Y Artificial intelligence (AI) coupled with promising machine learning (ML) techniques well known from computer science is broadly affecting many aspects of various fields including science and technology, industry, and even our day-to-day life. The ML techniques have been developed to analyze high-throughput data with a view to obtaining useful insights, categorizing, predicting, and making evidence-based decisions in novel ways, which will promote the growth of novel applications and fuel the sustainable booming of AI. This paper undertakes a comprehensive survey on the development and application of AI in different aspects of fundamental sciences, including information science, mathematics, medical science, materials science, geoscience, life science, physics, and chemistry. The challenges that each discipline of science meets, and the potentials of AI techniques to handle these challenges, are discussed in detail. Moreover, we shed light on new research trends entailing the integration of AI into each scientific discipline. The aim of this paper is to provide a broad research guideline on fundamental sciences with potential infusion of AI, to help motivate researchers to deeply understand the state-of-the-art applications of AI-based fundamental sciences, and thereby to help promote the continuous development of these fundamental sciences.

The atomic layer deposition process (ALD) is an alternative to the chemical vapour deposition (CVD) method that is universally appreciated for its unique advantages such as excellent repeatability, conformity and thickness control at the atomic level. ALD precursor chemistry has mainly been based on homoleptic compounds such as, but not limited to, metal halides, alkylamides or alkoxides. However, these precursors have drawbacks such as possible halide contamination and low thermal stabilities with respect to the alkylamides and alkoxides. Consequently, heteroleptic precursors were investigated as alternatives to the existing homoleptic counterparts, which have led to the development of several advantageous processes. Nevertheless, no thematic review dedicated to heteroleptic precursor and their properties exists and it seems that no coherent strategy has been adopted for the development of heteroleptic precursors. This thesis gives a brief description of ALD and presents studies on the deposition of thin films of groups 4 and 5 metal oxide films using ALD. A description of the general ALD properties of homoleptic precursors in addition to a review on the thermal ALD of groups 4 and 5 metal oxides from heteroleptic precursors is provided. Trends in the properties of heteroleptic ALD precursors based on a literature review and new experimental data are discussed. Several novel heteroleptic compounds were evaluated for the ALD of thin films of TiO2, ZrO2, Nb2O5 and Ta2O5. The characteristics of these processes were evaluated and the film properties of these oxides were investigated by means of various characterization approaches. The effects of oxygen source, water or ozone, on the film growth characteristics and properties of ZrO2, Nb2O5, and Ta2O5, were also investigated. Mixed alkoxide-alkylamide and alkoxide-amidinate titanium compounds are liquid at room temperature. They are highly volatile, have excellent reactivity towards water and have high thermal stability. The deposited films exhibit high purity and conformability on high aspect ratio substrates. The growth of thin films of ZrO2 from a heteroleptic alkylamide-guanidinate zirconium precursor was notable in that the films grew in the high permittivity cubic phase and the ozone-based process had a high growth rate. Thin films of VOx were deposited from the homoleptic vanadium alkylamide precursor,vanadium tetraethylmethylamide. It was found that the structure and oxidation state of the films could be tuned from an amorphous mixture of VO2 and V2O5 to crystalline VO2 or V2O5. This was accomplished by simply exposing the films to heat treatment in different atmospheres, namely air or N2. Finally, alkylamide-imide precursors were investigated for the ALD of Nb2O5 and Ta2O5 thin films. These precursors are liquid at room temperature, and exhibited high thermal stabilities compared with the earlier known niobium and tantalum ALD precursors. The alkylamide-imide precursors studied had high volatility and excellent reactivity towards both water and ozone. The deposited films were smooth, uniform, and contained only low amounts of impurities.

