Relevant bibliographies by topics / Reaction calculations

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Reaction calculations'

Author: Grafiati
Published: 4 June 2021
Last updated: 12 February 2022

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Journal articles on the topic "Reaction calculations"

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Morton, A. J., and DG Sargood. "Thermonuclear Reaction Rates for Reactions Leading to N = 28 Nuclei." Australian Journal of Physics 48, no. 1 (1995): 125. http://dx.doi.org/10.1071/ph950125.

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Nuclear reaction cross sections derived from statistical-model calculations have been used in the calculation of thermonuclear reaction rates for 36 nuclei at temperatures that are representative of the interiors of evolving stars and supernovae as nucleosynthesis approaches the production of nuclei with N = 28. The statistical-model calculations used optical-model parameters in the particle channels which had been selected to give the best overall agreement between theoretical and experimental cross sections for reactions on stable target nuclei in the mass and energy ranges of importance for the stellar conditions of interest. The optical-model parameters used, and the stellar reaction rates obtained, are tabulated. Comparisons are made between these stellar rates and those from other statistical-model calculations in the literature.
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Longland, Richard, and Nicolas de Séréville. "Correlated energy uncertainties in reaction rate calculations." Astronomy & Astrophysics 642 (October 2020): A41. http://dx.doi.org/10.1051/0004-6361/202038151.

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Context. Monte Carlo methods can be used to evaluate the uncertainty of a reaction rate that arises from many uncertain nuclear inputs. However, until now no attempt has been made to find the effect of correlated energy uncertainties in input resonance parameters. Aims. Our goal is to investigate the impact of correlated resonance energy uncertainties on reaction rates. Methods. Using a combination of numerical and Monte Carlo variation of resonance energies, the effect of correlations are investigated. Five reactions are considered: two fictional, illustrative cases and three reactions whose rates are of current interest. Results. The effect of correlations in resonance energies depends on the specific reaction cross section and temperatures considered. When several resonances contribute equally to a reaction rate, and when they are located on either side of the Gamow peak, correlations between their energies dilute their effect on reaction rate uncertainties. If they are both located above or below the maximum of the Gamow peak, however, correlations between their resonance energies can increase the reaction rate uncertainties. This effect can be hard to predict for complex reactions with wide and narrow resonances contributing to the reaction rate.
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MANTHE, UWE. "REACTION RATES: ACCURATE QUANTUM DYNAMICAL CALCULATIONS FOR POLYATOMIC SYSTEMS." Journal of Theoretical and Computational Chemistry 01, no. 01 (July 2002): 153–72. http://dx.doi.org/10.1142/s0219633602000087.

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Rate constants of chemical reactions can be computed directly: employing flux correlation functions, no scattering calculations are required. If the reaction is direct, the dynamical simulation can be restricted to the vicinity of the reaction barrier. Therefore accurate thermal rate constants and cumulative reaction probabilities can be calculated for rather large systems. Recent calculations have studied systems with up to six atoms, e.g., H + CH 4 → H 2 + CH 3. The calculations provide a full-dimensional quantum description of the reaction process. In the article, an introduction to the theory of flux correlation functions is given. Methods for the efficient computation of accurate thermal rate constants and cumulative reaction probabilities are reviewed. Connections to transition state ideas are highlighted. The multi-configurational time-dependent Hartree (MCTDH) approach, which facilitates efficient multi-dimensional wave packet propagation, is described and its use in reaction rate calculation is discussed. As examples, recent results for the prototypical polyatomic reaction H + CH 4 → H 2 + CH 3 are presented and rotational effects on the reaction rates of H 2 + OH → H + H 2 O , O + HCl → OH + Cl , and H 2 + Cl → H + HCl are discussed.
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Sirirak, Jitnapa, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, and Adrian J. Mulholland. "Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes." PeerJ Physical Chemistry 2 (May 20, 2020): e8. http://dx.doi.org/10.7717/peerj-pchem.8.

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To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested included several popular Density Functional Theory (DFT) functionals, second-order Møller Plesset perturbation theory (MP2) and its spin-component scaled variant (SCS-MP2), and coupled cluster singles and doubles and perturbative triples (CCSD(T)). Different basis sets were tested. CCSD(T)/aug-cc-pVTZ results for all 20 reactions were used to benchmark the other methods. It was found that MP2 and SCS-MP2 reaction energy calculation results are similar in quality to CCSD(T) (mean absolute error (MAE) of 1.2 and 1.3 kcal mol−1, respectively). MP2 calculations gave a large error in one case, and are more subject to basis set effects, so in general SCS-MP2 calculations are a good choice when CCSD(T) calculations are not feasible. Results with different DFT functionals were of reasonably good quality (MAEs of 2.5–5.1 kcal mol−1), whereas popular semi-empirical methods (AM1, PM3, SCC-DFTB) gave much larger errors (MAEs of 11.6–14.6 kcal mol−1). These results should be useful in guiding methodological choices and assessing the accuracy of QM/MM calculations on enzyme-catalyzed reactions.
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Melissas, Vasilios S., Donald G. Truhlar, and Bruce C. Garrett. "Optimized calculations of reaction paths and reaction‐path functions for chemical reactions." Journal of Chemical Physics 96, no. 8 (April 15, 1992): 5758–72. http://dx.doi.org/10.1063/1.462674.

