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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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Hybrid P3HT: PCBM/GaN nanowire/Si cascade heterojunction for photovoltaic application
PublicationPoly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) are commonly used for the fabrication of organic photovoltaics (OPV). Efficiency limitations of OPVs could be circumvented by incorporation of inorganic nanostructures into organic blends. Again, integration of organic solar cells with well-developed silicon photovoltaic technology is ultimately desirable. In present work, GaN nanowires with diameters...
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Catalytic Mechanism of Non-Target DNA Cleavage in CRISPR-Cas9 Revealed by Ab Initio Molecular Dynamics
PublicationCRISPR-Cas9 is a cutting-edge genome editing technology, which uses the endonuclease Cas9 to introduce mutations at desired sites of the genome. This revolutionary tool is promising to treat a myriad of human genetic diseases. Nevertheless, the molecular basis of DNA cleavage, which is a fundamental step for genome editing, has not been established. Here, quantum–classical molecular dynamics (MD) and free energy methods are used...
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Electromodulation of photoluminescence in vacuum-evaporated films of bathocuproine
PublicationElectric field-modulated photoluminescence (EML) was measured in vacuum-evaporated films of bathocuproine (BCP), electron-transporting material commonly used in organic light-emitting diodes (OLEDs). The external electric field of 106 V/cm strength decreases long-wavelength photoluminescence (PL) up to 10% but the same effect on short-wavelength PL is above one order of magnitude smaller. The distinctive difference between the...
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Triplet Formation and Triplet‐Triplet Annihilation Upconversion in Iodine Substituted Non‐Orthogonal BODIPY‐Perylene Dyads
PublicationBODIPY-perylene dyads have emerged as useful metal free sensitizers for triplet-triplet annihilation upconversion (TTAUC), these dyads are capable of efficient triplet generation via spinorbit charge transfer intersystem crossing (SOCT-ISC). This important route to triplet formation requires dyads in which two moieties are oriented perpendicular to each other. In this contribution, we give a deeper insight on the behavior of recently...
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Diversity of fecal coliforms and their antimicrobial resistance patterns in wastewater treatment model plant.
PublicationThe occurrence of resistance patterns among wastewater fecal coliforms was determined in the study. Susceptibility of the isolates was tested against 19 antimicrobial agents: aminoglycosides, aztreonam, carbapenems, cephalosporines, b-lactam/b-lactamase inhibitors, penicillines, tetracycline, trimethoprim/sulfamethoxazole, and fluoroquinolones. Additionally the removal of resistant isolates was evaluated in the laboratory-scale...
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Atimicrobial Resistance of Enterococcus spp. in Muncipal wasterwater Treatment Plant - Model Study
PublicationIn this study the removal of resistant Enterococcus spp. was evaluated using the laboratory-scale wastewater treatment model plant (M-WWTP), designed as a multiphase (anaerobic, anoxic and aerobic) system (Q = 27 dm3 per day) and continuously supplied with the wastewater obtained from the full-scale WWTP, after grid. The activated sludge from the secondary clarifier was recirculated to the anaerobic chamber (with the ratio equal...
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Wpływ dodatku odcieków składowiskowych do oczyszczonych ścieków komunalnych na wielkość frakcji ChZT
PublicationPraca przedstawia wyniki badań obejmujących analizę wpływu dodatku odcieków pochodzących ze składowiska odpadów komunalnych na frakcję ChZT podczas ich biologicznego współoczyszczania wraz z ściekami bytowo-gospodarczymi w układzie A2/O.
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Wpływ dodatku odcieków składowiskowych do oczyszczanych ścieków komunalnych na wielkość frakcji ChZT
PublicationManaging landfill leachate is one of the most important problems with maintaining landfills. The aim of this study was to determine the influence on COD fraction of landfill leachate addition from 0,5% to 5% to raw wastewater. The results of this study show that soluble inert COD in wastewater and mixture wastewater with landfill leachate constituted the smallest percentage of total COD. Nonetheless this fraction (soluble inert...