Catalytic transformation of carbon dioxide into useful organic compounds has attracted much attention due to its economic and environmental benefits. In addition, other reasons are also taken into account, such as the possible utilization of CO2 as a renewable source chemical and the growing concern of the greenhouse effect. CO2 is an abundant, cheap, and safe C1 building block in organic synthesis. However, due to the inert nature of CO2, efficient catalytic processes of its chemical fixation remain a significant challenge. In this work, we have studied a possible pathway for practical utilization of CO2. The reaction of CO2 with epoxides giving cyclic carbonates, has been investigated. New catalyst systems based on cobalt capable of catalyzing the chemical transformation of carbon dioxide are described in detail. Oxygen is a cheap, readily available and environmentally friendly natural oxidant. The catalytic activation of molecular oxygen has great potential in a variety of applications. Catalysis and reactions, which are based on molecular oxygen, can also be considered to be ecologically benign processes. Moreover, catalytic reactions in water are highly desirable in terms of green chemistry. In this context, our purpose was to develop an environmentally friendly catalytic systems, suitable for oxidation of alcohols with molecular oxygen in water solution. In this part of the work, efficient catalysts, based on copper complexes have been synthesized and studied in the presence of TEMPO for the oxidation of benzyl and aliphatic alcohols with molecular oxygen in aqueous and nonaqueous medium.

Expanded porphyrins, porphyrinoids, porphycenes and N-doped nanographenes are multi- ring molecules whose aromaticity cannot be easily predicted based on NMR chemical shifts. The magnetically induced current-density susceptibility and the ring-current path- ways have been elucidated for these molecules at ab initio and density functional theory (DFT) levels using the gauge-including magnetically induced current (GIMIC) method. Calculations showed that the lowest electronic transition of the antiaromatic molecules are purely magnetic transitions which is also the main reason why these molecules sustain large net paratropic ring currents. The photophysical properties of expanded porphyrins, acenes and pyrene have also been studied using quantum mechanical methods. The absorption spectrum including vibrational bands of the acenes and pyrene were simulated and compared with those obtained in high-resolution measurements of the absorption spectra in the visible range. The vibra- tional contributions to the absorption spectra were obtained by using a time-generating function approach, which is computationally faster than alternative approaches. The 0-0 transition energies of acenes and pyrene are reported. Various vibrational modes contributing to the vibrational fine structure of these molecules have been identified. The quantum yield of luminescence was determined for the expanded porphyrins by calculating rate constants for radiative and non-radiative transitions between excited electronic states and the ground state

Combustion of practical fuels proceeds via an extremely large number of elementary reactions, which makes it difficult to model their combustion chemistry. To resolve this problem, combustion chemistry of a practical fuel can be emulated with a small set of surrogate fuels that involves a much more limited number of elementary reactions. In this work, the kinetics of various unsaturated radical reactions have been studied, which are central to the combustion of important surrogate fuels such as propene, 2-methyl-2-butene (2M2B) and methyl-crotonate (MC). Apart from investigating the reaction kinetics on a fundamental level, the practical application of this work is to provide rate coefficients data over a wide range of conditions, which is expected to significantly improve the accuracy of the current combustion models. As the reactions studied in this work are an integral part of the detailed reaction schemes utilized for modeling the combustion of practical fuels. The kinetic experiments presented in this work were conducted using laser photolysis–photoionization mass spectrometer (LP–PIMS) apparatus. Whenever required, the results of LP-PIMS experiments were further supported and extrapolated to the combustion conditions using quantum-chemistry calculations and master equation (ME) modeling. Kinetics of the CH3CCH2 + O2, cis/trans-CH3CHCH + O2, (CH3)2CCH + O2 and (CH3)2CCCH3 + O2 reactions were measured over a wide temperature range (220 – 660 K) and at low pressures (0.3 – 2 Torr). These vinyl-type radicals are derivatives of methyl-group substitution to the α- and/or β-hydrogens of the vinyl radical (C2H3). The main goal of this study was to quantify the effects of the CH3-group substitutions on the kinetics and reactivity of vinyl-type radicals towards O2. Comparing the measured bimolecular rate-coefficients for the aforementioned vinyl-type radical + O2 reactions reveals that the CH3-group substitution to the α- and β-positions of the C2H3 radical has an increasing (~50%) and decreasing (~30%) effect on its reactivity towards O2, respectively. The CH2CHCHC(O)OCH3 radical having a highly resonance-stabilized structure, the reactivity of the CH2CHCHC(O)OCH3 + O2 reaction is expected to be slow. A very low upper-limit (k ≤ 7.5 × 10-17 cm3 molecule-1 s-1) for the bimolecular rate-coefficient of the CH2CHCHC(O)OCH3 + O2 reaction was measured at 600 K. Following this, thermal unimolecular decomposition kinetics of the CH2CHCHC(O)OCH3 radical was studied over the temperature range of 750 – 869 K and at low pressures (< 9 Torr). Subsequently, the measured thermal unimolecular decomposition rate-coefficients were modeled using ME. The kinetics of the reaction between the resonance-stabilized (CH3)2CCHCH2 radical and O2 was studied over the temperature range of 238 – 660 K and at low pressures (0.2 – 5.7 Torr). The most important observation of this study was the opening of high temperature reaction channels at temperatures above 500 K. A thorough single- and multi-reference quantum-chemistry calculations and ME modeling study were performed to corroborate the experimental findings. Importantly, the observed high temperature (T > 500 K) kinetics of the (CH3)2CCHCH2 + O2 reaction is significantly faster than is currently incorporated in the combustion models.

