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Page 1
The DIRAC code for relativistic molecular calculations.
Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, Jacob CR, Knecht S, Laerdahl JK, Vidal ML, Nayak MK, Olejniczak M, Olsen JMH, Pernpointner M, Senjean B, Shee A, Sunaga A, van Stralen JNP. Saue T, et al. J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844. J Chem Phys. 2020. PMID: 32486677
At the self-consistent-field level, a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial and time reversal symmetry. DIRAC features a very general module for the calculation of molecular properties that to a large extent m …
At the self-consistent-field level, a highly original scheme, based on quaternion algebra, is implemented for the treatment of both spatial …
General Principles for the Design of Visible-Light-Responsive Photoswitches: Tetra-ortho-Chloro-Azobenzenes.
Lameijer LN, Budzak S, Simeth NA, Hansen MJ, Feringa BL, Jacquemin D, Szymanski W. Lameijer LN, et al. Angew Chem Int Ed Engl. 2020 Nov 23;59(48):21663-21670. doi: 10.1002/anie.202008700. Epub 2020 Sep 23. Angew Chem Int Ed Engl. 2020. PMID: 33462976 Free PMC article.
Molecular photoswitches enable reversible external control of biological systems, nanomachines, and smart materials. ...
Molecular photoswitches enable reversible external control of biological systems, nanomachines, and smart materials. ...
Humidity sensors printed on recycled paper and cardboard.
Mraović M, Muck T, Pivar M, Trontelj J, Pleteršek A. Mraović M, et al. Sensors (Basel). 2014 Jul 28;14(8):13628-43. doi: 10.3390/s140813628. Sensors (Basel). 2014. PMID: 25072347 Free PMC article.
Parameters of interest were capacitance and conductance of each sensor material, as well as long term behaviour. Process reversibility has also been considered. The results obtained show a mainly logarithmic response of the paper sensors, with the only exception being card …
Parameters of interest were capacitance and conductance of each sensor material, as well as long term behaviour. Process reversibility …
Altered growth conditions more than reforestation counteracted forest biomass carbon emissions 1990-2020.
Le Noë J, Erb KH, Matej S, Magerl A, Bhan M, Gingrich S. Le Noë J, et al. Nat Commun. 2021 Oct 19;12(1):6075. doi: 10.1038/s41467-021-26398-2. Nat Commun. 2021. PMID: 34667185 Free PMC article.
Here we show, following a counterfactual modelling approach based on global Forest Resource Assessments, that in 1990-2020 deforestation is the main driver of forest C emissions, partly counteracted by increased forest growth rates under altered conditions: In the hypothetical ab …
Here we show, following a counterfactual modelling approach based on global Forest Resource Assessments, that in 1990-2020 deforestation is …
Polyradical PROXYL/TEMPO Conjugates Connected by Ester/Amide Bridges: Synthesis, Physicochemical Studies, and DFT Calculations.
Gurská M, Brezová V, Šalitroš I, Švorc Ľ, Špánik I, Moncoľ J, Pavlik J, Szolcsányi P. Gurská M, et al. Chempluschem. 2021 Mar;86(3):396-405. doi: 10.1002/cplu.202000803. Chempluschem. 2021. PMID: 33645915
The examination of EPR spectra of radicals in organic solvents augmented with DFT calculations brought valuable information on the conformational dynamics and spin exchange mechanisms. Cyclic voltammetry investigations revealed (quasi)reversible electrochemical behaviour o …
The examination of EPR spectra of radicals in organic solvents augmented with DFT calculations brought valuable information on the conformat …
The effect of water on gold supported chiral graphene nanoribbons: rupture of conjugation by an alternating hydrogenation pattern.
