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Wyniki wyszukiwania dla: interacting holes
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Influence of amino acid sequence on the interaction of short peptides containing 3-[2-(9-anthryl)benzoxazol-5-yl]-alanine with β-cyclodextrin
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Unique Aggregation of Sterigmatocystin in Water Yields Strong and Specific Circular Dichroism Response Allowing Highly Sensitive and Selective Monitoring of Bio-Relevant Interactions
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An effective method for studying intermolecular interactions in binary liquids with hydrogen bonds: FTIR spectra and ab initio calculations in the N-methylformamide - methanol system
PublikacjaMolecular complexes in methanol (MeOH)−N-methylformamide (NMF) mixtures were studied based on their FTIR-ATR spectra, to which two methods of analysis were applied: factor analysis and a quantitative version of the difference-spectra method. The mean composition of a complex between NMF and MeOH molecules over the whole range of mixture compositions was determined. Absorbing species differentiated with regard to the interaction...
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Interactions between hydration spheres of two different solutes in solution: The least squares fitting with constraints as a tool to determine water properties in ternary systems
PublikacjaBiological systems are complex and the problem of their description lies in mutual interactions between their components. This paper is focused on model experiment-based studies which can reduce these difficulties. The ternary aqueous N-methylacetamide (NMA)–Na2HPO4 system has been studied by means of the FTIR spectroscopy. A novel difference spectra method aimed to extract the spectral contribution of water affected simultaneously...
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Discriminating macromolecular interactions based on an impedimetric fingerprint supported by multivariate data analysis for rapid and label-free Escherichia coli recognition in human urine
PublikacjaThis manuscript presents a novel approach to address the challenges of electrode fouling and highly complex electrode nanoarchitecture, which are primary concerns for biosensors operating in real environments. The proposed approach utilizes multiparametric impedance discriminant analysis (MIDA) to obtain a fingerprint of the macromolecular interactions on flat glassy carbon surfaces, achieved through self-organized, drop-cast,...
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Thermodynamic Studies of Interactions between Sertraline Hydrochloride and Randomly Methylated β-Cyclodextrin Molecules Supported by Circular Dichroism Spectroscopy and Molecular Docking Results
PublikacjaThe interaction between sertraline hydrochloride (SRT) and randomly methylated β-cyclodextrin (RM β CD) molecules have been investigated at 298.15 K under atmospheric pressure. The method used—Isothermal Titration Calorimetry (ITC) enabled to determine values of the thermodynamic functions like the enthalpy (DH), the entropy (DS) and the Gibbs free energy (DG) of binding for the examined system. Moreover, the stoichiometry coefficient...
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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‘Interspaces of the house | contextualized. our homes about ourselves’ cykl obrazów [w ramach:] międzynarodowa wystawa zbiorowa | ekspozycja hybrydowa Muestra de Arte Universitario - International MAU-I 2023, 'Interconexiones culturales: mirar cómo miras’
Publikacjainterprzestrzenie domu: skontekstowane. nasze domy o nas samych W obrazie domu rodzinnego, z którym się utożsamiamy widzimy samych siebie. Tak też poznajemy naszych sąsiadów i ludzi z dalszych kręgów kulturowych. Sposób zamieszkiwania, tworzone schronienia współtworzą nasz wizerunek. Migracje, przemieszczenia, przenoszenie kulturowego wzorca domu i jego spasowywanie z realiami zastanymi tworzy przestrzeń innowacyjnych rozwiązań....
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Mechanism of recognition of parallel G-quadruplexes by DEAH/RHAU helicase DHX36 explored by molecular dynamics simulations
PublikacjaBecause of high stability and slow unfolding rates of G-quadruplexes (G4), cells have evolved specialized helicases that disrupt these non-canonical DNA and RNA structures in an ATP-dependent manner. One example is DHX36, a DEAH-box helicase, which participates in gene expression and replication by recognizing and unwinding parallel G4s. Here, we studied the molecular basis for the high affinity and specificity of DHX36 for parallel-type...
