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Data publikacji: 7 września 2023

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1

Kropman, Michel François. "Ion solvation in water femtosecond spectroscopy of hydrogen-bond dynamics /." [S.l. : Amsterdam : s.n.] ; Universiteit van Amsterdam [Host], 2004. http://dare.uva.nl/document/74586.

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2

Sedlmeier, Felix [Verfasser], Roland [Akademischer Betreuer] Netz, and Martin [Akademischer Betreuer] Zacharias. "Water: Structure, dynamics and solvation / Felix Sedlmeier. Gutachter: Martin Zacharias. Betreuer: Roland Netz." München : Universitätsbibliothek der TU München, 2011. http://d-nb.info/1019589744/34.

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3

Spångberg, Daniel. "Cation Solvation in Water and Acetonitrile from Theoretical Calculations." Doctoral thesis, Uppsala University, Department of Materials Chemistry, 2003. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3598.

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<p>Metal ions solvated in aqueous, non-aqueous, and mixtures of solvents occur in many chemical contexts, for example in electrochemical applications and solvent separation. Solvated ions appear in high concentration in the living organisms, where their presence or absence can fundamentally alter the functions of life. In many of these cases, understanding the selective solvation and the dynamics of the ions is essential for the understanding of the processes involved.</p><p>Computer simulation provides a molecular level of detail of the solvation process usually not available from experiments
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4

Yang, Jin. "Ultrafast Protein Hydration Dynamics and Water-Protein Interactions." The Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1480668103383892.

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5

Chung, Ying-Hua. "Water behavior in different biological environments." Diss., University of Iowa, 2011. https://ir.uiowa.edu/etd/1213.

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In this thesis, we report on our studies of water dynamics and structure in various biological environments which include: the surfaces of proteins and various oligosaccharides, the intervening space between proteins; and in the vicinity of cryoprotectant disaccharides in the liquid and ice phases. From a theoretical perspective, we propose methodology to compute diffusivity and residence times on the surface of biomolecules. In particular our proposed algorithm to compute residence times appears to be better in dealing with poor statistics associated with the number of water molecules that re
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6

Li, Tanping. "The Coupled Water-Protein Dynamics within Hydration Layer surrounding Protein and Semiclassical Approximation for Optical Response Funtion." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1312484867.

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7

Gaither, Scott P. "Biological Water: A Brief Review of Hydration Dynamics using Complex Systems." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1532015941319059.

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8

Feakes, Karl Anthony. "The distribution and population dynamics of Corixidae." Thesis, University of Salford, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.308132.

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9

Dlamini, Musa V. "Short-Term Water Use Dynamics in Drainage Lysimeters." DigitalCommons@USU, 2003. https://digitalcommons.usu.edu/etd/5877.

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Turfgrass water use (seasonal turfET) and crop coefficients were determined and a mathematical soil-water balance model for non-weighing drainage lysimeters, which simulates the occurrence (timing and amount) of drainage, was developed. Pairs of non-weighing drainage lysimeters were used to determine crop coefficients for turfgrass in four locations in the state of Utah: Logan Golf and Country Club, Murray Golf Course, Brigham Young University (Spanish Fork) Experiment Farm, and Sunbrook Golf Course (St. George). Daily weather data including air temperature, relative humidity, average wind tra
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10

McCracken, Justine M. (Justine Meghan) 1979. "Hydrogen bonding and solvation dynamics of n-methylacetamide in denatured water (D₂O) or denatured chloroform (CDCl₃) from nonlinear spectroscopy." Thesis, Massachusetts Institute of Technology, 2004. http://hdl.handle.net/1721.1/28314.

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Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Chemistry, 2004.<br>Vita.<br>Includes bibliographical references (p. 34-35).<br>Hydrogen bonding between N-methylacetamide (NMA) and different solvents (D₂O or CDCl₃) was studied by using two-dimensional infrared spectroscopy to probe the frequency fluctuations of the amide I mode of the solvated NMA. An iterative fitting approach was used to extract a correlation function from the experimental data. The correlation function for NMA/D₂O was found to be biexponential with decay constants of 1050 fs and [approximately]50 fs. These ti
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11

Li, Zhujie. "“Water-in-salt” electrolyte for supercapacitors : a molecular dynamics study." Thesis, Sorbonne université, 2018. http://www.theses.fr/2018SORUS482.

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Les électrolytes de type "water-in-salt" sont composés d'un sel dissous en très grande quantité dans de l'eau, au point que celle-ci devient minoritaire. Parmi ceux-ci les mélanges employant le bis(trifluoromethane) sulfonimide de lithium (LiTFSI) en tant que sels sont très prometteurs pour des applications de stockage électrochimique de l'énergie. Cependant les propriétés des liquides et des interfaces qu'ils forment ne sont pas encore bien connues. Au cours de cette thèse, nous avons réalisé des simulations de dynamique moléculaire de water-in-salts à base de LiTFSI sur une large gamme de co
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12

Qin, Yangzhong. "Ultrafast Hydration Dynamics Probed by Tryptophan at Protein Surface and Protein-DNA Interface." The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1416998263.