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The structure of vanadate glasses containing BaTiO3.
Open Research DataThe structure of vanadate glasses doped with BaTiO3 was measured by SEM technique. Samples of the composition of x[BaO,TiO2]–(80 − x)V2O5–20Bi2O3 where x = 5, 10 and 15 in mol% were prepared by a conventional melt quenching technique. The melting was performed in alumina crucibles at the temperature of 1273 K–1373 K. The melts were poured on a preheated...
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Linear-scaling calculation of Hartree-Fock exchange energy with Non-orthogonal Generalised Wannier Functions
PublicationWe present a method for the calculation of four-centre two-electron repulsion integrals in terms of localised non-orthogonal generalised Wannier functions (NGWFs). Our method has been imple- mented in the ONETEP program and is used to compute the Hartree-Fock exchange energy component of Hartree-Fock and Density Functional Theory (DFT) calculations with hybrid exchange-correlation functionals. As the NGWFs are optimised in situ...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublicationWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state
PublicationWe present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range $1\leq Z\leq137$. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities $\alpha_{\mathrm{E}L\to\mathrm{E}L}$ and magnetizabilities (magnetic susceptibilities) $\chi_{\mathrm{M}L\to\mathrm{M}L}$...
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Photoresponsive Amide-Based Derivatives of Azobenzene-4,4′-Dicarboxylic Acid—Experimental and Theoretical Studies
PublicationAzobenzene derivatives are one of the most important molecular switches for biological and material science applications. Although these systems represent a well-known group of compounds, there remains a need to identify the factors influencing their photochemical properties in order to design azobenzene-based technologies in a rational way. In this contribution, we describe the synthesis and characterization of two novel amides...
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Charge Transfer, Complexes Formation and Furan Fragmentation Induced by Collisions with Low-Energy Helium Cations
PublicationThe present work focuses on unraveling the collisional processes leading to the fragmentation of the gas-phase furan molecules under the He+ and He2+ cations impact in the energy range 5–2000 eV. The presence of different mechanisms was identified by the analysis of the optical fragmentation spectra measured using the collision-induced emission spectroscopy (CIES) in conjunction with the ab initio calculations. The measurements of...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublicationThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublicationDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Molecular Design Using Selected Concentration Effects in Optically Activated Fluorescent Matrices
PublicationMolecular physics plays a pivotal role in various fields, including medicine, pharmaceuticals, and broader industrial applications. This study aims to enhance the methods for producing specific optically active materials with distinct spectroscopic properties at the molecular level, which are crucial for these sectors, while prioritizing human safety in both production and application. Forensic science, a significant socio-economic...
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Magnetic field mapping along a NV-rich nanodiamond-doped fiber
PublicationIntegration of NV−-rich diamond with optical fibers enables guiding quantum information on the spin state of the NV− color center. Diamond-functionalized optical fiber sensors have been demonstrated with impressive sub-nanotesla magnetic field sensitivities over localized magnetic field sources, but their potential for distributed sensing remains unexplored. The volumetric incorporation of diamonds into the optical fiber core allows...
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A Series of Novel 3D Coordination Polymers Based on the Quinoline-2,4-dicarboxylate Building Block and Lanthanide(III) Ions—Temperature Dependence Investigations
PublicationA series of novel 3D coordination polymers [Ln2(Qdca)3(H2O)x]yH2O (x = 3 or 4, y = 0–4) assembled from selected lanthanide ions (Ln(III) = Nd, Eu, Tb, and Er) and a non-explored quinoline- 2,4-dicarboxylate building block (Qdca2 = C11H5NO4 2) were prepared under hydrothermal conditions at temperatures of 100, 120, and 150 C. Generally, an increase in synthesis temperature resulted in structural transformations and the formation...
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The structure of vanadate glass-ceramics containing BaTiO3.