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The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
PublikacjaWe report a linear-scaling density functional theory (DFT) study of the structure, wall-polarization absolute band-alignment and optical absorption of several, recently synthesized, open-ended imogolite (Imo) nanotubes (NTs), namely single-walled (SW) aluminosilicate (AlSi), SW aluminogermanate (AlGe), SW methylated aluminosilicate (AlSi-Me), and double-walled (DW) AlGe NTs. Simulations with three different semi-local and dispersion-corrected...
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Sharp transitions in low-number quantum dots Bayesian magnetometry
PublikacjaWe consider Bayesian estimate of static magnetic field, characterized by a prior Gaussian probability distribution, in systems of a few electron quantum dot spins interacting with infinite temperature spin environment via hyperfine interaction. Sudden transitions among optimal states and measurements are observed. Usefulness of measuring occupation levels is shown for all times of the evolution, together with the role of entanglement...
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Comment on “Anti-cooperativity in hydrophobic interactions: A simulation study of spatial dependence of three-body effects and beyond” [J. Chem. Phys. 115, 1414 (2001)]
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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MAX phase ternary carbide derived 2-D ceramic nanostructures [CDCN] as chemically interactive functional fillers for damage tolerant epoxy polymer nanocomposites
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Archives of civil engineering. Intelligent graphic modeler integrating FE analisys of transient heat transfer with early computer-aided design of energy-efficient buildings
PublikacjaW pracy zaprezentowano nowatorski Modeler Rozmyty, w którym zaimplementowano unikalną koncepcję rozpoznawania. Modeler Rozmyty dokonuje ekstrakcji danych geometrycznych poprzez rozpoznanie i identyfikację niedokładnych i niejednorodnych rysunków, złożonych z prostych obiektów graficznych.
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An unusual four-nuclear Pb(II)-pyrrole-2-carboxylato polymer: The effect of the lone pair and non-covalent interactions on the supramolecular assembly and fluorescence properties
PublikacjaThe reaction of Pb(NO3)2 with 1H-pyrrole-2-carboxylic acid (2prCOOH) leads to the formation of a new four-nuclear Pb(II) polymer, [Pb4(2prCOO)8(H2O)]n, which has been characterized by CHN, FT-IR, TG, PL and single-crystal X-ray diffraction methods. In view of the primary Pb–O bonds, Pb1 and Pb3 show hemidirected pentagonal pyramidal geometries, while Pb2 and Pb4 display hemidirected octahedral geometries. The topology of the strongest...
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Enhanced photocatalytic activity of transparent carbon nanowall/TiO2 heterostructures
PublikacjaThe synthesis of novel tunable carbon-based nanostructure represented a pivotal point to enhance the efficiency of existing photocatalysts and to extend their applicability to a wider number of sustainable processes. In this letter, we describe a transparent photocatalytic heterostructure by growing boron-doped carbon nanowalls (B-CNWs) on quartz, followed by a simple TiO2 sol-gel deposition. The effect on the thickness and boron-doping...
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The Challenge of Quantification: An Interdisciplinary Reading
PublikacjaThe present work looks at what we call “the multiverse of quantification”, where visible and invisible numbers permeate all aspects and venues of life. We review the contributions of different authors who focus on the roles of quantification in society, with the aim of capturing different and sometimes separate voices. Several scholars, including economists, jurists, philosophers, sociologists, communication and data scientists,...
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Initial performance evaluation of a high resolution Albira small animal positron emission tomography scanner with monolithic crystals and depth-of-interaction encoding from a user's perspective
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Mutual Interaction between Temperature and DO Set Point on AOB and NOB Activity during Shortcut Nitrification in a Sequencing Batch Reactor in Terms of Energy Consumption Optimization
PublikacjaRecently, many wastewater treatment plants (WWTPs) have had to deal with serious problems related to the restrictive requirements regarding the euent quality, as well as significant energy consumption associated with it. In this situation, mainstream deammonification and/or shortened nitrification-denitrification via nitrite (so-called “nitrite shunt”) is a new promising strategy. This study shows the mechanisms and operating conditions...
