Browsing by Subject "Physical chemistry"
Now showing items 1-20 of 31
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Advances in Forces Fields for Small Molecules, Water and Proteins: from Polarization to Neural Network
(2018)Molecular dynamics (MD) simulations is an invaluable tool to investigate chemical and biological processes in atomic details. The accuracy of MD simulations strongly depends on underlying force fields. In conventional molecular ... -
Advances in Real-time 3D Single Particle Tracking Microscopy for Particle-by-Particle In-Situ Characterization of the Nanoparticle Protein Corona
(2022)Single-molecule spectroscopic (SMS) measurements have revolutionized biological science due to their ability to directly observe exactly one molecule in the crowd. This single molecule observation removes the ensemble average, ... -
Aqueous Desolvation and Molecular Recognition: Experimental and Computational Studies of a Novel Host-Guest System Based on Cucurbit[7]uril
(2012)Molecular recognition is arguably the most elementary physical process essential for life that arises at the molecular scale. Molecular recognition drives events across virtually all length scales, from the folding of proteins ... -
Caging and Transport in Simple Disordered Systems
(2021)Recent advances on the glass problem motivate reexamining classical models of caging and transport. In particular, seemingly incompatible percolation and mean-field caging descriptions on the localization transition call ... -
Control and Characterization of Electron Transfer with Vibrational Excitations
(2018)The interactions between electronic dynamics and the molecular vibrations in a donor-‐‑bridge-‐‑acceptor (DBA) structure lie at the core of electron transfer (ET) reactions mechanisms. Aiming to control and characterize ... -
Density Functional and Ab Initio Study of Molecular Response
(2014)Quantum chemistry methods nowadays reach its maturity with various robust ground state correlation methods. However, many problems related to response do not have satisfactory solutions. Chemical reactivity indexes are some ... -
Deposition of Nano-scale Particles in Aqueous Environments --Influence of Particle Size, Surface Coating, and Aggregation State
(2012)This work considers the transport and attachment of nanoscale particles to surfaces and the associated phenomena that dictate particle-surface interactions. A consideration of the deposition of nano-scale particles on surfaces ... -
Development and Application of Scaling Correction Methods in Density Functional Theory
(2021)Density functional theory (DFT) has become the main working horse for performing electronic structure calculations for chemical and physical systems nowadays. The theory is exact in principle, however, a density functional ... -
Development of Advanced MRI Methods for Improving Signal and Contrast in Biomedical Imaging Applications
(2012)This dissertation reports advances in magnetic resonance imaging (MRI), with the ultimate goal of improving signal and contrast in biomedical applications. More specifically, novel MRI pulse sequences have been designed ... -
Electronic Structure Based Investigations of Hybrid Perovskites and Their Nanostructures
(2023)Perovskites are a category of semiconductors with outstanding optoelectronic properties. Especially in the last decades, three-dimensionally connected (“3D”) hybrid perovskites gained an important position as an innovative ... -
Energy Transduction By Electron Bifurcation
(2021)Electron bifurcation oxidizes a two-electron donor, using the two electrons to reduce high- and low-potential acceptors. Thus, one electron may move thermodynamically uphill, being kinetically coupled to the downhill flow ... -
Equilibrium and Non-equilibrium Monte Carlo Simulations of Microphases and Cluster Crystals
(2012)Soft matter systems exhibiting spatially modulated patterns on a mesoscale are characterized by many long-lived metastable phases for which relaxation to equilibrium is difficult and a satisfactory thermodynamic description ... -
Exploration of Alkyne-bridged Multi[(Porphinato)metal] Oligomers for Charge Transport Applications and Spin-Spin Exchange Coupling Properties Using Synthetic, Spectroscopic, Potentiometric, and Magnetic Resonance Methods
(2017)As silicon-based microelectronics approaches its fundamental physical limit, molecular electronics is emerging as a promising candidate for future ultra-dense electronic devices with individual molecules as active device ... -
Ground and Electronic Excited States from Pairing Matrix Fluctuation and Particle-Particle Random Phase Approximation
(2016)The accurate description of ground and electronic excited states is an important and challenging topic in quantum chemistry. The pairing matrix fluctuation, as a counterpart of the density fluctuation, is applied to this ... -
Large Two-photon Absorption of Highly Conjugated Porphyrin Arrays and Their in vivo Applications
(2015)Two-photon excited fluorescence microscopy (TPM) has become a standard biological imaging tool due to its simplicity and versatility. The fundamental contrast mechanism is derived from fluorescence of intrinsic or extrinsic ... -
Melanin Chemistry Revealed by Excited State Dynamics and the Resulting Biological Implications
(2014)Dermatopathologists need more reliable tools for analyzing biopsies of lesions that are potentially melanomas and determining the best treatment plan for the patient. Previously inaccessible, the chemical and physical properties ... -
Molecular Dynamics and Machine Learning for Small Molecules and Proteins
(2022)Molecular dynamics (MD) simulation is an extremely powerful, highly effective, and widely used approach to understand the nature of chemical processes in atomic details for small molecules, biomolecules, and materials. The ... -
On Improving Density Functional Approximations: When Optimization Matters
(2021)The Kohn-Sham density functional theory has been the most popular method in electronic structure calculations. Although the theory is in principle exact, approximations are needed for the exchange-correlation energy to make ... -
Porphyrin Arrays and Perylene Diimide as Molecular Spintronic Components
(2021)As the shrinking size of silicon-based electronic devices approaches the physical limit hindered by quantum tunneling, molecular electronics has gained attention to be a promising candidate for the development of molecule-size ... -
Probing and Managing Photo-Induced Electronically Excited-State Dynamics of Molecular to Nanoscale Systems
(2017)Light-matter interactions, spectroscopically depicted by the generation and decay of materials’ photo-excited states, are the core to majority of modern optic and optoelectronic technologies that include photovoltaics (PVs), ...