Open Research DataThe structure of vanadate glass-ceramics doped with BaTiO3 was measured by SEM technique. Samples of the composition of x[BaO,TiO2]–(80 − x)V2O5–20Bi2O3 where x = 5, 10 and 15 in mol% were prepared by a conventional melt quenching technique. The melting was performed in alumina crucibles at the temperature of 1273 K–1373 K. The melts were poured on...
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Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms
Open Research DataThe dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...
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Potential energy curves and spectroscopic parameters of the diatomic silver anion and neutral silver dimer
Open Research DataThe process of a two-channel decay of the diatomic silver anion (Ag2-), namely the spontaneous electron ejection giving Ag2 + e- and the dissociation leading to Ag- + Ag is theoretically studied. The ground state potential energy curves (PECs) of the neutral silver dimer and anionic silver diatomic molecule are calculated using the single reference...
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Wpływ dodatku odcieków ze składowisk odpadów komunalnych na efektywność pracy komunalnej oczyszczalni ścieków: badania modelowe
PublicationW pracy badano wpływ dodatku odcieków ze składowisk odpadów komunalnych na efektywność oczyszczania ścieków z komunalnej oczyszczalni. Badania prowadzone były w skali laboratoryjnej w układzie A2/O, który zapewnia usuwanie związków azotu i fosforu. Układ typu A2/O, składał się z następujących po sobie komór: beztlenowej, anoksycznej i tlenowej. Czas zatrzymania w poszczególnych komorach wynosił odpowiednio: 3,5h w komorze beztlenowej,...
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Diversity of fecal coliforms and their antimicrobial resistance patterns in wastewater treatment model plant
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Magnetic anisotropy and structural flexibility in the f ield-induced single ion magnets [Co{(OPPh2) (EPPh2)N}2], E = S, Se, explored by experimental and computational methods
PublicationDuring the last few years, a large number of mononuclear Co(II) complexes of various coordination geometries have been explored as potential single ion magnets (SIMs). In the work presented herein, the Co(II) S = 3/2 tetrahedral [Co{(OPPh2)(EPPh2)N}2], E = S, Se, complexes (abbreviated as CoO2E2), bearing chalcogenated mixed donor-atom imidodiphosphinato ligands, were studied by both experimental and computational techniques. Specifically,...
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Nonconventional 1,8-Diazafluoren-9-One Aggregates for Green Light Enhancement in Hybrid Biocompatible Media
PublicationOrganic aggregates currently play a prominent role, mainly for their unique optoelectronic properties in the aggregated state. Such properties can be related to the aggregates’ structure and the molecular packing mode. In the literature, we have well-established models of H and J aggregates defined based on the molecular exciton model. However, unconventional aggregates, the most unrecognized forms, have been generating interest...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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Review of Recent Advancement on Nature/Bio-inspired Antenna Designs
PublicationThis article presents an extensive examination of antennas rooted in nature and biology, showcasing their remarkable performance across a wide spectrum of frequencies—from microwave to terahertz. The limitations of traditional antenna design have become increasingly evident in the face of burgeoning demands for novel communication technologies. Conventional analytical-equation-based approaches struggle to deliver the combined performance...
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Microstructure of barium-vanadate glasses
Open Research DataThe structure of barium-vanadate glasses was measured by SEM and XRD techniques. Samples of the composition of xBaO-(100-x)V2O5 where x= 30, 40 and 45 (in %mol) were prepared by the conventional melt quenching technique. Appropriate amounts of reagents: BaO (≥99.9%, P.P.H STANLAB Sp.J.) and V2O5 (≥99.9%, POCH) were thoroughly mixed in an agate mortar....
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Morphology and structure of ammonium vanadates synthesis by hydrothermal method
Open Research DataThe DataSet contains the XRD patterns, FTIR spectra, and scanning electron microscopy (SEM) micrographs of ammonium vanadates synthesis by hydrothermal method from different NH4VO3 precursors. The results reveal that a mixture of (NH4)V4O10xH2O and(NH4)0.76V4O10 was obtained for both precursors, however the contribution of each phase was different for...