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Examination of the interactions occurring in the gas and liquid phases of atmospheric pressure glow discharge generated in contact with a liquid electrode leading to production of size-defined gold nanostructures
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. IV. Pairs of Different Hydrophobic Side Chains
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Molecular Docking-Based Study of Vasopressin Analogues Modified at Positions 2 and 3 with N-Methylphenylalanine: Influence on Receptor-Bound Conformations and Interactions with Vasopressin and Oxytocin Receptors
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Comparison of hydrophilic interaction and reversed phase liquid chromatography coupled with tandem mass spectrometry for the determination of eight artificial sweeteners and common steviol glycosides in popular beverages
PublikacjaHydrophilic interaction liquid chromatography (HILIC) coupled with tandem mass spectrometry (MS/MS) was used to separate artificial and natural sweeteners approved for use in European Union (EU). Among three tested HILIC columns (BlueOrchid PAL-HILIC, Ascentis Express Si and Acclaim™ Trinity™ P2) the last one was selected for the development of HILIC method due to the best results obtained with it. Early eluting and coeluting compounds...
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Comparison of hydrogen bonds and diverse weak interactions of the nitro group in 2-methyl-4-nitroanilinium nitrate, bisulfate and two hexafluoridosilicates: elementary graph-set approach
PublikacjaCrystal structures of (H2m4na)NO3 (1), (H2m4na)HSO4 (2), (H2m4na)2SiF6 (3) and (H2m4na)2SiF6*2H2O (4), where 2m4na = 2-methyl-4-nitroaniline, are presented. Two layers of interactions occur in the structures, N—H...O/F hydrogen bonds and interactions with the nitro group. Although diverse, hydrogen-bonding patterns are compared with each other by means of interrelations among elementary graph-set descriptors and descriptors of hydrogen-bonding...
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Coupled Urban Areas Inundation Model with Interaction Between Storm Water System and Surface Flow - Case Study of Sea Level Impact on Seaside Areas Flooding
PublikacjaInundations are becoming more frequent than ever. What is connected with increasing area of impervious surface in cities. This makes predicting urban flooding and its scale especially important. At the seaside we observe additional conditions such as sea level that makes accurate numerical modelling of issue even harder. With complex approach to the matter which is simultaneous calculation of storm water conduit flow and overland...
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Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)
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Integrating Statistical and Machine‐Learning Approach for Meta‐Analysis of Bisphenol A‐Exposure Datasets Reveals Effects on Mouse Gene Expression within Pathways of Apoptosis and Cell Survival
PublikacjaBisphenols are important environmental pollutants that are extensively studied due to different detrimental effects, while the molecular mechanisms behind these effects are less well understood. Like other environmental pollutants, bisphenols are being tested in various experimental models, creating large expression datasets found in open access storage. The meta‐analysis of such datasets is, however, very complicated for various...
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Cavitation based cleaner technologies for biodiesel production and processing of hydrocarbon streams: A perspective on key fundamentals, missing process data and economic feasibility – A review
PublikacjaThe present review emphasizes the role of hydrodynamic cavitation (HC) and acoustic cavitation in clean and green technologies for selected fuels (of hydrocarbon origins such as gasoline, naphtha, diesel, heavy oil, and crude oil) processing applications including biodiesel production. Herein, the role of cavitation reactors, their geometrical parameters, physicochemical properties of liquid media, liquid oxidants, catalyst loading,...
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Effects of interactions between variation in dopaminergic genes, traumatic life events, and anomalous self-experiences on psychosis proneness: Results from a cross-sectional study in a nonclinical sample
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N-doped carbon nanospheres as selective fluorescent probes for mercury detection in contaminated aqueous media: chemistry, fluorescence probing, cell line patterning, and liver tissue interaction
PublikacjaA precise nano-scale biosensor was developed here to detect Hg2+ in aqueous media. Nitrogen-doped carbon nanospheres (NCS) created from the pyrolysis of melamine–formaldehyde resin were characterized by FESEM, XRD, Raman spectra, EDS, PL, UV–vis spectra, and N2 adsorption–desorption, and were used as a highly selective and sensitive probe for detecting Hg2+ in aqueous media. The sensitivity of NCS to Hg2+ was evaluated by photoluminescence...