Pipe fouling is a challenging problem in many industrial applications. Current cleaning techniques require halting the production during the cleaning phase and the existing methods are unable to do targeted cleaning, even though fouling is often localized to certain areas inside the pipeline. To address this issue, we use FEM-simulated, time-reversed signals to focus ultrasound power onto a pre-determined location: a fouled pipe residing inside a Plexiglas container. Ultrasound cleaning with similar acoustic power was compared to the time-reversal enhanced method in terms of cleaning efficiency. The cleaning efficiency was determined by measuring how much fouling, by mass, both protocols removed from the surface of a Plexiglas pipe, using similar input electric power and equal cleaning time. Our results indicate that the proposed time-reversal-based technique removes three times more fouling than the standard ultrasound cleaning without focusing. The study extends our previous paper on FEM-based time-reversal focusing [1].

In this thesis, the synthesis and application of tetraalkylphosphonium-based ionic liquids towards the dissolution of cellulose (and lignocellulose) is explored. Ionic liquids were synthesised from trialkylphosphines by quaternisation with alkyl halides or dimethylcarbonate and subsequent anion exchange reactions. The ionic liquids were used to dissolve lignin, and were found only to dissolve cellulose upon addition of a polar aprotic molecular solvent, such as DMSO (dimethylsulfoxide). The cellulose dissolution capabilities of a range of these phosphonium ionic liquids in combination with DMSO was studied. It was found that these organic electrolyte solutions were very effective solvents for cellulose, with a high molar dissolution capacity. At the greatest extent, only one mole of ionic liquid per glucose units in cellulose is needed to dissolve cellulose. The role of the cation and anion in the dissolution process is explored, with the aid of solvent parametisation techniques and NMR studies. Other solvents, including GVL (gamma-valerolactone), were explored as greener replacements for DMSO. For the shorter chain phosphonium ionic liquids with DMSO and GVL, upper critical solution temperature behaviour was observed and explored in more detail. In these solutions, cellulose is only soluble at high temperatures, and reforms at low temperatures to form a gel with a spherical micro-particle morphology. The phase behaviour of hydrophobic phosphonium ionic liquids, DMSO, and water was studied and applied to the recovery of the ionic liquid after cellulose dissolution in the electrolyte solutions. Ternary phase diagrams of three of the hydrophobic ionic liquids in combination with DMSO and water were constructed. Finally, phosphonium ionic liquid and deuterated DMSO electrolytes were studied and successfully used for the NMR analysis of high molecular weight cellulose materials. Future work in this area is expected to focus further on the theoretical understanding of cellulose dissolution in phosphonium ionic liquid-based organic electrolyte solutions - with expanded NMR measurements, and other experimental techniques, in tandem with molecular dynamics modelling. Additionally, it is expected that techniques for the solution-state NMR of cellulose will be applied at extended range of analytes, including but not limited to, whole biomass, modified and unmodified nano-celluloses, and high molecular weight cellulose derivatives. The thermo-responsive behaviour (UCST-type) phase-separation of cellulose will continue to be explored especially in its application to new materials, included fibres and shaped spherical particles.

