Theoretische Chemie
"Osobennosti swojstw komplexonow monoaminnogo tipa i ih komplexow"
13C-NMR of Natural Products
13C-NMR- Spektroskopie
15N Tracing of Microbial Assimilation, Partitioning and Transport of Fertilisers in Grassland Soils
This book presents innovative research on soil nitrogen cycling and nitrate leaching with a view to improving soil management and fertiliser nitrogen use efficiency and reducing nitrogen leaching losses. In this regard, nitrogen-15 (15N)-labelled fertiliser was used as a biochemical and physical stable isotope tracer in laboratory and field experiments. The major outcome of the research was the development, validation and application of a new compound-specific amino acid 15N stable isotope probing method for assessing the assimilation of fertiliser nitrogen by soil microbial biomass. The novelty of the method lies in its tracing of incorporated nitrogen into newly biosynthesised microbial protein in time-course experiments using gas chromatography-combustion-isotope ratio mass spectrometry. The approach provides previously unattainable insights into the microbial processing of different nitrogen fertilisers in different soils. Further, it identifies the mechanistic link between molecular-scale processes and observations of field-scale fertiliser nitrogen immobilisation studies. The method and the results presented here will have far-reaching implications for the development of enhanced recommendations concerning farm-based soil management practices for increasing soil productivity and reducing nitrogen losses, which is essential to minimising environmental impacts.
15N Tracing of Microbial Assimilation, Partitioning and Transport of Fertilisers in Grassland Soils
This book presents innovative research on soil nitrogen cycling and nitrate leaching with a view to improving soil management and fertiliser nitrogen use efficiency and reducing nitrogen leaching losses. In this regard, nitrogen-15 (15N)-labelled fertiliser was used as a biochemical and physical stable isotope tracer in laboratory and field experiments. The major outcome of the research was the development, validation and application of a new compound-specific amino acid 15N stable isotope probing method for assessing the assimilation of fertiliser nitrogen by soil microbial biomass. The novelty of the method lies in its tracing of incorporated nitrogen into newly biosynthesised microbial protein in time-course experiments using gas chromatography-combustion-isotope ratio mass spectrometry. The approach provides previously unattainable insights into the microbial processing of different nitrogen fertilisers in different soils. Further, it identifies the mechanistic link between molecular-scale processes and observations of field-scale fertiliser nitrogen immobilisation studies. The method and the results presented here will have far-reaching implications for the development of enhanced recommendations concerning farm-based soil management practices for increasing soil productivity and reducing nitrogen losses, which is essential to minimising environmental impacts.
21st Century Challenges in Chemical Crystallography I
21st Century Challenges in Chemical Crystallography I
21st Century Challenges in Chemical Crystallography II
21st Century Challenges in Chemical Crystallography II
3D QSAR in Drug Design
8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)
9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)
A Brief Study of Computational Methods to Locate Reaction Mechanism
This book deals with an outline of the theoretical/computational algorithms required to carry out a study of reaction mechanism in the framework of the transition state theory. Since the goal of computational study of kinetics and reaction mechanism are finding equilibrium geometries, transition states and reaction paths lie on a potential energy surface (PES) connecting reactants and products to the transition states, an overview of computational algorithms is required for the understanding of the theoretical tools remain behind. Thus, herein, the geometry optimization procedure of both for minima and first order saddle point has been addressed. Additionally, density functional theory (DFT) and Hartree-Fock (HF) methods have been discussed to predict the energy of chemical structures. Lastly, the function of basis set and the effect of solvation of the molecules has been explored.
A Computational Study of Keto-Enol Equilibria of Catechol
A História de Quantum Land
A Local Complete Active Space Second-Order Perturbation Theory Method
A Mechanical String Model of Adiabatic Chemical Reactions
The main subjects are: - a comprehensive mathematical description of molecular systems, - a new reaction path concept, - an algorithm for following the reaction path.The reaction path's tangent is determined by an excitation vector and the saddle points surrounding a minimizer can be localized without further information. A procedure appropriate to trace these reaction paths is presented.
A model to determine oxygen mass transfer coefficient in bioreactors
The objective of this paper is to present an experimentally validated mechanistic model to predict the oxygen transfer rate coefficient (Kla) in aeration tanks for different water temperatures. Using experimental data created by Hunter and Vogelaar, the formula precisely reproduces experimental results for the standardized Kla at 20 0C, comparatively better than the current model used by ASCE 2-06 based on the equation Kla20 = Kla. (¿)(20-T) where T is in 0C. Currently, reported values for ¿ range from 1.008 to 1.047. Because it is a geometric function, large error can result if an incorrect value of ¿ is used. Establishment of such value for an aeration system can only be made by means of series of full scale testing over a range of temperatures required. The new model predicts oxygen transfer coefficients to within 1% error compared to observed measurements. This is a breakthrough since the correct prediction of the volumetric mass transfer coefficient (Kla) is a crucial step in the design, operation and scale up of bioreactors including wastewater treatment plant aeration tanks, and the equation developed allows doing so without resorting to multiple full scale testings.
A New Chemical Treatment Technique for Paper Documents Preservation