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Antimicrobial resistance of fecal indicators in disinfected wastewater
PublicationThe main objective of the study was to assess the potential of three systems (UV irradiation, ozonation, and micro/ultrafiltration) operated in a pilot scale in removal of antimicrobial-resistant fecal bacteria from secondary effluent of the local wastewater treatment plant (700,000 population equivalent). The effectiveness of the processes was analysed using the removal ratio of fecal indicators (Escherichia coli and Enterococcus...
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Combinated treatment of landfill leachates with wastewater in a sequencing batch reactor (SBR)
PublicationSanitary landfill leachates are treated usually by multistage systems using physical, chemical and biological processes. One of the most economic and efficient method is combined treatment of landfill leachates with municipal wastewater in a sequencing batch reactor (SBR. The main advantage of such co-treatment is that landfill leachates variability (in quality and quantity) do not influence the effectiveness of biological processes....
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Zastosowanie ultrafiltracji do dezynfekcji i doczyszczania ścieków oczyszczonych = Ultrafiltration process in disinfection and advanced treatment of tertiary treated wastewater
PublicationW pracy przedstawiono wyniki badań nad ultrafiltracją komunalnych ścieków oczyszczonych. Ustalono, że ultrafiltracja jest skuteczną metodą dezynfekcji. W permeacie obserwowano jedynie pojedyncze komórki bakterii wskaźnikowych. Proces ultrafiltracji umożliwia dalszą poprawę parametrów fizyczno-chemicznych ścieków oczyszczonych. Najlepiej usuwane były mętność oraz fosfor ogólny, dobre efekty uzyskano w usuwaniu ChZT oraz BZT5, w...
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Influence of landfill leachate on municipal wastewater treatment - model plant(WWTP-MP)
PublicationAbstract In the current study, wastewater treatment model plant (WWTP-MP) was used to investigate the possibilities of landfill leachate co-treatment together with municipal wastewater. The WWT-MP, designed as an A2O multiphase system, was fed with the raw municipal wastewater (from the WWTP Gdańsk "Wschód'', Qav.=82x103 m3/d) with increasing, from 1 to 5 % (vol.), quantity of landfill leachate (collected from Gdańsk landfill ''Szadółki")....
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Nitrogen removal in two technologies of wastewater treatment
PublicationW pracy przedstawiono problematykę usuwania związków azotu ze ścieków w świetle wymogów prawnych Polski i Unii Europejskiej. Problem został scharakteryzowany w odniesieniu do dwóch typów oczyszczalni ścieków - pracujących w całkowicie różnych skalach: dużej oczyszczalni ścieków miejskich Gdańska (Oczyszczalnia ścieków ''Wschód'') oraz oczyszczalni hydrofitowych, przeznaczonych do oczyszczania względnie niewielkich objętości ścieków...
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Chemiluminogenic acridinium salts: A comparison study. Detection of intermediate entities appearing upon light generation
PublicationThe nine derivatives of acridine-9-carboxylic acid (CMADs) capable for chemiluminescence (CL), representing various classes of compounds were isolated in a chemically pure state (assessed by RP-HPLC) and identified using high resolution mass spectrometry (ESI-QTOF) and magnetic resonance (1H NMR) techniques. Among them are aryl acridinium esters, containing certainly selected and located substituents in both aromatic systems, an...
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Mono- and bimetallic (Pt/Cu) titanium(IV) oxide core–shell photocatalysts with UV/Vis light activity and magnetic separability
PublicationTitanium(IV) oxide is one of the most widely investigated photocatalysts. However, separation of nano-sized particulate titania might result in profitless technologies for commercial applications. Additionally, bare titania is almost inactive under the Vis range of solar spectrum due to its wide bandgap. Therefore, the present study aims to prepare novel coreinterlayer- shell TiO2 magnetic photocatalysts modified with metal nanoparticles...
