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Showing 1 to 20 of 42 for “"Theoretical chemistry"”.
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Quartic Force Fields for Electronically Excited States of Interstellar Molecules
<p>Theoretical chemistry has advanced to the point where spectroscopic data can be produced that is directly comparable to high-accuracy experimental results. Quartic force field (QFFs) methods are one of the most efficient means of generating this data and have even shown spectroscopic accuracy …
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Theoretical investigation of Stokes shifts and reaction pathways
… make this a feasible source of renewable energy. Theoretical chemistry is a powerful tool which can provide insight into the processes involved and the properties of materials, allowing us to predict substances that might improve the efficiency of these devices. In this work, we explore how the …
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Dynamics of open-shell van der Waals complexes
Contains fulltext : 60679.pdf (Publisher’s version ) (Open Access)
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WAVEPACKET APPROACHES TO DISSIPATIVE QUANTUM DYNAMICS
Many processes arising in Chemistry, Physics and Biology show quantum effects. Representative examples are chemical reactions involving light atoms, energy transfer in complex environments, electronic and geometrical properties of complex and bulk systems, tunneling phenomena etc. Theoretical …
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Equilibration of deep neural networks and carrier chirality in Rashba systems
… Using landscape exploration tools developed in theoretical chemistry, we resolve the structure of the loss function landscape, from which we can draw conclusions for the relaxational dynamics of typical optimisers and, consequently, for deep learning. The second part investigates how a …
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Efficient Fock Space Configuration Interaction Approaches For Large Strongly Correlated Systems
… and compact data storage devices. Although theoretical chemistry calculations could aid our understanding of the magnetic couplings present in these types of systems, they are often multiconfigurational in nature, making them difficult to model with tradi- tional single-reference approaches. …
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Computational electronic structure studies of novel condensed matter phases
… My research was exclusively in the field of theoretical chemistry and materials science: I employed high-performance computing tools to perform electronic structure investigations of novel crystalline materials synthesized, some for the very first time, in the group. My placement in the …
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On Machine Learning Loss Landscapes
… Here, tools from the energy landscapes field in theoretical chemistry are used to study these questions for neural networks and Gaussian processes. This cross-disciplinary approach is facilitated by a collection of analogues between both fields, such as the concept of heat capacity, monotonic …
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Study and analysis of surface charge collection and emission spectrum of plasma ashing process
This research presents an important observation on the total surface charge collection using quantox wafers through the measurement of surface voltage (Vs) on wafer surface with contactless Kelvin Probe for changes in parameters during plasma ashing. In this report, it is covered on the plasma …
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The physicochemical and antioxidant properties of double-boiled kelulut honey
Kelulut honey is a unique Malaysian food that has beneficial components and high potential in many health aspects. In commercial processing plant, honey is usually subjected to thermal treatment, where its quality is compromised due to unstable and thermolabile components. Therefore, double boiling …
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Study mass transfer of Cd, Hg, As, DDT and chlordane through adsorption onto granular activated carbon
The kinetic theory of liquid indicates that diffusion coefficient for the dilute liquid at ordinary pressure is essentially independent of mixture composition. Mass transfer is important in separation and adsorption process. However, diffusion may also be caused by other features. Because of the …
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Multidimensional Spectra from Classical trajectories
Multidimensional spectroscopy plays an important role in determining the dynamical and structural properties of chemical and biological systems. Exact quantum dynamical calculations for large complex systems are difficult. That opens the window for approximations to quantum dynamics to incorporate …
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Exploring the Electronic Structure of Strongly Correlated Molecular Systems using Tensor Product Selected Configuration Interaction
The field of theoretical chemistry has provided undeniably useful insights about molecular systems that otherwise, through experiment, would not be obtainable. We are constantly developing new and improved methods to fill in the gaps about how various factors including the electronic structure can …
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Quantum-classical and semiclassical path integral methods for condensed phase dynamics
… for condensed phase dynamics remains central to theoretical chemistry. Since the full quantum treatment only limits to a system with a few degrees of freedom, the partition of the entire system into a subsystem for which quantum mechanical description is necessary and the bath which can be …
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Computational simulations of excitation energy transfer and electron transfer in biological systems
… techniques aimed to advance two directions of theoretical characterization of excitation and electron transfer processes in biomolecules: (i) accurate description of the energetic parameters of excitation energy transfer in photosynthetic complexes (ii) identification of the electron transfer …
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Search for valence transitions in MgEu alloys
<p>An experimental investigation has been performed on a series of MgEu alloys, ranging in concentration from 46 ppm to 33.84 a/o Eu, in order to study the possibility of a valence transition occurring in this system. Part of the experimental study was performed in collaboration with Dr. Gopal …
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Development of titanium dioxide nanoparticles/nanosolution for photocatalytic activity
Biological and chemical contaminants by man-made activities have been serious global issue. Exposure of these contaminants beyond the limits may result in serious environmental and health problem. Therefore, it is important to develop an effective solution that can be easily utilized by mankind. …
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Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /
… with an accuracy comparable to the most accurate theoretical determinations in the literature.
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Development and Application of Explicitly Correlated Wave Function Based Methods for the Investigation of Optical Properties of Semiconductor Nanomaterials
… nature leads to extensive experimental and theoretical research on the capabilities of these quantum dots for many application purposes.</p> <p>However, in order to be able to understand and thus further the development of these materials, one must first understand the fundamental …
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Optimization of the valence energy variance of the CuH molecule
We developed the concept of split-'t to deal with the large molecules (in terms of the number of electrons and nuclear charge Z). This naturally leads to partitioning the local energy into components due to each electron shell. The minimization of the variation of the valence shell local energy is …
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