O-GlcNAcylation is an abundant post-translational modification in the nervous system, linked to both neurodevelopmental and neurodegenerative disease. However, the mechanistic links between these phenotypes and site-specific O-GlcNAcylation remain largely unexplored. Here, we show that Ser517 O-GlcNAcylation of the microtubule-binding protein Collapsin Response Mediator Protein-2 (CRMP2) increases with age. By generating and characterizing a Crmp2S517A knock-in mouse model, we demonstrate that loss of O-GlcNAcylation leads to a small decrease in body weight and mild memory impairment, suggesting that Ser517 O-GlcNAcylation has a small but detectable impact on mouse physiology and cognitive function. © 2019 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited.

Nature of science (NOS) describes what science is, how it works, how scientists operate, and the interaction between science and society. As a crucial element of scientific literacy, knowledge about NOS is widely recognized as one of the key aims of chemistry education. To enhance students understanding of NOS, teachers need adequate understanding of NOS as well as sufficient pedagogical content knowledge related to NOS for translating their understanding of NOS into classroom practice. This thesis reports an educational design research project on the design and development of a pre-service chemistry teacher education course on NOS instruction. Educational design research is the systematic study of the design and development of educational interventions for addressing complex educational problems. It advances the knowledge about the characteristics of designed interventions and the processes of design and development. The thesis consists of four interconnected studies and documents two iterative design research cycles of problem analysis, design, implementation, and evaluation. The first two studies describe how NOS is presented in the national frame curricula and upper secondary school chemistry textbooks. These studies provide a quantitative method for analysis of representations of NOS in chemistry textbooks and curricula, as well as describe the components of domain-specific NOS for chemistry education. The other two studies document the design, development, and evaluation of the goals and instructional practices used on the course. Four design solutions were produced: (i) description of central dimensions of domain-specific NOS for chemistry education, (ii) research group visits to prevent the diluting of relevance to science content and research, (iii) a teaching cycle for explicit and structured opportunities for reflection and discussion, and (iv) collaborative design assignments for translating NOS understanding into classroom practice. The evaluations of the practicality and effectiveness of the design solutions are based on the reflective essays and interviews of the pre-service teachers, which were collected during the course, as well as on the four in-depth interviews of selected participants, collected a year after they had graduated as qualified teachers. The results suggest that one critical factor influencing pre-service chemistry teachers commitment to teach NOS was the possibility to implement NOS instruction during the course. Thus, the use of collaborative peer teaching and integrating student teaching on NOS instruction courses is suggested as a strategy to support the development of the attitudes, beliefs, and skills necessary for teaching NOS. And even though the outside forces of school culture (e.g. school community, curriculum, textbooks) tend to constrain rather than support novice teachers efforts to implement new practices, the results also demonstrate that a pre-service teacher education course can be successful in producing innovators or early adopters of NOS instruction. Thus it might be one of the first steps in the challenging task of injecting NOS instruction into the chemistry curriculum for enhancing students understanding of NOS and strengthening their scientific literacy.

Aerosol particle optical properties were measured continuously between years 2013-2015 at the Marambio station in the Antarctic Peninsula. Annual cycles of particle scattering and absorption were studied and explained using measured particle chemical composition and the analysis of air mass transport patterns. The particle scattering was found elevated during the winter but the absorption did not show any clear annual cycle. The aerosol single scattering albedo at lambda = 637 nm was on average 0.96 +/- 0.10, with a median of 0.99. Aerosol scattering Angstrom exponent increased during summer, indicating an increasing fraction of fine mode particles. The aerosol was mainly composed of sea salt, sulphate and crustal soil minerals, and most of the particle mass were in the coarse mode. Both the particle absorption and scattering were increased during high wind speeds. This was explained by the dominance of the primary marine sea-spray and wind-blown soil dust sources. In contrast, the back-trajectory analysis suggested that long-range transport has only a minor role as a source of absorbing aerosol at the peninsula.