Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 8 of 8 for “"Chemical problems"”.
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Chemical Problems in Radiofrequency Spectroscopy
Made available in DSpace on 2015-05-12T17:02:28Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 0006967.PDF: 3303782 bytes, checksum: a98c8486313757b8976f38de252f4604 (MD5) Previous issue date: 1953
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ΣΥΜΠΛΟΚΕΣ ΕΝΩΣΕΙΣ ΤΩΝ CO(II), NI(II), CU(II), ZN(II), PD(II), ΚΑΙ PT(II) ΜΕ ΥΠΟΚΑΤΑΣΤΑΤΕΣ ΠΟΥ ΠΕΡΙΕΧΟΥΝ ΔΕΥΤΕΡΟΤΑΓΗ ΑΜΙΔΙΚΗ ΟΜΑΔΑ, ΑΡΩΜΑΤΙΚΗ ΚΑΡΒΟΞΥΛΙΚΗ ΟΜΑΔ...
… AN IMPORTANT ART OF A NUMBER OF CURRENT CHEMICAL PROBLEMS. RECENT REVIEWS, PAPERS AND PROCEEDINGS OF INTERNATIONAL CONFERENCES CLEARLY SHOW THAT RESEARCH INTEREST IS CENTRED ON THESTRUCTURE AND STABILITY OF METAL ION COMPLEXES WITH AMIDES, LIGOPEPTIDES, PROTEINS AND RELATED LIGANDS; OF …
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Affordable Quantum Chemistry via Data-Driven and Local Approximations to Non-Covalent Interactions
… in turn, is of crucial importance for chemical problems like the modeling of protein-ligand interactions or molecular crystals and clusters. Unfortunately, the expensive computational cost of QC calculations prohibits their routine use in high-throughput computational workflows. The …
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Machine learning for electronic structure
… to predict a predetermined set of quantum chemical properties and need to be retrained if an application requires properties outside of this set. Therefore, the focus of this thesis is constructing ML models that are capable of directly predicting the electronic structure of a system of …
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Novel Ansätze for Stochastic Coupled Cluster
… a potential route to allow larger quantum chemical problems to be treated on near-term noisy intermediate-scale quantum (NISQ) devices. Finally, the new developements in this work are combined to obtain a unitary stochastic representation of a MRCC wavefunction. Both UCCMC and the …
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Computers for chemistry and chemistry for computers: From computational prediction of reaction selectivities to novel molecular wires for electrical devices
… my Ph. D. research aimed to bridge both of these chemical subdivisions. Therefore, while part I of this dissertation focuses on new structure-based computational methodologies to predict selectivities of organic and enzymatic reactions, part II is concerned with the design, the synthesis and the …