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Статті в журналах з теми "030699 Physical Chemistry not elsewhere classified"
Kulkarni, Sudhir A., and Shridhar R. Gadre. "On the Topography of Electron Momentum Densities of Linear Molecules." Zeitschrift für Naturforschung A 48, no. 1-2 (February 1, 1993): 145–50. http://dx.doi.org/10.1515/zna-1993-1-233.
Повний текст джерелаJoshi K. and Sethy K.M. "Forest Cover Change Detection using Geospatial Technologies in Chandaka National Park, Odisha, India." International Journal of Zoological Investigations 08, Spl 1 (2022): 29–40. http://dx.doi.org/10.33745/ijzi.2022.v08i0s1.004.
Повний текст джерелаMcCarthy, Denis M. "Proton Pump Inhibitor Use, Hypergastrinemia, and Gastric Carcinoids—What Is the Relationship?" International Journal of Molecular Sciences 21, no. 2 (January 19, 2020): 662. http://dx.doi.org/10.3390/ijms21020662.
Повний текст джерелаДисертації з теми "030699 Physical Chemistry not elsewhere classified"
(11184384), John T. Lawler. "APPLICATION OF CRYOGENIC ULTRAVIOLET AND INFRARED SPECTROSCOPY FOR DETERMINATION OF SECONDARY STRUCTURE OF GAS PHASE PEPTIDE IONS." Thesis, 2021.
Знайти повний текст джерела(6634604), Khadija M. Jawad. "The UV spectroscopy of 3-phenyl-2-propynenitrile and it's methylated derivatives." Thesis, 2019.
Знайти повний текст джерелаFor decades there has been interest in understanding early prebiotic Earth, including its atmospheric chemistry. Saturn’s moon Titan is the only other body in our Solar System with an atmosphere thought to resemble that of early Earth’s, and for this reason it has garnered a lot of attention over the years. Much is now known about the smaller molecules present in that atmosphere, starting with the most abundant, N2 and CH4, and going up to slightly larger molecules such as cyanoacetylene and benzene. As the molecules get larger, however, so does the gap in knowledge, especially as it pertains to nitriles. This dissertation aims to add to the story of Titan’s nitriles by first characterizing a molecule thought to be the photochemical product of the reaction between cyanoacetylene and benzene, 3-phenyl-2-propyne-nitrile (PPN). The UV spectra of PPN proved immensely interesting due to the strong presence of in-plane and out-of-plane vibrations of b2 and b1 symmetry, respectively. This is possibly a result of strong vibronic coupling between several excited electronic states or Coriolis coupling between complementary b1 and b2 vibrational levels. The multi-layer extension of the multi-configuration time dependent Hartree (ML-MCTDH) algorithm was used to understand how the excited states and the vibrational levels might interact, and emission and absorption spectra were modeled and compared to the experimental spectra. The second group of molecules studied included the ortho-, meta-, and para-methyl PPN. Strong methyl rotor activity is seen in the m-methyl PPN, with some activity in the p-methyl PPN. The methyl rotor activity in the m-methyl PPN is similar to other meta-substituted toluenes, and allows us to describe the methyl rotor barrier height in both ground and excited electronic state. Additionally, in all three methylated PPNs we see evidence for strong vibronic coupling in the abundance of out-of-plane vibrations, as had been seen in PPN.
(11115042), Joshua L. Fischer. "DETERMINATION OF THE STRUCTURE AND SEQUENCE OF GAS-PHASE PEPTIDES USING SPECTROSCOPIC AND MASS SPECTROMETRIC METHODS." Thesis, 2021.
Знайти повний текст джерела(7027766), Jonathan A. Fine. "Proton to proteome, a multi-scale investigation of drug discovery." Thesis, 2020.
Знайти повний текст джерела(8082680), Christopher P. Harrilal. "APPLICATION OF CRYOGENIC INFRARED AND ULTRAVIOLET SPECTROSCOPY FOR STRUCTURAL AND DYNAMIC STUDIES OF GAS PHASE IONS." Thesis, 2019.
Знайти повний текст джерелаThe work presented here employs cryogenic ion spectroscopy for the study of protein structure, kinetics, and dynamics. The main technique used is IR-UV double resonance spectroscopy. Here peptide ions are generated through nano electrospray ionization, guided into a mass spectrometer, mass selected, and then guided into a cryogenically held octupole ion trap. Ions are subsequently cooled to their vibrational ground state through collisions with 5 K helium allowing for high resolution IR and UV spectra to be recorded. The IR spectra are highly sensitive to an ion’s conformation, and the well resolved UV spectra provides a means generate conformer specific IR spectra. With the use quantum mechanical calculations, it is possible to calculate the vibrational spectra of candidate structures for comparison with experimental spectra. Strong correlations between theory and experiment allow for unambiguous structural assignments to be made.
