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BMC PUBLIC HEALTH, ISSN 1471-2458, 11/2019, Volume 19, Issue 1, pp. 1 - 9
Background In the winter of 2016-2017, the number of deaths recorded in the north-west Europe was significantly higher than that in previous years. This spike... 
Natural mortality | POPULATION | EUROPEAN CITIES | Cardiovascular mortality | SUSCEPTIBILITY | Low ambient temperature | Case-crossover | CASE-CROSSOVER ANALYSIS | AIR-POLLUTION | PUBLIC, ENVIRONMENTAL & OCCUPATIONAL HEALTH | NINO-SOUTHERN OSCILLATION | Influenza | PM2.5 | TIME-SERIES | Air pollution | Respiratory mortality | ASSOCIATION | PARTICULATE MATTER
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 05/2014, Volume 20, Issue 20, pp. 5967 - 5976
Journal Article
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 03/2018, Volume 24, Issue 14, pp. 3512 - 3519
Density Functional Theory and time‐dependent (TD) DFT calculations were carried out for recently reported 4,4‐difluoro‐4‐bora‐3a,4a‐diaza‐s‐indacene... 
oxidation | reaction mechanisms | density functional calculations | photochemistry | sensitizers | Tocopherols | Bisphenol-A | Photochemotherapy | Analysis | Cancer | Energy gap | Photodynamic therapy | Wavelengths | Photosensitization | Electron transfer | Density functional theory | Qualitative analysis | Oxidation | Tocopherol | Tissues
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2018, Volume 24, Issue 38, pp. 9572 - 9580
The elucidation of the mechanism by which the reduction of coordinatively saturated PtIV prodrugs occurs, leading to the release of the two axial ligands, is... 
drug development | density functional calculations | drug delivery | prodrugs | redox chemistry | Drugs | Drug delivery systems | Aspirin | Analysis | Vitamin C | Models | Vehicles | Prodrugs | Ascorbic acid | Reducing agents | Chemical compounds | Ammonia | Reduction | Acids | Computation | Platinum | Computer applications | Ligands | Biomolecules
Journal Article
Food Chemistry, ISSN 0308-8146, 2011, Volume 125, Issue 2, pp. 288 - 306
In this review, we present a summary of the research work performed so far using high accuracy quantum chemical methods on polyphenolic antioxidant compounds.... 
Flavonoids | BDE | Acidities | DFT | Natural antioxidants | Metal complexes | IP | SEMIEMPIRICAL METHODS | FOOD SCIENCE & TECHNOLOGY | AB-INITIO | PHENOLIC ANTIOXIDANTS | GAUSSIAN-TYPE BASIS | DISSOCIATION ENTHALPIES | O-H BOND | NUTRITION & DIETETICS | AM1 PARAMETERS | SCAVENGING ACTIVITY | GAS-PHASE ACIDITIES | CHEMISTRY, APPLIED | DENSITY-FUNCTIONAL THEORY | Antioxidants | Polyphenols | Isoflavones
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2017, Volume 23, Issue 55, pp. 13742 - 13753
Organophosphate‐degrading enzyme from Agrobacterium radiobacter P230 exhibits promiscuity, not only in the reactions it catalyzes, but also in the metals it... 
catalysis | enzymes | computational chemistry | promiscuity | density functional theory | Phosphates | Hydrolysis | Enzymes | Analysis | Density functionals | Catalysis | Activation energy | Phosphotriesterase | Metals | Agrobacterium radiobacter | Chemical reactions | Reaction mechanisms | Phosphodiesterase
Journal Article
Angewandte Chemie, ISSN 0044-8249, 03/2019, Volume 131, Issue 12, pp. 4016 - 4020
The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane (H3BNH3, AB) has attracted... 
Ammoniakboran | Computerchemie | Reaktionsmechanismen | Dehydrierung | Quantenchemie | Molecular dynamics | Ammonia | Hydrogen | Dehydrogenation | Analysis | Hydrogen storage materials | Hydrogen storage | Computer simulation | Solid state | Diborane | Dynamic tests | Hydrogen production | Clean energy | Hydrogen ion concentration | Solid phases | Energy storage
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2017, Volume 23, Issue 36, pp. 8652 - 8657
Lanthanides are an example of nonbiogenic metal species and have been widely used in crystallographic and spectroscopic studies to probe Mg2+/Ca2+ binding... 
density functional calculation | catalytic mechanism | methanol dehydrogenase | cerium | potential energy surface | Cerium | Enzymes | Metalloproteins | Force and energy | Methanol
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2016, Volume 22, Issue 27, pp. 9162 - 9168
RuII−PtII complexes are a class of bioactive molecules of interest as anticancer agents that combine a light‐absorbing chromophore with a cisplatin‐like unit.... 
density functional calculations | ruthenium | platinum | cancer | photophysics | Spin coupling | Care and treatment | Chromophores | Photochemotherapy | Analysis | Cancer | Ligands | Pharmaceutical industry | Metals
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2016, Volume 22, Issue 27, pp. 9034 - 9034
United against cancer: RuII−PtII complexes are a class of bioactive molecules that are of interest as anticancer agents. They are obtained by combining a... 
density functional calculations | ruthenium | platinum | cancer | photophysics | Ligands | Metals | Cancer
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 03/2019, Volume 58, Issue 12, pp. 3976 - 3980
Journal Article