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13

Amira, Sami. "Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis : Univ.-bibl. [distributör], 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-5742.

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14

Stark, Christine H. "Effects of long- and short-term crop management on soil biological properties and nitrogen dynamics." Lincoln University, 2005. http://hdl.handle.net/10182/30.

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To date, there has been little research into the role of microbial community structure in the functioning of the soil ecosystem and on the links between microbial biomass size, microbial activity and key soil processes that drive nutrient availability. The maintenance of structural and functional diversity of the soil microbial community is essential to ensure the sustainability of agricultural production systems. Soils of the same type with similar fertility that had been under long-term organic and conventional crop management in Canterbury, New Zealand, were selected to investigate relation
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15

Weiß, Richard Gregor. "The role of water in the kinetics of hydrophobic molecular recognition investigated by stochastic modeling and molecular simulations." Doctoral thesis, Humboldt-Universität zu Berlin, 2018. http://dx.doi.org/10.18452/18814.

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Die Assoziation kleiner Moleküle (Liganden) in hydrophobe Bindungstaschen spielt eine fundamentale Rolle in der Biomolekularerkennung und den Selbstassemblierungsprozessen der physikalischen Chemie wässriger Lösungen. Während der Einfluss des Wassers auf die freie Energie der Bindung (die Bindungsaffinität) im thermischen Gleichgewicht in den letzten Jahren auf immer stärkere Aufmerksamkeit stößt, ist die Rolle des Wassers in der Kinetik und der Bestimmung der Bindungsraten noch weitestgehend unverstanden. Welche nanoskaligen Effekte des Wassers beeinflussen die Dynamik des Liganden in der Näh
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16

Clyde, Gerard A. "Spatial and temporal patterns exhibited by select physicochemical and biological water quality parameters in Lake Texoma, Oklahoma and Texas." Thesis, University of North Texas, 2004. https://digital.library.unt.edu/ark:/67531/metadc4628/.

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From August 1996 through September 1997 eleven fixed stations were sampled monthly in January, March , April , July, August, September, and November and fortnightly in May and June for the purposes of establishing baseline conditions present in Lake Texoma as related to U.S. Army Corps of Engineers chloride control activities in the upper Wichita River, Texas. Five reservoir zones were identified a priori using historical chloride concentration data and include the Red River Zone (RRZ), Red River Transition Zone (RRTZ), Main Lake Body (MLB), Washita River Transition Zone (WRTZ), and Washita Ri
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17

Otoo, James Nii Aboh. "Suspended Sediment Transport Dynamics and Sediment Yields in Relation to Watershed Characteristics, Upper Green River Basin, Kentucky." TopSCHOLAR®, 2010. http://digitalcommons.wku.edu/theses/158.

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Sediment delivery is a major problem in the Green River, Kentucky, home of 71 of the state’s 103 known mussel species and 151 fish species. The river also provides water for many of its surrounding counties. This research focuses on how suspended sediment loads, grain size, and sediment concentration during runoff events are related to watershed characteristics. The research characterized suspended sediment loads, grain size, and sediment concentration during runoff events and how they were related to watershed characteristics such as hydro-climatic regime, watershed size, geology and soils,
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18

Sjöqvist, Jonas. "Luminescence properties of flexible conjugated dyes." Licentiate thesis, Linköpings universitet, Beräkningsfysik, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-75191.

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In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. The second is a set of optical probes known as luminescent conjugated oligothiophenes (LCOs), which are used to detect and characterize the protein structures associated with amyloid diseases such as Alzheimer’s disease. MM3 and CHARMM force field parameters have been derived for the Pt1 chromophore and LCOs, respectively, based on potential energy surface references calculated at the density f
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19

Seidel, Marco Thomas. "Solvatationsdynamik an biologischen Grenzschichten." Doctoral thesis, [S.l.] : [s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=969974124.

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20

Lang, Matthew John. "Femtosecond dynamics of water, biological water, liquids, solvent mixtures, and the photosynthetic reaction center /." 1997. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&res_dat=xri:pqdiss&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&rft_dat=xri:pqdiss:9811884.

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21

Ghosh, Rikhia. "Structure and Dynamics of Macromolecular Solvation in Aqueous Binary Mixtures : From Polymers to Proteins." Thesis, 2015. http://etd.iisc.ac.in/handle/2005/3869.

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The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand structure and dynamics of polymers and proteins in several complex solvents. In order to make the Thesis coherent, we also study certain aspects of binary mixtures. Based on the phenomena studied, the thesis has been divided into four major parts: I. Dynamics of biological water: Distance dependent variation of dielectric constants in aqueous protein solutions II. Temperature dependent study of structural transformation
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22

Ghosh, Rikhia. "Structure and Dynamics of Macromolecular Solvation in Aqueous Binary Mixtures : From Polymers to Proteins." Thesis, 2015. http://etd.iisc.ernet.in/2005/3869.

