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Search results for: MICROPOLAR SHELL
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Mutually polarizable QM/MM model with in situ optimized localized basis functions
PublicationWe extend our recently developed quantum-mechanical/molecular mechanics (QM/MM) approach [Dziedzic et al., J. Chem. Phys. 145, 124106 (2016)] to enable in situ optimization of the localized orbitals. The quantum subsystem is described with ONETEP linear-scaling density functional theory and the classical subsystem – with the AMOEBA polarizable force field. The two subsystems interact via multipolar electrostatics and are fully...
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The Response of Selected Domestic Capital Markets on the Development of COVID-19 Pandemic – a Broader View
PublicationObjective: The study examines how the record of the first, hundredth, thousandth, ten-thousandth, one-hundred-thousandth, and millionth cases of COVID-19 affected investor behaviour in capital markets. It also looks at whether the month in which the first case was recorded in a given market affected the direction and strength of investor reactions. Lastly, it verifies whether the two announcements made by the WHO related to COVID-19...
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Ranking of ecotoxisity tests for underground water assessment using the Hasse diagram technique
PublicationThe present study deals with the novel application of the Hasse diagram technique (HDT) for the specific ranking of ecotoxicity tests capable of assessment of underground water quality. The area studied is a multi-municipal landfill in the northern Poland. The monitoring network of the landfill constitutes of 27 piezometers for underground water monitoring and two observation points at surface water courses. After sampling, chemical...
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Understanding ion–ion and ion–solvent interactions in aqueous solutions of morpholinium ionic liquids with N-acetyl-L-alaninate anion through partial molar properties and molecular dynamics simulations
PublicationAmino acid ionic liquids (AAILs) provide a low toxicity, biodegradable alternative to conventional ionic liquids, while also maintaining solubility in water. Densities and sound velocities of aqueous solutions of four amino acid ionic liquids (AAILs), based on the N-alkyl-N-methylmorpholinium ([Mor1,R], R = 2, 3, 6, 8) cation and N-acetyl-L-alaninate ([N-Ac-L-Ala]) anion were measured at T = (293.15–313.15) K and at atmospheric...
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THE STUDY OF WATER POLLUTION OF THE LOWER VISTULA RIVER BY PLASTIC PARTICLES
PublicationSince the beginning of widespread use of plastic its consumption and production has been constantly increasing. As a result of human activity part of waste ends up in our environment and is deposited in each of the elements of the biosphere. These impurities can be in the form of large elements, small particles fragmented to macroscopic level (pellets, facial scrub grains) and the microparticles visible under a microscope. Particularly...
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The molecular function of kallikrein‐related peptidase 14 demonstrates a key modulatory role in advanced prostate cancer
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Consequences of cathepsin C inactivation for membrane exposure of proteinase 3, the target antigen in autoimmune vasculitis
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Increasing the conductivity of V2O5 -TeO2 glass by crystallization: structure and charge transfer studies
PublicationIn the present paper, V2O5-TeO2 glass...
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Analysis of urinary cathepsin C for diagnosing Papillon–Lefèvre syndrome
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Outcomes of gynecologic cancer surgery during the COVID-19 pandemic: an international, multicenter, prospective CovidSurg-Gynecologic Oncology Cancer study
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Effect of COVID-19 pandemic lockdowns on planned cancer surgery for 15 tumour types in 61 countries: an international, prospective, cohort study
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40th EASD Annual Meeting of the European Association for the Study of Diabetes
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