Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

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Conceptual density functional theory.

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Principles Of Fluorescence Spectroscopy

The increasing energy demand in the near future will force us to seek environmentally clean alternative energy resources. The emergence of nanomaterials as the new building blocks to construct light energy harvesting assemblies has opened up new ways to utilize renewable energy sources. This article discusses three major ways to utilize nanostructures for the design of solar energy conversion devices:  (i) Mimicking photosynthesis with donor−acceptor molecular assemblies or clusters, (ii) semiconductor assisted photocatalysis to produce fuels such as hydrogen, and (iii) nanostructure semiconductor based solar cells. This account further highlights some of the recent developments in these areas and points out the factors that limit the efficiency optimization. Strategies to employ ordered assemblies of semiconductor and metal nanoparticles, inorganic-organic hybrid assemblies, and carbon nanostructures in the energy conversion schemes are also discussed. Directing the future research efforts toward utiliza...

Meeting the Clean Energy Demand: Nanostructure Architectures for Solar Energy Conversion

Because of its fundamental importance in many branches of science, hydrogen bonding is a subject of intense contemporary research interest. The physical and chemical properties of hydrogen bonds in the ground state have been widely studied both experimentally and theoretically by chemists, physicists, and biologists. However, hydrogen bonding in the electronic excited state, which plays an important role in many photophysical processes and photochemical reactions, has scarcely been investigated.Upon electronic excitation of hydrogen-bonded systems by light, the hydrogen donor and acceptor molecules must reorganize in the electronic excited state because of the significant charge distribution difference between the different electronic states. The electronic excited-state hydrogen-bonding dynamics, which are predominantly determined by the vibrational motions of the hydrogen donor and acceptor groups, generally occur on ultrafast time scales of hundreds of femtoseconds. As a result, state-of-the-art femtos...

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Hydrogen Bonding in the Electronic Excited State

C60 solutions in benzonitrile have been found to show concentration dependent optical absorption behaviour. At lower concentrations ( 100 μM), however, the C60 solutions in benzonitrile show very broad absorption tail, extending beyond 900 nm. At higher concentrations the solutions are also visually opaque. From picosecond laser flash photolysis experiments it is seen that the triplet quantum yield of C60 in benzonitrile at higher concentrations (∼400 μM) is much less than unity and increases with the dilution while in decalin and benzene it is always close to unity and independent of the C60 concentration. Dynamic light scattering experiments indicate the presence of particles of mean size of about 250 nm in C60 solutions in benzonitrile with concentration >100 μM, while in <100 μM solutions no such particles have been observed. Such particles are also not o...

Aggregation of Fullerene, C60, in Benzonitrile

The femtosecond fluorescence upconversion technique is used to study the effect of viscosity on the excited state relaxation dynamics of an amyloid fibril sensor, thioflavin-T, in different solvent media. The excited state decay in all of the solvents is seen to be dependent on the emission wavelength. From the constructed time-resolved emission spectra, it is seen that the present system shows dynamic Stokes’ shift as well as an appreciable increase in the spectral width with time. These temporal spectral characteristics of time-resolved emission spectra have been assigned to the formation of a new emissive species from the locally excited state of the thioflavin-T molecule. The formation of the new emissive state from the locally excited state is also supported by the fact that an iso-emissive point appears in the time-resolved area normalized emission spectra. From the detailed study on the excited state dynamics of thioflavin-T as a function of solvent viscosity, it is concluded that the new emissive ...

Viscosity effect on the ultrafast bond twisting dynamics in an amyloid fibril sensor: thioflavin-T.

The fundamental process of bond twisting that is responsible for the fluorescence sensing activity of the most extensively used amyloid fibril sensor, Thioflavin T, has been revealed using ultrafast time-resolved fluorescence spectroscopy. From the wavelength-dependent fluorescence decay kinetics and the subsequently constructed time-resolved emission spectra (TRES), the dynamic Stokes shift and the change in the spectral width were observed. These results are rationalized on the basis of the proposition that, following photoexcitation, Thioflavin T undergoes ultrafast bond twisting to form a twisted intramolecular charge-transfer state that is weakly emissive in nature. Formation of the twisted state from the local excited state was found to occur in the subpicosecond time domain (time constant ≈ 570 fs). Quantum chemical calculations support the proposition of the bond twisting process in the photoexcited Thioflavin T and suggest that the twisting around the central C−C single bond, rather than the C−N ...

Sukhendu Nath

Papers

Aggregation of Fullerene, C60, in Benzonitrile

Viscosity effect on the ultrafast bond twisting dynamics in an amyloid fibril sensor: thioflavin-T.

Ultrafast bond twisting dynamics in amyloid fibril sensor.

Hardness, Chemical Potential, and Valency Profiles of Molecules under Internal Rotations

Effect of solvent polarity on the aggregation of C60