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Fracture Surface Topography Parameters for S235JR Steel Adhesive Joints After Fatigue Shear Testing
PublikacjaThis paper presents the experimental results of a study investigating the effect of holes and notches made on the overlap ends on the strength of adhesive joints. Single-lap joints made of S235JR steel sheets bonded with Araldite 2024-2 epoxy adhesive were tested. For comparative reasons, static shear strength tests and high-cycle fatigue strength tests were performed. Adhesive-filled joints having three holes, each with a diameter...
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NUMERICAL SIMULATIONS OF HONING PROCESS OF THIN WALL CYLINDER LINERS, WITH CONSTANT AND WITH VARIABLE THICKNESS OF WALL OF HONED PARTS
PublikacjaNumerical simulations of honing process of thin-wall cylinder liners, with constant and with variable thickness of the wall of honed workpieces can improve and can help to conduct the experimental research of honing process and can improve the honing process. A very valuable research assumption, before performing the numerical analysis of computer simulation of honing process, is the measurement of the real geometry of the honing...
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High frequency dynamics of an isotropic Timoshenko periodic beam by the use of the Time-domain Spectral Finite Element Method
PublikacjaIn this work results of numerical simulations and experimental measurements related to the high frequency dynamics of an aluminium Timoshenko periodic beam are presented. It was assumed by the authors that the source of beam structural periodicity comes from periodical alterations to its geometry due to the presence of appropriately arranged drill-holes. As a consequence of these alterations dynamic characteristics of the beam...
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Analysis of Reconstituted Tripartite Complex Supports Avidity-based Recruitment of Hsp70 by Substrate Bound J-domain Protein
PublikacjaHsp70 are ubiquitous, versatile molecular chaperones that cyclically interact with substrate protein(s). The initial step requires synergistic interaction of a substrate and a J-domain protein (JDP) cochaperone, via its J-domain, with Hsp70 to stimulate hydrolysis of its bound ATP. This hydrolysis drives conformational changes in Hsp70 that stabilize substrate binding. However, because of the transient nature of substrate and JDP...
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Magnetic field effects in dye-sensitized and organic solar cells
PublikacjaThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. The aim of this thesis is to understand the electronic processes limiting the operation of efficient solar cells with particular emphasis on the role of electronic states endowed with magnetic dipole moment. The research work is divided into two parts. The first part deals...
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Structure of the interlayer between Au thin film and Si-substrate: Molecular Dynamics simulations
PublikacjaInteraction between 2, 3, 5 and 7 atomic layers of gold and a (111) silicon surface was investigated with the molecular dynamics simulation method. The simulation of the diffusion interaction between gold and silicon in the temperature range 425-925 K has been carried out. The peculiarities of the concentration changes of the interacting components and the atomic density at the boundary...
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Emotion Monitor - Concept, Construction and Lessons Learned
PublikacjaThis paper concerns the design and physical construction of an emotion monitor stand for tracking human emotions in Human-Computer Interaction using multi-modal approach. The concept of the stand using cameras, behavioral analysis tools and a set of physiological sensors such as galvanic skin response, blood-volume pulse, temperature, breath and electromyography is presented and followed...
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Methodology of Affective Intervention Design for Intelligent Systems
PublikacjaThis paper concerns how intelligent systems should be designed to make adequate, valuable and natural affective interventions. The article proposes a process for choosing an affective intervention model for an intelligent system. The process consists of 10 activities that allow for step-by-step design of an affective feedback loop and takes into account the following factors: expected and desired emotional states, characteristics...
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Exploring the cocrystallization potential of urea and benzamide
PublikacjaThe cocrystallization landscape of benzamide and urea interacting with aliphatic and aromatic carboxylic acids was studied both experimentally and theoretically. Ten new cocrystals of benzamide were synthesized using an oriented samples approach via a fast dropped evaporation technique. Information about types of known bi-component cocrystals augmented with knowledge of simple binary eutectic mixtures was used for the analysis...
