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Relevant bibliographies by topics / Thermochemistry of Molecules and Processes - Computational Study

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Academic literature on the topic 'Thermochemistry of Molecules and Processes - Computational Study'

Author: Grafiati

Published: 7 September 2023

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Journal articles on the topic "Thermochemistry of Molecules and Processes - Computational Study"

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Holmes, John L., Karl J. Jobst, and Johan K. Terlouw. "Small (Poly)Unsaturated Oxygen Containing Ions and Molecules: A Brief Assessment of Their Thermochemistry Based on Computational Chemistry." European Journal of Mass Spectrometry 15, no. 2 (2009): 261–73. http://dx.doi.org/10.1255/ejms.959.

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The CBS-QB3, CBS-APNO and Gaussian-3 model chemistries have been used to determine the ionic and neutral heats of formation and the adiabatic ionization energies ( IEa) derived therefrom, for the ca 30 principal isomers of the C3H2O•+ and the C4H4O•+ families of radical cations. Theory and experiment are in excellent agreement for those molecules whose experimental IEa has been accurately measured. In contrast, large deviations from the computed values were found for a great many ionic heats of formation reported in the literature. These deviations largely arise from the uncertainty in the hea

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Chesnut, D. B. "Localization function study of excitation processes in a set of small isoelectronic molecules." Journal of Computational Chemistry 22, no. 14 (2001): 1702–11. http://dx.doi.org/10.1002/jcc.1125.

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NAKANO, MASAYOSHI, RYOHEI KISHI, HITOSHI FUKUI, et al. "THEORETICAL STUDY ON OPEN-SHELL NONLINEAR OPTICAL MOLECULAR SYSTEMS AND A DEVELOPMENT OF A NOVEL COMPUTATIONAL SCHEME OF EXCITON DYNAMICS." International Journal of Nanoscience 08, no. 01n02 (2009): 123–29. http://dx.doi.org/10.1142/s0219581x09005803.

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This contribution firstly elucidates a structure–property relationship in third-order nonlinear optical molecular systems with singlet diradical characters. It turns out that the second hyperpolarizabilities (γ) of the singlet open-shell molecules with intermediate diradical characters are significantly enhanced as compared with those of closed-shell and pure diradical molecules. The hybrid density functional theory method, i.e. UBHandHLYP, is applied to the calculations of γ of dimer models composed of singlet diradical diphenalenyl molecules, which show a remarkable enhancement of γ per mono

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Abe, Shigeaki, Yoshinori Nagoya, Fumio Watari, and Hiroto Tachikawa. "Evaporation processes of water molecules from graphene edge: DFT and MD study." Computational Materials Science 50, no. 9 (2011): 2640–43. http://dx.doi.org/10.1016/j.commatsci.2011.04.009.

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Pilling, S., G. A. Carvalho, H. A. de Abreu, B. R. L. Galvão, C. H. da Silveira, and M. S. Mateus. "Understanding the Molecular Kinetics and Chemical Equilibrium Phase of Frozen CO during Bombardment by Cosmic Rays by Employing the PROCODA Code." Astrophysical Journal 952, no. 1 (2023): 17. http://dx.doi.org/10.3847/1538-4357/acdb4a.

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Abstract Within the cold regions of space, ices that are enriched with carbon monoxide (CO) molecules are exposed to ionizing radiation, which triggers new reactions and desorption processes. Laboratory studies on astrochemical ices employing different projectiles have revealed the appearance of several new species. In this study, we employed the upgraded PROCODA code, which involves a calculation phase utilizing thermochemistry data, to map the chemical evolution of pure CO ice irradiated by cosmic-ray analogs. In the model, we have considered 18 different chemical species (six observed: CO,

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Wohlwend, Jennifer L., Cosima N. Boswell, Simon R. Phillpot, and Susan B. Sinnott. "A computational study of SrTiO3 thin film deposition: Morphology and growth modes." Journal of Materials Research 24, no. 6 (2009): 1994–2000. http://dx.doi.org/10.1557/jmr.2009.0229.

