive levels compared with conventional agitation with an electrolyte circulation pump. Furthermore, intrinsic stresses become less dependent on changes in current density. The latter effect is most pronounced for ultrasonic agitation. Structure analysis of samples deposited by ultrasonic agitation shows dense deposits with initially smaller grains at high ultrasonic effect. Locally increased temperature at the substrate surface could be an important effect of ultrasound agitation.
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| 6. |
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