Academic literature on the topic 'Solvation energies'
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Journal articles on the topic "Solvation energies"
Tanner, Dennis D., Natasha Deonarian, and Abdelmajid Kharrat. "Electron affinities and Marcus reorganization energies. A correlation between gas phase electron affinities and solution phase redox potentials." Canadian Journal of Chemistry 67, no. 1 (January 1, 1989): 171–75. http://dx.doi.org/10.1139/v89-028.
Full textArnett, Edward M. "Solvation energies of organic ions." Journal of Chemical Education 62, no. 5 (May 1985): 385. http://dx.doi.org/10.1021/ed062p385.
Full textNhan, Pham Le, and Nguyen Tien Trung. "THEORETICAL EVALUATION OF THE pKa VALUES OF 5-SUBSTITUED URACIL DERIVATIVES." Vietnam Journal of Science and Technology 55, no. 6A (April 23, 2018): 63. http://dx.doi.org/10.15625/2525-2518/55/6a/12365.
Full textPola, Martina, Michal A. Kochman, Alessandra Picchiotti, Valentyn I. Prokhorenko, R. J. Dwayne Miller, and Michael Thorwart. "Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution." Journal of Theoretical and Computational Chemistry 16, no. 04 (April 4, 2017): 1750028. http://dx.doi.org/10.1142/s0219633617500286.
Full textHuang, David M., Phillip L. Geissler, and David Chandler. "Scaling of Hydrophobic Solvation Free Energies†." Journal of Physical Chemistry B 105, no. 28 (July 2001): 6704–9. http://dx.doi.org/10.1021/jp0104029.
Full textJalan, Amrit, Robert W. Ashcraft, Richard H. West, and William H. Green. "Predicting solvation energies for kinetic modeling." Annual Reports Section "C" (Physical Chemistry) 106 (2010): 211. http://dx.doi.org/10.1039/b811056p.
Full textPathak, Yashaswi, Siddhartha Laghuvarapu, Sarvesh Mehta, and U. Deva Priyakumar. "Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-Like Molecules." Proceedings of the AAAI Conference on Artificial Intelligence 34, no. 01 (April 3, 2020): 873–80. http://dx.doi.org/10.1609/aaai.v34i01.5433.
Full textPalmer, Bentley J., and Ross H. Hill. "The energetics of the oxidative addition of trisubstituted silanes to photochemically generated (η5-C5R5)Mn(CO)2." Canadian Journal of Chemistry 74, no. 11 (November 1, 1996): 1959–67. http://dx.doi.org/10.1139/v96-223.
Full textTachikawa, Hiroto, Anders Lund, and Masaaki Ogasawara. "A model calculation on structures and excitation energies of the hydrated electron." Canadian Journal of Chemistry 71, no. 1 (January 1, 1993): 118–24. http://dx.doi.org/10.1139/v93-017.
Full textChan, Hue Sun, and Ken A. Dill. "SOLVATION: HOW TO OBTAIN MICROSCOPIC ENERGIES FROM PARTITIONING AND SOLVATION EXPERIMENTS." Annual Review of Biophysics and Biomolecular Structure 26, no. 1 (June 1997): 425–59. http://dx.doi.org/10.1146/annurev.biophys.26.1.425.
Full textDissertations / Theses on the topic "Solvation energies"
Kurusu, Tamaki. "Computer simulation of free energies to predict cis/trans equilibria of prolyl peptides and solvation free energies of phenylalanyl peptides." Thesis, Virginia Tech, 1996. http://hdl.handle.net/10919/45091.
Full textIn Part I, the free energy perturbation (FEP) method, using AMBER, was utilized to calculate the Gibbs free energy difference between cis and trans conformers of Ace-Tyr-Pro- NMe and Ace-Asn-Pro-NMe, from which the ratio of cis to trans conformers was obtained. Our simulation generated much lower %cis for both peptides as compared with experimental values and possible problems in our computational schemes are presented. However, our results were encouraging in that they predicted preference of trans conformers for both peptides and higher %cis for Ace-Tyr-Pro-NMe, compared to Ace-Asn-Pro-NMe, which agrees with experimental results.
Part II applied semi empirical (AMS0L) and microscopic simulation (POLARIS) methods to obtain the solvation free energies of a series of phenylalanyl peptides with various degrees of methylation on their backbone nitrogens. It was clearly predicted that as a peptide length increased, so solvation free energy decreased, indicating less favorable permeability through the cell membrane system, in agreement with data in the literature. AMSOL also showed that solvation free energy change upon methylation was variable depending on the position of the substituted backbone nitrogen, which disagrees with the literature. However, non-systematic solvation free energy change of small amines upon methylation was successfully predicted by AMSOL, in good accord with experimental data.
Master of Science
Cumberworth, Alexander Michael. "Implicit solvent models and free energies of solvation in the context of protein folding." Thesis, University of British Columbia, 2015. http://hdl.handle.net/2429/52833.
Full textScience, Faculty of
Graduate
Pollard, Travis P. "Local Structure and Interfacial Potentials in Ion Solvation." University of Cincinnati / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1491562324303743.
