| 1. |
|
|
| 2. |
|
|
| 3. |
|
|
| 4. |
|
|
| 5. |
|
|
| 6. |
|
|
| 7. |
|
|
| 8. |
|
|
| 9. |
|
|
| 10. |
- Aidas, Kestutis, et al.
(författare)
-
The Dalton quantum chemistry program system
- 2014
-
Ingår i: WIREs Computational Molecular Science. - : Wiley. - 1759-0876 .- 1759-0884. ; 4:3, s. 269-284
-
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.
|
|
| 11. |
- Donia, Marco, et al.
(författare)
-
Acquired immune resistance follows complete tumor regression without loss of target antigens or IFNγ signaling
- 2017
-
Ingår i: Cancer Research. - 0008-5472. ; 77:17, s. 4562-4566
-
Tidskriftsartikel (refereegranskat)abstract
- Cancer immunotherapy can result in durable tumor regressions in some patients. However, patients who initially respond often experience tumor progression. Here, we report mechanistic evidence of tumoral immune escape in an exemplary clinical case: a patient with metastatic melanoma who developed disease recurrence following an initial, unequivocal radiologic complete regression after T-cell–based immunotherapy. Functional cytotoxic T-cell responses, including responses to one mutant neoantigen, were amplified effectively with therapy and generated durable immunologic memory. However, these immune responses, including apparently effective surveillance of the tumor mutanome, did not prevent recurrence. Alterations of the MHC class I antigen-processing and presentation machinery (APM) in resistant cancer cells, but not antigen loss or impaired IFNγ signaling, led to impaired recognition by tumor-specific CD8þ T cells. Our results suggest that future immunotherapy combinations should take into account targeting cancer cells with intact and impaired MHC class I–related APM. Loss of target antigens or impaired IFNγ signaling does not appear to be mandatory for tumor relapse after a complete radiologic regression. Personalized studies to uncover mechanisms leading to disease recurrence within each individual patient are warranted.
|
|
| 12. |
- Fedorova, Irina, et al.
(författare)
-
Analyzing Boron in 9-12% Chromium Steels Using Atom Probe Tomography
- 2019
-
Ingår i: Microscopy and Microanalysis. - 1435-8115 .- 1431-9276. ; 25:2, s. 462-469
-
Tidskriftsartikel (refereegranskat)abstract
- Microscopy Society of America 2019. Small additions of boron can remarkably improve the long-term creep resistance of 9-12% Cr steels. The improvement has been attributed to boron segregation to grain boundaries during quenching, and subsequent boron incorporation into certain families of precipitates during tempering. However, the detailed mechanisms are not yet fully understood. Atom probe tomography (APT) is an excellent technique for gaining insights into boron distribution, however, in order to acquire accurate analysis of boron in 9-12% Cr steels using APT, there are several key challenges. In order to better understand and address these challenges, we developed a novel method for site-specific APT specimen preparation, which enables convenient preparation of specimens containing specifically selected grain boundaries positioned approximately perpendicular to the axis of the APT tip. Additionally, when analyzing boron at boundaries and in carbides (as diluted solute) and borides, a widening of the profile of boron distribution compared to other elements was repeatedly observed. This phenomenon is particularly analyzed and discussed in light of the evaporation field of different elements. Finally, the possible effects of detector dead-time on quantitative analysis of boron in metal borides are discussed. A simple method using 10B correction was used to obtain good quantification.
|
|
| 13. |
- Fedorova, I., et al.
(författare)
-
Fine (Cr,Fe)2B borides on grain boundaries in a 10Cr–0.01B martensitic steel
- 2018
-
Ingår i: Scripta Materialia. - : Elsevier BV. - 1359-6462. ; 156, s. 124-128
-
Tidskriftsartikel (refereegranskat)abstract
- A 10Cr creep resistant martensitic steel with 108 ppm B was normalized at 1100 °C for 1 h and air cooled. Fine (Cr,Fe)2B borides were observed on the majority of prior austenite grain boundaries, all of which were high angle boundaries, as revealed by EBSD-based reconstruction of parent austenite grains. Some high angle boundaries including twin boundaries were boride-free. Segregation of boron to austenite grain boundaries during slow cooling from 1100 °C led to boride nucleation and growth. Their size increased with decreasing cooling rate. Borides were verified by atom probe tomography, auger spectroscopy, transmission and scanning electron microscopy.
|
|
| 14. |
- Fedorova, I., et al.
(författare)
-
On the non-equilibrium segregation of Boron in 9-12%Cr steels
- 2017
-
Ingår i: 4th International ECCC Creep & Fracture Conference.
-
Konferensbidrag (refereegranskat)abstract
- The addition of only 20-150 ppm of boron to martensitic 9-12%Cr steels has a strong enhancing effect on their creep strength, and boron-added martensitic creep strength enhanced steels have been introduced in power plant constructions. Boron is found to redistribute in the martensitic steels during cooling after normalizing in a non-equilibrium segregation process. In this work we attempt to quantify boron segregation during solution treatment in a martensitic 9%Cr steel containing 108 ppm of boron by atom probe tomography and transmission electron microscopy. The investigated material was a solution treated at 1100C for 1 h and cooled in air. Plate-like boride of Cr2B was found on a prior austenite grain boundary (PAGB). The distribution of B, Cr, Fe, Co, Mo, C and other elements in boride and matrix was quantified. Boron is considered to segregate onto PAGBs by non-equilibrium mechanism.
|
|
| 15. |
- Matus, M., et al.
(författare)
-
Key Comparison EURAMET.L-K1.2011 Measurement of gauge blocks by interferometry
- 2016
-
Ingår i: Metrologia. - 0026-1394 .- 1681-7575. ; 53:1A
-
Tidskriftsartikel (refereegranskat)abstract
- The key comparison EURAMET.L-K1.2011 on gauge blocks was carried out in the framework of a EURAMET project starting in 2012 and ending in 2015. It involved the participation of 24 National Metrology Institutes from Europe and Egypt, respectively. 38 gauge blocks of steel and ceramic with nominal central lengths between 0.5 mm and 500 mm were circulated. The comparison was conducted in two loops with two sets of artifacts. A statistical technique for linking the reference values was applied. As a consequence the reference value of one loop is influenced by the measurements of the other loop although they did not even see the artifacts of the others. This influence comes solely from three "linking laboratories" which measure both sets of artifacts. In total there were 44 results were not fully consistent with the reference values. This represents 10% of the full set of 420 results which is a considerable high number. At least 12 of them are clearly outliers where the participants have been informed by the pilot as soon as possible. The comparison results help to support the calibration and measurement capabilities (CMCs) of the laboratories involved in the CIPM MRA.
|
|
