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Search results for: computational chemistry
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International Journal of Computational Engineering & Management IJCEM
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Journal of Advanced Computational Intelligence and Intelligent Informatics
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Wiley Interdisciplinary Reviews-Computational Molecular Science
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International Journal of Computational Bioinformatics and In Silico Modeling
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International Journal of Computational Biology and Drug Design
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IEEE-ACM Transactions on Computational Biology and Bioinformatics
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Transactions of the Japan Society for Computational Engineering and Science
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International Journal of Computational Methods and Experimental Measurements
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Jisuan Wuli/Chinese Journal of Computational Physics
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Proceedings of International Conference on Computational Thinking Education
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International Journal for Computational Civil and Structural Engineering
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IEEE Transactions on Emerging Topics in Computational Intelligence
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IEEE Journal on Multiscale and Multiphysics Computational Techniques
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublicationThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Analysis of "green methanol" production from carbon dioxide acquired from negative emission power plants using CFD approach for catalytic reactor
PublicationThe growing global demand for energy, coupled with the urgent need to reduce carbon dioxide (CO₂) emissions, has led to the development of innovative energy cycles such as the negative CO₂ gas power plant (nCO2PP). Carbon dioxide storage and reuse in current industries is therefore becoming an important issue. The answer to this is the process of synthesizing methanol, commonly used in many industries from captured carbon dioxide...
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International Journal for Computational Biology
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International Journal of Computational Methods
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COMPUTATIONAL INTELLIGENCE
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COMPUTATIONAL GEOSCIENCES
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Mathematical and Computational Forestry & Natural-Resource Sciences (MCFNS)
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Journal of Computational and Applied Research in Mechanical Engineering (JCARME)
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International Journal for Computational Methods in Engineering Science & Mechanics
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Proceedings of the Institution of Civil Engineers-Engineering and Computational Mechanics
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Jisuan Lixue Xuebao/Chinese Journal of Computational Mechanics
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International Journal of Computational Materials Science and Surface Engineering
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International Journal of Software Science and Computational Intelligence-IJSSCI
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QUEUE I
EventsFaculty of Applied Physics and Mathematics of Gdańsk Tech invites international students to the next summer school - Quantum and Molecules I (QUEUE I), organized within the ScienceApp project.
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Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems
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IEEE Journal on Exploratory Solid-State Computational Devices and Circuits
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Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
PublicationThe development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this...
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Communications in Computational Physics
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ADVANCES IN COMPUTATIONAL MATHEMATICS
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COMPUTATIONAL OPTIMIZATION AND APPLICATIONS
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JOURNAL OF COMPUTATIONAL PHYSICS
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INVESTIGATIONS OF THE EMISSION CHARACTERISTICS OF A DUAL-FUEL GAS TURBINE COMBUSTION CHAMBER OPERATING SIMULTANEOUSLY ON LIQUID AND GASEOUS FUELS
PublicationT his study is dedicated to investigations of the working process in a dual-fuel low-emission combustion chamber for a floating vessel’s gas turbine. As the object of the research, a low-emission gas turbine combustion chamber with partial premixing of fuel and air inside the outer and inner radial-axial swirls was chosen. The method of the research is based on the numerical solution of the system of differential...
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The Metal-Free Regioselective Deuteration of 2-Methylquinolin-8-ol and 2,5-Dimethylquinolin-8-ol, Spectroscopic and Computational Studies
PublicationAbstract: Aim and Background: Introducing deuterium to a molecule is of interest to a wide variety of research, including investigation of reaction mechanisms or kinetics, analysis of drug metabolism, structural elucidation of molecules, and syntheses of isotopically labeled materials used for NMR spectroscopy and medicinal research. Objective: The transition-metal-free regioselective deuteration of 2-methylquinolin-8-ol...