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The growth of SrTiO3 (STO) thin films is examined using classical molecular dynamics simulations. First, a beam of alternating SrO and TiO2 molecules is deposited on the (001) surface of STO with incident kinetic energies of 0.1, 0.5, or 1.0 eV/atom. Second, deposition of alternating SrO and TiO2 monolayers, where both have incident energies of 1.0 eV/atom, is examined. The resulting thin film morphologies predicted by the simulations are compared to available experimental data. The simulations indicate the way in which the incident energy, surface termination, and beam composition influence t

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Abplanalp, Matthew J., Samer Gozem, Anna I. Krylov, Christopher N. Shingledecker, Eric Herbst, and Ralf I. Kaiser. "A study of interstellar aldehydes and enols as tracers of a cosmic ray-driven nonequilibrium synthesis of complex organic molecules." Proceedings of the National Academy of Sciences 113, no. 28 (2016): 7727–32. http://dx.doi.org/10.1073/pnas.1604426113.

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Complex organic molecules such as sugars and amides are ubiquitous in star- and planet-forming regions, but their formation mechanisms have remained largely elusive until now. Here we show in a combined experimental, computational, and astrochemical modeling study that interstellar aldehydes and enols like acetaldehyde (CH3CHO) and vinyl alcohol (C2H3OH) act as key tracers of a cosmic-ray-driven nonequilibrium chemistry leading to complex organics even deep within low-temperature interstellar ices at 10 K. Our findings challenge conventional wisdom and define a hitherto poorly characterized re

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Ormachea, Carla M., María Nélida Kneeteman, and Pedro M. E. Mancini. "Diels–Alder Polar Reactions of Azaheterocycles: A Theoretical and Experimental Study." Organics 3, no. 2 (2022): 102–10. http://dx.doi.org/10.3390/org3020008.

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A number of azaheterocycles (pyridines, pyrroles and indoles) have been properly functionalized so that they can act as dienophiles in cycloaddition Diels–Alder processes. This work analyzed the reactive behavior of these molecules through mechanistic analysis and the regioselectivity of the process using computational calculation tools. Based on this knowledge, a study was conducted on the influences of reaction variables, in particular solvent, catalyst and microwave irradiation, to achieve favorable changes—shorter reaction times, more acceptable temperatures and better yields. Theoretical

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Filion, Renee J., and Aleksander S. Popel. "Intracoronary administration of FGF-2: a computational model of myocardial deposition and retention." American Journal of Physiology-Heart and Circulatory Physiology 288, no. 1 (2005): H263—H279. http://dx.doi.org/10.1152/ajpheart.00205.2004.

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This study uses a computational model to characterize the myocardial deposition and retention of basic fibroblast growth factor (FGF-2) at the cellular level after intracoronary (IC) administration of exogenous FGF-2. The model is applied to the in situ conditions present within the myocardium of a dog for which the plasma pharmacokinetics resulting from IC injection of FGF-2 were recorded. Our estimates show that the processes involved in FGF-2 signaling are not diffusion limited; rather, the response time is determined by the reaction time of FGF-2 binding to cell surface receptors. Addition

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Shafranyosh, M., and D. Kish. "Processes of formation of positive ions at the electron - thymine molecule interactions." Bulletin of Taras Shevchenko National University of Kyiv. Series: Physics and Mathematics, no. 2 (2019): 104–7. http://dx.doi.org/10.17721/1812-5409.2019/2.14.

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The work is aimed to solve the key problems of modern biophysics related to the study of fundamental mechanisms of interaction of ionizing radiation on living cells and stability of biological systems to its influence. The obtained data and their generalizations create a basis for understanding the interaction mechanisms and stability of biological systems to its influence. Investigation is aimed on the obtaining the new priority data about the characteristics of the life important biological molecules, establishing the mechanisms and features of dissociative capture, excitation and ionization

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Books on the topic "Thermochemistry of Molecules and Processes - Computational Study"

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Appasani, Krishnarao, and Raghu Kiran Appasani, eds. Single-Molecule Science. Cambridge University Press, 2022. http://dx.doi.org/10.1017/9781108525909.