Structural studies are performed on β-turn motifs and well as salt-bridge geometries. Beta-turns are a commonly occurring secondary structure in peptides and proteins. It is possible to artificially encourage the formation of this secondary structural element through the incorporation of the D-proline (DP) stereoisomer followed by a gly or ala residue. Interestingly, the L-proline (LP) stereoisomer is seen to discourage the formation of beta turn structure. Here were probe the inherent conformational preferences of the diastereomeric peptide sequences YALPAA and YADPAA. The findings agree with solution phase studies, the DP sequence is observed to adopt a beta turn however, the LP sequence is found to undergo a sterically driven trans à cis isomerization about the proline amide bond. We find the energetics associated with this unfavorable interaction and show the ability to reverse it by proper substitution of Ala2 for a Gly.
The studies directed towards gas phase salt bridges have been limited to single amino acids or dipeptides. Generally, these species are ionized using a metal ion or adducted with water or excess electrons in order to stabilize a zwitterionic motif. Here we take the first look at a salt bridge motif incorporated into polypeptide in order to understand how the solvation from the secondary structure can aid in stabilizing these motifs in non-polar environments. We find a unique salt bridge motif in the YGRAR sequence in which the tyrosine OH acts as a neutral bridge to form a network between the C-terminal arginine and the ion pair formed between the central arginine and C-terminal carboxylate group. This binding motif has not been discussed in literature and appears as an important structural element in non-polar environments as all salt bridge character is lost upon substituting Tyr for Phe. We are the process of mining the PDB for these types of interactions.
To better understand how cryo-cooling impacts the resulting population distribution at 10 K we measured the distribution among the two major conformation of the YGPAA ion. This was carried out using population transfer spectroscopy. In this method conformational isomerization is induced vis single conformer infrared excitation. The change in population can be related to the final population distribution at 10 K. With this number, we were able to develop a cooling model to simulate the change in the distribution as a function of cooling. The cooling rates, were experimental established, and the isomerization rates and starting population were theoretically derived through RRKM and thermodynamic calculations. With these parameters and cooling model, we found that the room temperature population distribution is largely preserved. When isomerization events involve breaking a hydrogen bond, they become too slow to complete with the cooling time scale of the experiment, effectively freezing in the room temperature structures. These are important physical parameters to characterize when performing structural studies at 10 K.
Finally, we demonstrate a 2-Color IRMPD technique that is able to generate linear spectra at varied temperatures. This is in sharp contrast to traditional IRMPD which results in non-linear and skewed spectra. The importance of generating linear spectra when making structural assignments is highlight by comparing the performance between both techniques. Furthermore, with this technique we show the ability to record the spectra of ion prepared with high internal energies. This provides spectroscopic snapshots of the unfolding events leading to dissociation. Overall, the versatility of this technique to record ground state spectra comparable to IR-UV DR, to record linear spectra at room temperature, and to probe dynamics proves this technique to be useful in the field of ion spectroscopy.
(10708623), Denilson Mendes de Oliveira. "Water-Mediated Interactions Through the Lens of Raman Multivariate Curve Resolution." Thesis, 2021.
Знайти повний текст джерела(8769668), Sean M. Fritz. "Applications of Multi-Resonance Broadband Rotational Spectroscopy to Interstellar and Combustion Chemistry." Thesis, 2020.
Знайти повний текст джерелаAbsolon, Victor. "A comparison of biological and chemically induced leaching mechanisms of chalcopyrite." 2008. http://arrow.unisa.edu.au:8081/1959.8/48668.
Повний текст джерелаThesis (PhD)--University of South Australia, 2008.
(5929736), Alicia O. Hernandez-Castillo. "BROADBAND MICROWAVE SPECTROSCOPY OF LIGNIN, BIOFUELS AND THEIR PYROLYSIS INTERMEDIATES." Thesis, 2019.
Знайти повний текст джерела(10573115), Aria J. Bredt. "Oily Molecule Hydration-shell: The Influence of Crowding, Electrolytes and Small Molecules." Thesis, 2021.
Знайти повний текст джерелаOpen questions remain on the influence of various conditions and ion behavior on the hydration-shell of oily molecules. My research uses Raman spectroscopy and Raman multivariate curve resolution to study the hydration-shell of oily molecules as tools to help answer some of these open questions.
More specifically, I present results on the effect of molecular crowding on the structure of water around various oily molecules, and report the effect of molecular crowding on hydrophobic crossover. These results are important, as crowding has the potential to influence several fields, such as biology and environmental sciences. This work shows that increasing molecular concentration results in oil-oil crowding, decreases the tetrahedrality of the water structure around the oily molecules, and subsequently, the crossover temperature.
In addition to studying the hydration-shell under crowded conditions, I also present work on ion affiliation for the hydration-shell of an oily molecule. Ion affiliation for oil/water interfaces has been an ongoing topic of research since the Hoffmeister experiments because of their effect on biological processes. This study focuses on hydroxide and its affiliation for tert-butyl alcohol in comparison to other electrolytes. These results show iodide is less repelled by the oil/water interface in comparison to hydroxide.
Finally, I present findings on the influence of hydrogen peroxide in comparison to other small molecules on the water structure of an oily molecule. Hydrogen peroxide has been shown to reach supercooled temperatures, which may be useful in future studies of liquid phase transitions or studies on solute behavior at supercooled conditions. It is found that hydrogen peroxide does not significantly influence the water structure around tert-butyl alcohol, while other small molecules display significant water structure changes.
All these projects aim to contribute results to heated debates, as well as share information for future experiments.