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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 20 of 74 for “"chemical physics"”.
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Chemical Physics of Hydrazine Under Pressure
Hydrazine (N2H4) is a chemically versatile compound best known for its long-standing use as a high-performance rocket fuel. Its rich hydrogen-bonding network and reactive N–N bond make it an ideal system for investigating how pressure alters molecular interactions, structure, and thermodynamic …
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Exploring Molecular Systems From Chemical Physics To Biochemistry Using Classical And Quantum Mechanics
… Aromaticity was gauged using Nucleus Independent Chemical Shift calculations and Natural Chemical Shielding analysis by obtaining ring π orbital contributions to the calculated chemical shift. The paramagnetic contribution to the chemical shift was used as an enhanced metric for determining …
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Chemical physics and astrochemistry of H3+ and sub Doppler mid infrared spectroscopy of molecular ions
… is responsible for initiating a network of chemical reactions that ultimately results in the formation of the ~170 molecules detected so far in space. Yet fundamental questions about the interstellar abundances of the two nuclear spin configurations of H3+ (ortho-H3+, I=3/2; and para-H3+, …
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Nuclear Spin Dependence in Reactions of Hydrogen (3+) Ion in the Laboratory and the Interstellar Medium
… the interstellar medium, and for the fundamental chemical physics of these very simple molecules.
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Vibrational Dynamics in Disordered Molecular Crystals by Picosecond Coherent Raman and Photon Echo Spectroscopies (Exciton, Low Temperature)
… in complex molecules is a fundamental problem in chemical physics and is important for discerning how vibrational relaxation effects actual chemical reaction rates. The natural states of a pure crystal, however, are delocalized excitons and are described by the language of solid state physics. In …
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The Physico-chemical Nature of the Chemical Bond: Valence Bonding and the Path of Physico-chemical Emergence
Through the development of physical chemistry and chemical physics over the late-nineteenth and early-twentieth centuries, the relationship between physics and chemistry changed to create a broad interdisciplinary framework in which chemists and physicists could make contributions to problems of …
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Characterization Of Charge Accommodation In Biologically Important Hydrogen-Bonded Clusters
The underlying motivation of chemical physics and physical chemistry is to understand naturally occurring chemical and physical processes from the nanoscopic molecular level to the macroscopic condensed phase. Over the past half-century, experimentalists have developed a number of laser-based …
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Accelerating Polymer Electrolyte Discovery with Machine Learning
… specific prediction task by incorporating known chemical physics would be applicable to other materials discovery tasks and would be especially helpful where limited training data are available. Using our fully trained model, ionic conductivity values were predicted for several thousand candidate …
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Studi keanekaragaman zooplankton sebagai bioindikator kualitas perairan di Ranu Pani dan Ranu Regulo Taman Nasional Bromo Tengger Semeru
… quality based on the Zooplankton diversity and chemical physics in the waters of Ranu Pani and Ranu Regulo. This research used descriptive quantitative method, was implemented in May until June 2011 in the waters of Ranu Pani and Ranu Regulo TN.BTS. The sampling is done on limnetic zone in 5 …
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Atomistic quantum dynamics: implementation and applications of the quantum-classical path integral method
Understanding reactivity is a central goal of chemical physics, and investigations in the condensed phase are particularly important for many applications, including biochemical cycles and materials science. However, theoretical progress toward an improved understanding of chemistry in such …
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Role of strong attractive forces on the dynamics and mechanics of glass and gel forming soft materials
… their wide applicability in biology, medicine, chemical physics, soft matter and material science. Although phenomenological and empirical models for slow local dynamics exist, along with coarse-grained scaling level analysis for polymeric systems that allow qualitative understanding of some …
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An ab Initio Investigation of van der Waals-Rich Systems and a Machine Learning Approach to Finding Analytical Functions Describing Tabulated Data
van der Waals interactions are weak, non-specific forces arising at the atomic scale. Although they are weak---much weaker than a covalent or ionic interaction---they occur in large numbers, and in total, can make a significant contribution to the properties of a system. Several systems are herein …
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Energy and heat transport in molecules
We investigate the effect of thermalization and boundary conductance of the various molecular junctions using the Fermi's golden rule type of theoretical, computational arrangements. The studied systems have a wide range of advanced technological application. The quantification of the energy …
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Photoelectron circular dichroism of anionic chiral metal complexes and deprotonated molecules
… E. Kutscher, P. V. Demekhin, The Journal of Chemical Physics 2022, 156, 031101.
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Nearly reducible finite Markov chains: theory and algorithms
… models that are relevant to current problems in chemical physics, including Markov chains representing a protein folding transition, and a configurational transition in an atomic cluster. Relevant classical theory of finite Markov chains and a description of existing robust algorithms for their …
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Sensitivity of Radical SAM Enzyme MftC to Molecular Oxygen
<p>MftC is a radical S-adenosyl L-methionine (SAM) enzyme that catalyzes the first step in the production of mycofactocin. It is a ribosomally synthesized post-translationally modified (RiPP) redox cofactor shown to be essential for the survival of bacteria in the <em>Mycobacterium</em> genus in …
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K-means landscapes: exploring clustering solution spaces using energy landscape theory
K-means, one of the simplest clustering algorithms, is ubiquitous in every scientific field. Its cost function supports many possible clustering solutions, and location of low-valued clustering solutions can be challenging. Hence, the topography of the cost function surface is crucial to …
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Two-dimensional Spectroscopy of Molecular Excitons in a Model Dimer System
The physics of molecular excitons has been the subject of many recent studies using electronic two-dimensional photon-echo spectroscopy (2DPE), particularly in the context of light harvesting in photosynthesis. Since the spectra for multichromophoric aggregates are congested, particularly so at …
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