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A Special Section on Intelligent User Interfaces in Healthcare (IUIH)
PublikacjaA concept of interface has evolved from the first appearance in the form of a command line interface to the established use of direct manipulation or WIMP (windows, icons, menus and pointing) interfaces in nearly all applications. Intelligent user interfaces (IUI) form a subfield of Human-Computer Interaction research. Optimal human-computer interactions are defined as ones where users are able to perform complex tasks more quickly...
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Towards temperature-dependent coarse-grained potentials of side-chain interactions for protein folding simulations. I: Molecular dynamics study of a pair of methane molecules in water at various temperatures
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In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions
PublikacjaIn this study we present prediction models for estimating in silico the cationic hydrophobicity and the cytotoxicity (log [1/EC50]) of ionic liquids (ILs) towards the Leukemia rat cell line (IPC-81), the marine bacterium Vibrio fischeri and the limnic green algae Scenedesmus vacuolatus using linear free energy relationship (LFER) descriptors computed by COSMO calculations. The LFER descriptors used for the prediction model (i.e....
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Differential Response of MDA-MB-231 and MCF-7 Breast Cancer Cells to In Vitro Inhibition with CTLA-4 and PD-1 through Cancer-Immune Cells Modified Interactions
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Lower rim substituted tert-Butylcalix[4]arenes. Part 13. Interaction of calix-hydroxamates with Fe(III) and Pb(II); studies in ion-selective membrane electrodes (ISE)
PublikacjaPrzedmiotem pracy są badania oddziaływań pomiędzy trzema wybranymi hydroksamowymi pochodnymi t-butylo-kaliks[4]arenu i jonami metali z wykorzystaniem membranowych elektrod jonoselektywnych (ISE). Elektrody zawierające jako materiał aktywny wymienione związki jonoforowe charakteryzują się nernstowskim nachyleniem i szerokim zakresem liniowości na jony Pb(II), a także dobrą selektywnością na jony Pb(II)w stosunku do jonów UO2(II),...
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Cognitive memory for intelligent systems of decision-making, based on human psychology
PublikacjaA model of memory, which allows to expand the functionality of autonomous decision-making systems for robotic and human-system-interface purposes, is discussed. The model provides functions and features which make the prospective robotic and interfacing systems more human-like as well as more efficient in solving interactive issues.
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Cognitive memory for intelligent systems of decision-making, based on human psychology
PublikacjaA model of memory, which allows to expand the functionality of autonomous decision-making systems for robotic and human-system-interface purposes, is discussed. The model provides functions and features which make the prospective robotic and interfacing systems more human-like as well as more efficient in solving interactive issues.
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To meet or to connect? Face-to-face contacts vs ICT in cluster organisations
PublikacjaThe main purpose of the paper is to explore how cluster organisations (COs) take advantage of direct (F2F) and indirect (ICT) contacts in fulfilling their main roles. The paper addresses the research question: “How important are Information and Communication Technologies at each level of advancement of cluster cooperation?” The research was conducted in 2016 in four purposefully selected cluster organisations representing metal...
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Visible light photocatalytic activity of ionic liquid-TiO2 spheres: effect of the ionic liquid's anion structure
PublikacjaThe effect of the ionic liquid’s (IL) anion type ([BIMIM][X], where X= [Br], [PF6] or [OctSO4]) and content on the morphology, surface properties and photoactivity of TiO2 obtained by solvothermal method has been systematically investigated. Our results revealed that the presence of [Br], [OctSO4] anions favors formation of anatase phase, while presence of [PF6] anion causes formation of mixture of anatase and Ti(OH)PO4 phases....
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Structure-activity relationship study of a small cyclic peptide H-c[Lys-Pro-Glu]-Arg-OH: a potent inhibitor of Vascular Endothelial Growth Factor interaction with Neuropilin-1
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