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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The topography of Bi2VO5.5 ceramic measured with SEM and confocal microscope
Open Research DataThe topography of Bi2VO5.5 ceramics was measured by SEM and confocal microscope.
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Removal of indicator bacteria from treated wastewater using physical and chemical methods. Pilot plant study.
PublicationEven after highly efficient biological processes the effluents from wastewater treatment plants may contain significant number of fecal bacteria, from 104 to 106 CFU/100 mL. Since no standards are set on the bacteriological quality of treated wastewater in Poland the elimination of bacterial contaminants is not a priority in wastewater treatment policy. Thus microbiological hazards become particularly significant in the situation...
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Zastosowanie mikrofiltracji do doczyszczania komunalnych ścieków oczyszczonych
PublicationW pracy przedstawiono wyniki badań w skali ułamkowo technicznej nad mikrofiltracją komunalnych ścieków oczyszczonych. Ustalono, że mikrofiltracja jest skuteczną metodą dezynfekcji oraz poprawia parametry fizyczno-chemiczne ścieków oczyszczonych. W permeacie obserwowano jedynie pojedyncze komórki bakterii wskaźnikowych. Spośród parametrów fizyczno-chemicznych najlepiej usuwane były: zawiesina, mętność oraz fosfor ogólny, dobre efekty...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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H2O˙+ and OH+ reactivity versus furan: experimental low energy absolute cross sections for modeling radiation damage
PublicationRadiotherapy is one of the most widespread and efficient strategies to fight malignant tumors. Despite its broad application, the mechanisms of radiation-DNA interaction are still under investigation. Theoretical models to predict the effects of a particular delivered dose are still in their infancy due to the difficulty of simulating a real cell environment, as well as the inclusion of a large variety of secondary processes. This...
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Density functional theory-based simulations of sum frequency generation spectra involving methyl stretching vibrations: effect of the molecular model on the deduced molecular orientation and comparison with an analytical approach
PublicationThe knowledge of the first hyperpolarizability tensor elements of molecular groups is crucial for a quantitative interpretation of the sum frequency generation (SFG) activity of thin organic films at interfaces. Here, the SFG response of the terminal methyl group of a dodecanethiol (DDT) monolayer has been interpreted on the basis of calculations performed at the density functional theory (DFT) level of approximation. In particular,...
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The structure of 70(2Bi2O3-V2O5) - 30SrBO7 measured with X-ray diffraction and SEM methods
Open Research DataThe structure changes of 70(2Bi2O3-V2O5)-30SrB4O7 glass occurred during increase in temperature was measured by XRD and SEM.
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Topography and microstructure of phosphate-iron glasses containing niobium and titanium
Open Research DataThe topography and microstructure of phosphate-iron glasses containing niobium and titanium were investigated by the means of X-ray diffraction (XRD), scanning electron microscopy (SEM). Glass samples of the composition of 35P2O5-30Fe2O3-(35-x)Nb2O5-xTiO2 where x= 0; 7.5 and 15 (in %mol) were prepared by the conventional melt quenching technique. Appropriate...
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Loss of DRO1/CCDC80 in the tumor microenvironment promotes carcinogenesis
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Adsorption behavior and corrosion inhibitive characteristics of newly synthesized cyano-benzylidene xanthenes on copper/sodium hydroxide interface: Electrochemical, X-ray photoelectron spectroscopy and theoretical studies
PublicationElegant process for synthesis of 3-(7H-dibenzo[c,h]xanthen-7-yl)benzaldehyde (3), as new starting material to create a set of novel xanthene analogues, 2-(3-(7H-dibenzo[c,h]xanthen-7-yl)benzylidene)malononitrile (4), 3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylic acid (5), and Ethyl-3-(3-(7H-dibenzo[c,h]xanthen-7-yl)phenyl)-2-cyanoacrylate (6), was achieved starting with available materials under mild conditions. Various...