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The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand structure and dynamics of polymers and proteins in several complex solvents. In order to make the Thesis coherent, we also study certain aspects of binary mixtures. Based on the phenomena studied, the thesis has been divided into four major parts: I. Dynamics of biological water: Distance dependent variation of dielectric constants in aqueous protein solutions II. Temperature dependent study of structural transformation
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23

Hazra, Milan K. "From collective relaxation phenomena to phase separation in binary mixtures and some contributions to the hydration dynamics in the vicinity of biologically active molecules." Thesis, 2018. https://etd.iisc.ac.in/handle/2005/5261.

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The thesis presents detailed results of theoretical analyses based on extensive computer simulation studies with an aim to explore, quantify whenever possible, and understand the collective excitations, relaxation processes and temperature dependent phase separation kinetics in several binary mixtures. We also investigate the structure and dynamics of water in the vicinity of several biologically active proteins and small hydrophobes. Based on the phenomena studied the thesis has been divided into four major parts I. Collective excitations and ultrafast solvation dynamics in binary mixt
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24

CALVAGNA, CHIARA. "Dynamical aspects of hydrophilic solvation from time resolved spectroscopy." Doctoral thesis, 2018. http://hdl.handle.net/2158/1119748.

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25

"Ab initio studies on the size dependence effects of solvation structure and intracluster reaction on aluminum ion(water), magnesium ion(water) and protonated methanol cluster ions." 2002. http://library.cuhk.edu.hk/record=b6073495.

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"November 2002."<br>Thesis (Ph.D.)--Chinese University of Hong Kong, 2002.<br>Includes bibliographical references (p. 206-213).<br>Electronic reproduction. Hong Kong : Chinese University of Hong Kong, [2012] System requirements: Adobe Acrobat Reader. Available via World Wide Web.<br>Mode of access: World Wide Web.<br>Abstracts in English and Chinese.
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26

Mondal, Sayantan. "Theoretical studies of chemical dynamics in complex systems: Nanoconfined water, microdroplets, biomolecular hydration layer, and water-mediated protein association." Thesis, 2020. https://etd.iisc.ac.in/handle/2005/4898.

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The thesis contains theoretical studies of the structure and dynamics in different complex systems. Depending on the systems and properties of interest we divide the thesis into five parts. In the first part, we study chemical dynamics in nanoconfined water. Here we primarily focus on the dielectric properties of dipolar fluids confined inside nano-containers of various sizes and shapes. We discover an extremely slow convergence of the static dielectric constant (ε) of water with the size of the nanospheres. Our studies reveal an ultrafast relaxation of the collective orientation of water whic
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27

Pal, Subrata. "Structure And Dynamics Of Constrained Water : Microscopic Study Of Macromolecular Hydration Using Computer Simulations." Thesis, 2008. https://etd.iisc.ac.in/handle/2005/713.

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The thesis, which contains nine chapters, reports extensive large scale atomistic molecular dynamics (MD) simulation studies of water structure and dynamics at the surface of an anionic micelle, hydration layer of two proteins, and in the grooves of a 38-base pairs long DNA. Understanding the structure and dynamics of water molecules at the surfaces of self-organized assemblies and complex biological macromolecules has become a subject of intense research in recent times. Chapter 1 contains a brief overview of the biomolecular hydration dynamics. Relevant experimental, computational, and theor
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28

Pal, Subrata. "Structure And Dynamics Of Constrained Water : Microscopic Study Of Macromolecular Hydration Using Computer Simulations." Thesis, 2008. http://hdl.handle.net/2005/713.

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The thesis, which contains nine chapters, reports extensive large scale atomistic molecular dynamics (MD) simulation studies of water structure and dynamics at the surface of an anionic micelle, hydration layer of two proteins, and in the grooves of a 38-base pairs long DNA. Understanding the structure and dynamics of water molecules at the surfaces of self-organized assemblies and complex biological macromolecules has become a subject of intense research in recent times. Chapter 1 contains a brief overview of the biomolecular hydration dynamics. Relevant experimental, computational, and theor
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29

Watts, David A. "Dynamics of water use and responses to herbivory in the invasive reed, Arundo donax (L.)." 2009. http://hdl.handle.net/1969.1/ETD-TAMU-2009-05-593.

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The first objective of this study was to investigate the role of an invasive grass species, Arundo donax (L.), on the hydrologic cycle. At a site on the Rio Grande in South Texas, we measured the gas exchange of carbon dioxide and water vapor at the leaf scale and structural characteristics, such as leaf area and shoot density, at the stand scale. In order to assess the effect of water availability, this study was conducted along transects perpendicular to the edge of the river along a potential moisture gradient. The second objective was to quantify the effect of two herbivores, an armored sc
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30

Hussain, Shaukat. "Effect of soil water pressures on population dynamics of Fusarium equiseti, Glocladium virens, Talaromyces flavus and Trichoderma viride, biocontrol agents of Verticillium dahliae in potatoes." Thesis, 1994. http://hdl.handle.net/1957/35756.

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