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Single Molecule Science (SMS) has emerged from developing, using and combining technologies such as super-resolution microscopy, atomic force microscopy, and optical and magnetic tweezers, alongside sophisticated computational and modelling techniques. This comprehensive, edited volume brings together authoritative overviews of these methods from a biological perspective, and highlights how they can be used to observe and track individual molecules and monitor molecular interactions in living cells. Pioneers in this fast-moving field cover topics such as single molecule optical maps, nanomachi

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Book chapters on the topic "Thermochemistry of Molecules and Processes - Computational Study"

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Germain, Aurèle, Marta Corno, and Piero Ugliengo. "Computing Binding Energies of Interstellar Molecules by Semiempirical Quantum Methods: Comparison Between DFT and GFN2 on Crystalline Ice." In Computational Science and Its Applications – ICCSA 2021. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-86976-2_43.

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AbstractInterstellar Grains (IGs) spread in the Interstellar Medium (ISM) host a multitude of chemical reactions that could lead to the production of interstellar Complex Organic Molecules (iCOMs), relevant in the context of prebiotic chemistry. These IGs are composed of a silicate-based core covered by several layers of amorphous water ice, known as a grain mantle. Molecules from the ISM gas-phase can be adsorbed at the grain surfaces, diffuse and react to give iCOMs and ultimately desorbed back to the gas phase. Thus, the study of the Binding Energy (BE) of these molecules at the water ice grain surface is important to understand the molecular composition of the ISM and its evolution in time. In this paper, we propose to use a recently developed semiempirical quantum approach, named GFN-xTB, and more precisely the GFN2 method, to compute the BE of several molecular species at the crystalline water ice slab model. This method is very cheap in term of computing power and time and was already showed in a previous work to be very accurate with small water clusters. To support our proposition, we decided to use, as a benchmark, the recent work published by some of us in which a crystalline model of proton-ordered water ice (P-ice) was adopted to predict the BEs of 21 molecules relevant in the ISM. The relatively good results obtained confirm GFN2 as the method of choice to model adsorption processes occurring at the icy grains in the ISM. The only notable exception was for the CO molecule, in which both structure and BE are badly predicted by GFN2, a real pity due to the relevance of CO in astrochemistry.

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Basharat, Zarrin, Monazza Bibi, and Azra Yasmin. "Implications of Molecular Docking Assay for Bioremediation." In Handbook of Research on Inventive Bioremediation Techniques. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-2325-3.ch002.

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Bioremediation utilizes microbes to control environmental pollution, primarily through diverse enzymatic processes. With the incorporation of computation in biological experimentation, bioremediation has also been influenced by computational techniques. Molecular docking assay is one such pedestal of computational assisted bioremediation, which has been elaborated in this chapter. It helps in inferring whether the active site accommodate the pollutant molecules or not, depending on the stearic hindrance of the residues and nature of the active site pocket. The spotting of consequential active site residues and binding characteristics of compounds under study can conceivably be employed for site-directed mutagenic testing. From a vantage point, no one had expected such a remarkable usefulness of molecular docking assay for environmental research. Positive shades of low cost and efficiency, combined with eco-friendliness have made it a valuable method for analyzing biodegradative properties of enzymes responsible for pollution remediation.

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Basharat, Zarrin, Monazza Bibi, and Azra Yasmin. "Implications of Molecular Docking Assay for Bioremediation." In Data Analytics in Medicine. IGI Global, 2020. http://dx.doi.org/10.4018/978-1-7998-1204-3.ch078.