Berdonces-Layunta A, Matěj A, Jiménez-Martín A, Lawrence J, Mohammed MSG, Wang T, Mallada B, de la Torre B, Martínez A, Vilas-Varela M, Nieman R, Lischka H, Nachtigallová D, Peña D, Jelínek P, de Oteyza DG. Berdonces-Layunta A, et al. Nanoscale. 2024 Jan 3;16(2):734-741. doi: 10.1039/d3nr02933f. Nanoscale. 2024. PMID: 38086686
The hydrogenated segments limit the electronic conjugation of the GNR, but the reduction can be reversed both by tip manipulation and annealing. Selective tip-induced dehydrogenation allowed the stabilization of radical states at the edges of the ribbons, while the anneali …
The hydrogenated segments limit the electronic conjugation of the GNR, but the reduction can be reversed both by tip manipulation and …
Choriogonadotropin positive seminoma-a clinicopathological and molecular genetic study of 15 cases.
Hes O, Pivovarcikova K, Stehlik J, Martinek P, Vanecek T, Bauleth K, Dolejsova O, Petersson F, Hora M, Perez Montiel D, Peckova K, Branzovsky J, Slouka D, Vodicka J, Kokoskova B, Matej R, Michal M. Hes O, et al. Ann Diagn Pathol. 2014 Apr;18(2):89-94. doi: 10.1016/j.anndiagpath.2013.12.004. Epub 2013 Dec 24. Ann Diagn Pathol. 2014. PMID: 24480432
Cases with completely embedded tumor mass were selected for further study and immunohistochemically examined with anti-hCG. Positive cases were further analyzed by reverse transcriptase polymerase chain reaction. Two groups of hCG-positive CSs were identified. ...
Cases with completely embedded tumor mass were selected for further study and immunohistochemically examined with anti-hCG. Positive cases w …
The early postnatal blood flow characteristics in the superior mesenteric and coeliac arteries in late preterm neonates.
Kocvarova L, Mackovicova L, Matasova K, Zibolen M. Kocvarova L, et al. J Matern Fetal Neonatal Med. 2018 Nov;31(22):3027-3032. doi: 10.1080/14767058.2017.1362553. Epub 2017 Aug 13. J Matern Fetal Neonatal Med. 2018. PMID: 28760069

RESULTS: Significant end-diastolic velocity (end-diastolic velocity (EDV)(SMA)) rise up to 24 h was documented in all patients (late preterm: -9.32 9.48 to 17.01 6.94; p < .05; term: -8 5.74 to 12.39 3.33; p < .001), associated with a conversion from negative values to posi

…
RESULTS: Significant end-diastolic velocity (end-diastolic velocity (EDV)(SMA)) rise up to 24 h was documented in all patients (late preterm …
L-type Ca2+ channel-mediated Ca2+ influx adjusts neuronal mitochondrial function to physiological and pathophysiological conditions.
Hotka M, Cagalinec M, Hilber K, Hool L, Boehm S, Kubista H. Hotka M, et al. Sci Signal. 2020 Feb 11;13(618):eaaw6923. doi: 10.1126/scisignal.aaw6923. Sci Signal. 2020. PMID: 32047116 Free PMC article.
In contrast, high LTCC-mediated Ca(2+) loads led to a switch in ATP synthase activity to reverse-mode operation. This effect, which required nitric oxide, helped to prevent mitochondrial depolarization and sustained increases in mitochondrial Ca(2+) Our findings indicate a …
In contrast, high LTCC-mediated Ca(2+) loads led to a switch in ATP synthase activity to reverse-mode operation. This effect, which r …
Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF.
Haase PAB, Doeglas DJ, Boeschoten A, Eliav E, Iliaš M, Aggarwal P, Bethlem HL, Borschevsky A, Esajas K, Hao Y, Hoekstra S, Marshall VR, Meijknecht TB, Mooij MC, Steinebach K, Timmermans RGE, Touwen AP, Ubachs W, Willmann L, Yin Y; (NL-eEDM Collaboration). Haase PAB, et al. J Chem Phys. 2021 Jul 21;155(3):034309. doi: 10.1063/5.0047344. J Chem Phys. 2021. PMID: 34293876
Polar diatomic molecules containing heavy elements experience enhanced sensitivity to parity (P) and time-reversal (T)-violating phenomena, such as the eEDM and the scalar-pseudoscalar (S-PS) interaction between the nucleons and the electrons, and are thus promising candid …
Polar diatomic molecules containing heavy elements experience enhanced sensitivity to parity (P) and time-reversal (T)-violating phen …
19 results