Full textGebhardt, Julia [Verfasser], and Niels [Akademischer Betreuer] Hansen. "Biomolecular force fields probed by free energies of binding and solvation / Julia Gebhardt ; Betreuer: Niels Hansen." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2021. http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-116887.
Full textAttah, Isaac Kwame. "BINDING ENERGIES AND SOLVATION OF ORGANIC MOLECULAR IONS, REACTIONS OF TRANSITION METAL IONS WITH, AND PLASMA DISCHARGE IONIZATION OF MOLECULAR CLUSTERS." VCU Scholars Compass, 2013. http://scholarscompass.vcu.edu/etd/525.
Full textMoine, Edouard. "Estimation d’énergies de GIBBS de solvatation pour les modèles cinétiques d’auto-oxydation : développement d’une banque de données étendue et recherche d’équations d’état cubiques et SAFT adaptées à leur prédiction." Thesis, Université de Lorraine, 2018. http://www.theses.fr/2018LORR0295/document.
Full textLiquid phase oxidation of hydrocarbons (also called autoxidation) is central to a large number of processes in the petrochemical industry as it plays a key role in the conversion of petroleum feedstock into valuable organic chemicals. This phenomenon is also crucial in oxidation-stability studies of fuels and its derivatives (aging). These liquid-phase oxidation reactions entail radical mechanisms involving more than thousands of compounds and elementary reactions. Kinetic modelling of these kinds of reactions remains a significant challenge because it requires thermodynamic and kinetic parameters, which are not abundant in literature. The EXGAS software, developed at LRGP, is able to generate these kinds of models but only for oxidation reactions taking place in a gaseous phase. It is assumed that the nature of elementary reactions in the liquid and gaseous phases is the same. The unique need to transfer a kinetic mechanism from a gas phase to a liquid phase is to update kinetic rate constant values and equilibrium constant values (called thermokinetic constants) of mechanism reactions. Therefore, in the framework of this PhD thesis, a new method aimed at applying a correction term to thermokinetic constants of gaseous phases is proposed in order to obtain constants usable to describe liquid-phase mechanisms. This correction involves a quantity called partial molar solvation GIBBS energy. An analysis of the precise definition of this property led us to conclude that it can be simply expressed as a function of fugacity coefficients and liquid molar density. As a result, this property could also be expressed with respect to measurable thermodynamic quantities as activity coefficients or HENRY’s law constants. By combining all the experimental data related to these measurable properties that can be found in the literature, it was possible to develop a comprehensive databank of partial molar solvation GIBBS energies (called the CompSol database). This database was used to validate the use of the UMR-PRU equation of state to predict solvation quantities. Moreover, the bases of a new parameterization for SAFT-type equations of state were laid. It consists in estimating pure-component parameters of SAFT-like equation using a very simple, reproducible and transparent path for non-associating pure components. This equation was used to calculate partial molar GIBBS energy of solvation of pure and mixed solutes. Last, equations of state were combined with EXGAS software to model the oxidation of n-butane in the liquid phase
Opoku-Agyeman, Bernice. "Complexities in Nonadiabatic Dynamics of Small Molecular Anions." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1503094708588515.
Full textJeanmairet, Guillaume. "Une théorie de la fonctionnelle de la densité moléculaire pour la solvatation dans l'eau." Phd thesis, Université Pierre et Marie Curie - Paris VI, 2014. http://tel.archives-ouvertes.fr/tel-01067993.
Full textBasdevant, Nathalie. "Un Modèle de Solvatation Semi-Implicite pour la Simulation des Macromolécules Biologiques." Phd thesis, Université d'Evry-Val d'Essonne, 2003. http://tel.archives-ouvertes.fr/tel-00010619.
Full textShimizu, Karina. "Estudo do método de equalização da eletronegatividade no cálculo de energias livres de solvatação GBEEM-ELR." Universidade de São Paulo, 2005. http://www.teses.usp.br/teses/disponiveis/46/46132/tde-14092006-174816/.
Full textThe electronegativity equalization method (EEM), founded on density functional theory (DFT), has been combined to the generalized Born approximation (GB) for molecules, and called GBEEM (Dias et al., 2002). The permanent dipole moment in vacuum and condensed phase (dieletric constant ~ 80), and atomic charges distributions, have shown good agreement with SM5.4 solvation model based on CM1 charges at PM3 level (12 molecules, corresponding to 29 atomic charges). This result is interesting due the simplicity of GBEEM and its low computational cost. A new parameterization of the hardness and electronegativities was done with the aim to improve the atomic charges distribution on isolated molecules in comparison to CM1 model. The training set with 250 PM3/CM1 structures/charges of neutral molecules in 13 different organic functions was employed as target in the parameterization. A new optimization approach composed of Genetic and Simplex algorithms was used to fit parameters (Menegon et al., 2002). Good agreement between the models was found. The validation of parameterization and EEM was done using bifunctional molecules (tri-glucose and tetra-peptide) showing good agreement and robustness. However, analysis of permanent dipole moments of 250 molecules shown a serious caveat of EEM and GBEEM, beside the good agreement between EEM and CM1 charges. EEM has overestimated the dipole moments. Such result may be due to the truncated expansion in atomic charges and lacking of explicit treatment of exchange interaction. A new approximation was proposed constraining the charge transfer between groups within the molecule. This approximation corrected the caveat of EEM in the prediction of dipole moments in vacuum and condensed phase (Shimizu et al., 2004). Based on these results, a new solvation model was developed founded in GBEEM and Floris-Tomasi model. The parameterization was done with a training set of 62 neutral molecules (13 functional groups) and experimental hydration free energies as target. This new solvation model has produced a mean absolute deviation, MAD, of 0.71 kcal/mol comparing to experimental data.