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Unique agreement of experimental and computational infrared spectroscopy: a case study of lithium bromide solvation in an important electrochemical solvent
PublicationInfrared (IR) spectroscopy is a widely used and invaluable tool in the studies of solvation phenomena in electrolyte solutions. Using state-of-the-art chemometric analysis of a spectral series measured in a concentration-dependent manner, the spectrum of the solute-affected solvent can be extracted, providing a detailed view of the structural and energetic states of the solvent molecules influenced by the solute. Concurrently,...
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Julien Guthmuller prof. dr hab.
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Green analytical chemistry as an integral part of sustainable education development
PublicationGreen chemistry is an important way of thinking in the field of chemistry and aims to conduct processes in accordance with the principles of sustainable development. It is the application of a wide range of principles that minimize the impact of both chemical processes and products on the environment. And what about analytical chemistry? Without a doubt, analytical chemistry plays an important role in the sustainable development...
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COMPUTATIONAL GEOMETRY-THEORY AND APPLICATIONS
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Computational and Mathematical Methods in Medicine
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Computational Methods in Applied Mathematics
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History and Milestones of Green Analytical Chemistry
PublicationDue to the increased environmental consciousness, Green Analytical Chemistry (GAC) is an important concept steadily gaining popularity, as its implementation facilitates the decrease the detrimental effect analytical chemistry methodologies may have on the environment. In this chapter, a brief overview of the history of Green Analytical Chemistry (GAC) and its milestones was given. Emphasis has been put on the beginnings of green...
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Green Analytical Chemistry: Summary of Existing Knowledge and Future Trends
PublicationAnalysis of recent publications in green analytical chemistry shows the current trends and future needs in this area. The main issues are related with search for cheaper, more efficient, more accurate, greener and miniaturized alternatives. Miniaturization is perhaps, the most notable current trend in analytical chemistry. Rapid developments and improvements in instrumentation have led to impressive range of benchtop technology...
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A standard analytical method as the common good and pollution abatement measure
PublicationA standard method can be considered as a common-good “resource,” and the solution to “the commons” problems usually lies in societal self-organization. The multi-criteria decision analysis (MCDA) was applied to model complex phenomena, such as the standard selection for imidacloprid determination. In this process, the standard was self-selected by the analytical chemistry society. The results show that analytical chemistry is a...
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Green Chemistry Metrics with Special Reference to Green Analytical Chemistry
PublicationThe concept of green chemistry is widely recognized in chemical laboratories. To properly measure an environmental impact of chemical processes, dedicated assessment tools are required. This paper summarizes the current state of knowledge in the field of development of green chemistry and green analytical chemistry metrics. The diverse methods used for evaluation of the greenness of organic synthesis, such as eco-footprint, E-Factor,...
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Green analytical chemistry: Social dimension and teaching
PublicationGreen Analytical Chemistry (GAC) is the idea which every analytical chemist should be familiar of. Due to continuous improvement in the subject both from the aspects of theory and experimentation, the dynamic way analytical chemistry studies are evolving in the frame of chemistry degrees should not be surprising. Recently, many efforts have been made in order to include Green Chemistry principles to Education, also in the field...
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A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2 H -chromene and 2-(1-phenylpropylidene)malononitrile
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Metrics for green analytical chemistry
PublicationGreen analytical chemistry, although not being a new concept, does not have a greenness metrics system. Green chemistry metrics are not suitable for analytical procedure assessment because they often refer to the mass of the product. Some efforts have been made to develop suitable metrics for analytical chemistry. Some are simple to use but do not cover all aspects of analytical methods’ environmental impact. Others are more comprehensive...
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Green Chemistry in Higher Education: State of the Art, Challenges, and Future Trends
PublicationNowadays, there is increasing interest in global sustainability, and thus, university students would like to know how human actions affect the health status of our planet. This is mainly due to their basic knowledge of problems such as global warming and greenhouse gases. Students would like to gain knowledge on how to safeguard the earth for future generations. This must involve changes in education programs at interested institutions...