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- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: Wiley Interdisciplinary Reviews. Computational Molecular Science. - : Wiley. - 1759-0876. ; 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. |
- Gudeika, D., et al.
(författare)
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Flexible diphenylsulfone versus rigid dibenzothiophene-dioxide as acceptor moieties in donor-acceptor-donor TADF emitters for highly efficient OLEDs
- 2020
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Ingår i: Organic electronics. - : Elsevier. - 1566-1199 .- 1878-5530. ; 83
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Tidskriftsartikel (refereegranskat)abstract
- Flexible versus rigid molecular structures of donor-acceptor-donor type compounds are investigated with respect to efficiency of thermally activated delayed fluorescence (TADF) by theoretical and experimental approaches. Three highly efficient TADF emitters based on flexible diphenylsulfone and rigid dibenzothiophene-dioxide as acceptor units and di-tert-butyldimethyldihydroacridine as donor moiety were designed and synthesized. Despite they showed similar singlet-triplet splitting (0.01–0.02 eV) and high photoluminescence quantum yields in appropriate hosts, maximum external quantum efficiencies as different as 24.1 and 15.9/19.4% were obtained for organic light emitting devices based on these emitters with, respectively, flexible and rigid molecular structures. The high efficiency of the light-emitting compounds with the flexible molecular structure could be traced to the bi-configurational nature of the lowest singlet and triplet states resulting in higher spin-orbit coupling than for molecules with rigid structures. All derivatives showed bipolar charge transport character. High device efficiency with electron mobility of 3 × 10−5 cm2V−1s−1 and hole mobility of 1.3 × 10−4 cm2V−1s−1 at the electric field of 5 × 105 Vcm−1 was recorded for the layer of para-disubstituted diphenylsulfone with flexible molecular structure. This TADF emitter showed an excellent performance in the organic light emitting device, exhibiting a maximum current efficiency, power efficiency, and external quantum efficiency of 61.1 cdA-1, 64.0 lmW−1, and 24.1%, respectively.
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| 3. |
- Jonkman, Nini H., et al.
(författare)
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Do self-management interventions work in patients with heart failure? An individual patient data meta-analysis
- 2016
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Ingår i: Circulation. - : Lippincott Williams & Wilkins. - 0009-7322 .- 1524-4539. ; 133:12, s. 1189-1198
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Tidskriftsartikel (refereegranskat)abstract
- BACKGROUND: -Self-management interventions are widely implemented in care for patients with heart failure (HF). Trials however show inconsistent results and whether specific patient groups respond differently is unknown. This individual patient data meta-analysis assessed the effectiveness of self-management interventions in HF patients and whether subgroups of patients respond differently.METHODS AND RESULTS: -Systematic literature search identified randomized trials of self-management interventions. Data of twenty studies, representing 5624 patients, were included and analyzed using mixed effects models and Cox proportional-hazard models including interaction terms. Self-management interventions reduced risk of time to the combined endpoint HF-related hospitalization or all-cause death (hazard ratio [HR], 0.80; 95% confidence interval [CI], 0.71-0.89), time to HF-related hospitalization (HR, 0.80; 95%CI, 0.69-0.92), and improved 12-month HF-related quality of life (standardized mean difference 0.15; 95%CI, 0.00-0.30). Subgroup analysis revealed a protective effect of self-management on number of HF-related hospital days in patients <65 years (mean number of days 0.70 days vs. 5.35 days; interaction p=0.03). Patients without depression did not show an effect of self-management on survival (HR for all-cause mortality, 0.86; 95%CI, 0.69-1.06), while in patients with moderate/severe depression self-management reduced survival (HR, 1.39; 95%CI, 1.06-1.83, interaction p=0.01).CONCLUSIONS: -This study shows that self-management interventions had a beneficial effect on time to HF-related hospitalization or all-cause death, HF-related hospitalization alone, and elicited a small increase in HF-related quality of life. The findings do not endorse limiting self-management interventions to subgroups of HF patients, but increased mortality in depressed patients warrants caution in applying self-management strategies in these patients.
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| 4. |
- Jonkman, Nini H., et al.
(författare)
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What Are Effective Program Characteristics of Self-Management Interventions in Patients With Heart Failure? : An Individual Patient Data Meta-analysis
- 2016
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Ingår i: Journal of Cardiac Failure. - : Elsevier BV. - 1071-9164 .- 1532-8414. ; 22:11, s. 861-871
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Tidskriftsartikel (refereegranskat)abstract
- Background To identify those characteristics of self-management interventions in patients with heart failure (HF) that are effective in influencing health-related quality of life, mortality, and hospitalizations.Methods and Results Randomized trials on self-management interventions conducted between January 1985 and June 2013 were identified and individual patient data were requested for meta-analysis. Generalized mixed effects models and Cox proportional hazard models including frailty terms were used to assess the relation between characteristics of interventions and health-related outcomes. Twenty randomized trials (5624 patients) were included. Longer intervention duration reduced mortality risk (hazard ratio 0.99, 95% confidence interval [CI] 0.97–0.999 per month increase in duration), risk of HF-related hospitalization (hazard ratio 0.98, 95% CI 0.96–0.99), and HF-related hospitalization at 6 months (risk ratio 0.96, 95% CI 0.92–0.995). Although results were not consistent across outcomes, interventions comprising standardized training of interventionists, peer contact, log keeping, or goal-setting skills appeared less effective than interventions without these characteristics.Conclusion No specific program characteristics were consistently associated with better effects of self-management interventions, but longer duration seemed to improve the effect of self-management interventions on several outcomes. Future research using factorial trial designs and process evaluations is needed to understand the working mechanism of specific program characteristics of self-management interventions in HF patients.
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| 8. |
- Zhao, X., et al.
(författare)
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Persistent radical pairs trigger nano-gold to highly efficiently and highly selectively drive the value-added conversion of nitroaromatics
- 2021
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Ingår i: Chem Catalysis. - : Elsevier BV. - 2667-1107 .- 2667-1093. ; 1:5, s. 1118-1132
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Tidskriftsartikel (refereegranskat)abstract
- The development of advanced catalyst materials capable of efficiently capturing solar energy to drive the beneficial conversion of chemicals is a key part of the blueprint for “liquid sunlight.” Here, highly dispersed ultrafine nano-Au (B/TPTH3@Au) was anchored in situ on B/TPTH3 formed by alternate cross-linking of closo-[B12H12]2− and protonated 2,4,6-tris(4-pyridyl)-1,3,5-triazine. B/TPTH3@Au is an outstanding heterogeneous photocatalyst that converts low-value-added nitroaromatics into high-value-added azoaromatics. Compared with the slow kinetics of previous catalysts, the time required for the conversion of nitroaromatics to azoaromatics driven by B/TPTH3@Au is reduced by at least 10 times. These improvements could be derived from the synergy between the carrier B/TPTH3 (as a stable radical pair) and the nano-gold, including continuous electron transport in the functional carrier B/TPTH3 and the anchoring of highly dispersed ultrafine nano-Au with a strong localized surface plasmon resonance effect.
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