Book chapters on the topic "Solvation energies"
Purisima, Enrico O. "Calculation of Solvation Free Energies." In High Performance Computing Systems and Applications, 299–307. Boston, MA: Springer US, 1998. http://dx.doi.org/10.1007/978-1-4615-5611-4_29.
Full textGiesen, David J., Candee C. Chambers, Gregory D. Hawkins, Christopher J. Cramer, and Donald G. Truhlar. "Modeling Free Energies of Solvation and Transfer." In ACS Symposium Series, 285–300. Washington, DC: American Chemical Society, 1998. http://dx.doi.org/10.1021/bk-1998-0677.ch015.
Full textWarshel, A., and Z. T. Chu. "Calculations of Solvation Free Energies in Chemistry and Biology." In Structure and Reactivity in Aqueous Solution, 71–94. Washington, DC: American Chemical Society, 1994. http://dx.doi.org/10.1021/bk-1994-0568.ch006.
Full textLim, Carmay, Shek Ling Chan, and Philip Tole. "Solvation Free Energies from a Combined Quantum Mechanical and Continuum Dielectric Approach." In Structure and Reactivity in Aqueous Solution, 50–59. Washington, DC: American Chemical Society, 1994. http://dx.doi.org/10.1021/bk-1994-0568.ch004.
Full textMuñoz, J., X. Barril, F. J. Luque, J. L. Gelpí, and M. Orozco. "Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design." In Mathematical and Computational Chemistry, 143–68. Boston, MA: Springer US, 2001. http://dx.doi.org/10.1007/978-1-4757-3273-3_10.
Full textMarjolin, Aude, Christophe Gourlaouen, Carine Clavaguéra, Pengyu Y. Ren, Johnny C. Wu, Nohad Gresh, Jean-Pierre Dognon, and Jean-Philip Piquemal. "Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies." In Highlights in Theoretical Chemistry, 115–28. Berlin, Heidelberg: Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-34450-3_10.
Full textNitzan, Abraham. "Solvation Dynamics." In Chemical Dynamics in Condensed Phases. Oxford University Press, 2006. http://dx.doi.org/10.1093/oso/9780198529798.003.0022.
Full textMate, C. Mathew, and Robert W. Carpick. "Physical Origins of Surface Forces." In Tribology on the Small Scale, 181–233. Oxford University Press, 2019. http://dx.doi.org/10.1093/oso/9780199609802.003.0007.
Full textPeschke, Michael, Arthur T. Blades, and Paul Kebarle. "3 Determination of sequential metal ion-ligand binding energies by gas phase equilibria and theoretical calculations: Application of results to biochemical pr." In Metal Ion Solvation and Metal-Ligand Interactions, 77–119. Elsevier, 2001. http://dx.doi.org/10.1016/s1075-1629(01)80005-1.
Full textFawcett, W. Ronald. "Spectroscopic Studies of Liquid Structure and Solvation." In Liquids, Solutions, and Interfaces. Oxford University Press, 2004. http://dx.doi.org/10.1093/oso/9780195094329.003.0009.
Full textConference papers on the topic "Solvation energies"
Maréchal, M., and J. L. Souquet. "Accurate Conductivity Measurements to Solvation Energies in Nafion®." In Proceedings of the 10th Asian Conference. WORLD SCIENTIFIC, 2006. http://dx.doi.org/10.1142/9789812773104_0059.
Full textQueiroz, Nayhara B. D. F., and M. S. Amaral. "EFEITOS DE MICRO-HIDRATAÇÃO EM PROPRIEDADES CONFORMACIONAIS E ESPECTROSCÓPICAS DO ANTIBIÓTICO MARBOFLOXACINO." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020177.
Full textHinde, Robert. "STEERING H-ATOM DIFFUSION THROUGH IMPURITY-DOPED SOLID PARAHYDROGEN: THE ROLE OF DIFFERENTIAL SOLVATION ENERGIES." In 69th International Symposium on Molecular Spectroscopy. Urbana, Illinois: University of Illinois at Urbana-Champaign, 2014. http://dx.doi.org/10.15278/isms.2014.ri06.
Full textRodrigues, Allane C. C., Priscila Gomes, Ademir João Camargo, and Heibbe C. B. Oliveira. "Estudo da Energia Livre de Formação das Ligações de Hidrogênio da Dopamina em Solução Aquosa Usando CPMD." In VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020105.
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