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Bioremediation utilizes microbes to control environmental pollution, primarily through diverse enzymatic processes. With the incorporation of computation in biological experimentation, bioremediation has also been influenced by computational techniques. Molecular docking assay is one such pedestal of computational assisted bioremediation, which has been elaborated in this chapter. It helps in inferring whether the active site accommodate the pollutant molecules or not, depending on the stearic hindrance of the residues and nature of the active site pocket. The spotting of consequential active site residues and binding characteristics of compounds under study can conceivably be employed for site-directed mutagenic testing. From a vantage point, no one had expected such a remarkable usefulness of molecular docking assay for environmental research. Positive shades of low cost and efficiency, combined with eco-friendliness have made it a valuable method for analyzing biodegradative properties of enzymes responsible for pollution remediation.

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Conference papers on the topic "Thermochemistry of Molecules and Processes - Computational Study"

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Moiseeva, Elena F., Victor L. Malyshev, Dmitriy F. Marin, Nail A. Gumerov, and Iskander Sh Akhatov. "Molecular Dynamics Simulations of Nanobubbles Formation Near the Substrate in a Liquid With Dissolved Gas." In ASME 2014 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/imece2014-37050.

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Nanobubbles appearing on the interface between liquid and the hydrophobic substrate play an important role in various natural and industrial processes. The current study presents the MD simulations of surface nanobubbles on the liquid-solid interface, where the liquid phase consists of argon and dissolved neon, while the gaseous phase consists of neon and argon vapor. The interactions between all the particles are determined by the Lennard-Jones potential. The contact angle is studied as a function of the Lennard-Jones parameters for the liquid-solid and gas-solid interactions. Moreover, the i

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Bagheri, AmirHossein, Pavlina J. I. Williams, Phillip R. Foster, and Huseyin Bostanci. "Effect of Using Different Equations of State in the Analysis of Rotary Displacer Stirling Engine." In ASME 2018 Power Conference collocated with the ASME 2018 12th International Conference on Energy Sustainability and the ASME 2018 Nuclear Forum. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/power2018-7221.

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The ideal gas equation of state is defined for a theoretical gas composed of molecules that have perfect elastic collisions and no intermolecular interchange forces. However, it has been widely reported that such an ideal model may not be a realistic representation under certain circumstances, in particular when the compressibility factor (Z) is not close to unity, and the consideration of other equations of state (real models) is imperative. This study investigates the effect of using different equations of state, namely, the van der Waals, Redlich-Kwong, and Peng-Robinson equations, in the i

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Koo, Heeseok, Malik Hassanaly, Venkat Raman, Michael E. Mueller, and Klaus Peter Geigle. "Large Eddy Simulation of Soot Formation in a Model Gas Turbine Combustor." In ASME Turbo Expo 2016: Turbomachinery Technical Conference and Exposition. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/gt2016-57952.

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The computational modeling of soot in aircraft engines is a formidable challenge, not only due to the multi-scale interactions with the turbulent combustion process but the equally complex physical and chemical processes that drive the conversion of gas-phase fuel molecules into solid-phase particles. In particular, soot formation is highly sensitive to the gas-phase composition and temporal fluctuations in a turbulent background flow. In this work, a large eddy simulation (LES) framework is used to study soot formation in a model aircraft combustor with swirl-based fuel and air injection. Two

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Gupta, Vijay K., and Charles D. Eggleton. "A 3-D Computational Model of L-Selectin-PSGL-1 Dependent Homotypic Leukocyte Binding and Rupture in Shear Flow." In ASME 2012 Summer Bioengineering Conference. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/sbc2012-80862.

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Cell adhesion plays a pivotal role in diverse biological processes, including inflammation, tumor metastasis, arteriosclerosis, and thrombosis. Changes in cell adhesion can be the defining event in a wide range of diseases, including cancer, atherosclerosis, osteoporosis, and arthritis. Cells are exposed constantly to hemodynamic/hydrodynamic forces and the balance between the dispersive hydrodynamic forces and the adhesive forces generated by the interactions of membrane-bound receptors and their ligands determines cell adhesion. Therefore to develop novel tissue engineering based approaches

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