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Showing 1 to 12 of 12 for “"QUANTUM CALCULATIONS"”.
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Kinetic and Mass Transfer of Peroxone Oxidation of Toluene Using Ultra Sonic Spray: Ab Initio Quantum Calculations and Numerical Modeling
… Ab initio studies, using the coupled cluster calculations method, were conducted to investigate the kinetics of ozone degradation in gas and aqueous phases considering the ozone-hydroperoxyl radical reaction and the dissociation equilibrium of the hydroperoxyl radical. The predictions of the …
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Towards Ion Channel Based Nanofluidic Devices: Simulations of Water and Electrolyte Transport in Nanotubes and Channels
… multiscale framework that consists of quantum calculations, molecular dynamics simulations and continuum theory that can be used to model electrolytic transport in micro-nano interconnect devices. Effects of nanoscale confinement and partial charges, that stem from quantum calculations, …
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ΣΥΝΘΕΣΗ ΦΑΣΜΑΤΟΣΚΟΠΙΚΗ ΚΑΙ ΚΒΑΝΤΟΧΗΜΙΚΗ ΜΕΛΕΤΗ ΣΥΜΠΥΚΝΩΜΕΝΩΝ (Β) ΚΙΝΟΞΑΛΙΝΙΚΩΝ ΣΥΣΤΗΜΑΤΩΝ ΚΑΙ ΠΑΡΑΓΩΓΩΝ ΤΟΥΣ
… OF SPECTROCHEMICAL DATA WITH THE RESULTS OF QUANTUM CALCULATIONS (CNDO/2-CI METHOD). INFRARED SPECTROSCOPY. NUCLEAR MAGNETIC RESONANCE (1H AND 13C-NNIR) INCONNECTION WITH A CALCULATED ELECTRONIC CHARGE. POLAROGRAPHY OF 1,4-DIOXIDES AND QUINOXALINES. RELATION BETWEEN THE E1/2R AND ELUMO. …
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Topological Quantum Computing with Majorana Zero Mode Qubits: Theory and State of the Art
Topological Quantum Computing (TQC) has been proposed as a strong candidate for universal quantum computation, due to its inherent capability for fault-tolerance in the form of error detection and correction, and robustness against decoherence. Specifically, over the last decade significant …
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Oxygen self-diffusion via a mobile intermediate species in rutile titania
… of magnitude larger than that predicted by quantum calculations. Methods to effectively control the equilibrium concentration of oxygen interstitials via surface manipulation are suggested that may be utilized to effectively p-dope rutile titania.
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Coarse-graining and data mining approaches to the prediction of structures and their dynamics
… of crystal structure prediction, by using quantum calculations.
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Surface-mediated mechanisms for defect engineering in metal oxides
… gas-solid exchange) and computational (ab initio quantum calculations, continuum models) efforts aimed at understanding the (1) injection of oxygen interstitials via an active site exchange mechanism in rutile titanium dioxide (TiO2) and wurtzite zinc oxide (ZnO), and (2) electric-field induced …
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Electron capture and ionization dynamics in ion-Rydberg collisions
… all particle collisions must be calculated via quantum mechanics in order to obtain meaningful results. The problem with quantum mechanical calculations is that each state and sub-state of a collision system must be specified prior to the calculation. This requires an enormous amount of storage …
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Analysing Vibrational Circular Dichroism: Confidence Levels for Absolute Chirality Assignment
… find stable conformational minima, followed by quantum calculations using density functional theory (DFT) to find the vibrational modes. DFT calculations are performed using the B3LYP and B3PW91 functionals, in conjunction with the 6-31G(d,p) and cc-pVTZ basis sets. Comparison between calculated …
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Planning And Interpretation Of Late Stage Functionalisation Reactions
… model with a graph neural network, semiempirical quantum calculations, and a simple baseline with rules-based featurisation. Second chapter describes a DFT-free reformulation of DP5 probability. We develop and use an end-to-end neural network to predict both chemical shifts and associated …
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Addition and recombination reactions of unsaturated radicals using a novel laser kinetics spectrometer
… disappearance rates compare well with ab initio quantum calculations. The combined measurements and calculations provide improved estimates for other vinyl + alkene reactions.
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Computational simulations of excitation energy transfer and electron transfer in biological systems
… patterns enabling these processes. As high level quantum calculations of an entire macromolecule are prohibitively expensive, and classical studies lack insight into electronic states, hybrid quantum-classical approaches are the most promising for simulating this type of process. In this …