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Koukkari, Pertti, Risto Pajarre, and Peter Blomberg. "Reaction rates as virtual constraints in Gibbs energy minimization." Pure and Applied Chemistry 83, no. 5 (April 4, 2011): 1063–74. http://dx.doi.org/10.1351/pac-con-10-09-09.

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The constrained Gibbs energy method has been developed for the use of immaterial entities in the formula conservation matrix of the Gibbs energy minimization problem. The new method enables the association of the conservation matrix with structural, physical, chemical, and energetic properties, and thus the scope of free energy calculations can be extended beyond the conventional studies of global chemical equilibria and phase diagrams. The use of immaterial constraints enables thermochemical calculations in partial equilibrium systems as well as in systems controlled by work factors. In addition, they allow the introduction of mechanistic reaction kinetics to the Gibbsian multiphase analysis. The constrained advancements of reactions are incorporated into the Gibbs energy calculation by using additional virtual phases in the conservation matrix. The virtual components are then utilized to meet the incremental consumption of reactants or the formation of products in the kinetically slow reactions. The respective thermodynamic properties for the intermediate states can be used in reaction rate formulations, e.g., by applying the reaction quotients.
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Chen, Shuang Kou, Jian Fang Zhu, Wen Zhang Huang, Bai He, Li Jun Xiang, and Upendra Adhikari. "The Direct Oxidizing Mechanism for the Reaction of Ozone and Phenol: A DFT Study." Advanced Materials Research 554-556 (July 2012): 1632–36. http://dx.doi.org/10.4028/www.scientific.net/amr.554-556.1632.

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Using DFT/6-31+G (d, p) method, the structure of phenol are gained in the global optimization and properties were theoretically studied. The atomic electric charges, activation of reaction and thermodynamics parameters are obtained. The calculation shows that benzene ring in phenol tends to have electrophonic attacking substitution reaction O3 directly and form catechol and hydroquinol. The calculation of thermodynamics properties indicate that two pathways are exothermic reactions, and the Gibbs free energies (ΔG) are always less than zero, two reactions are easily occurred spontaneously. Dynamics calculations show that there is only one transition state in each reaction; through vibrational analysis we confirm the transition state. After corrected single point energy, we find that the reaction activation energies of the two reactions are small (Ea1=4.48kcal/mol and Ea2=2.87kal/mol), indicating that ortho-position and para-position products exist simultaneously, which is in accordance with the thermodynamics calculation result.
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Şekerci, Mert, Hasan Özdoğan, and Abdullah Kaplan. "Level density model effects on the production cross-section calculations of some medical isotopes via (α, xn) reactions where x = 1–3." Modern Physics Letters A 35, no. 24 (June 23, 2020): 2050202. http://dx.doi.org/10.1142/s0217732320502028.

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Level density models have an undeniable importance for a better perception on the nature of nuclear reactions, which influences our life via various ways. Many novel and advanced medical application use radioisotopes, which are produced with nuclear reactions. By considering the connection between the level density models and the importance of theoretical calculations for the production routes of medically important isotopes, this study is performed to investigate the level density model effects on the production cross-section calculations of [Formula: see text]Zn, [Formula: see text]Ga, [Formula: see text]Kr, [Formula: see text]Pd, [Formula: see text]In, [Formula: see text]I and [Formula: see text]At radioisotopes via some alpha particle induced and neutron emitting reactions. For theoretical calculations; frequently used computation tools, such as TALYS and EMPIRE codes, are applied. Obtained theoretical results are then compared with the experimental data, taken from Experimental Nuclear Reaction Data (EXFOR) library. For a better interpretation of the results, a mean weighted deviation calculation for each investigated reaction is performed in addition to a visual comparison of the graphical representations of the outcomes.
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Mikhailov, S., R. Brovko, S. Mushinskii, and M. Sulman. "N-Methyl-D-Glucoseimine Synthesis Reaction Thermodynamic Properties Calculation." Bulletin of Science and Practice 6, no. 11 (November 15, 2020): 40–46. http://dx.doi.org/10.33619/2414-2948/60/04.

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The presented article is devoted to thermodynamic calculations of the N-methyl-D-glucosimine reversible formation reaction, an intermediate product for N-methyl-D-glucosamine synthesis, which is widely used in pharmaceutical practice as a ballast or counterion that improves the bioavailability of the main active substance. N-methyl-D-glucosimine is synthesized as a result of the interaction of D-glucose with methylamine in organic solvents, the reaction is reversible, and the yield of the target product depends entirely on the reaction conditions. The use of thermodynamic calculations makes it possible to evaluate the influence of the chemical process conditions on the yield of target products, which in turn contributes to a deeper understanding of the chemical reactions mechanisms. In chemical equilibrium, direct and reverse reactions proceed at equal rates, while the concentrations of products and reagents remain constant. When the reaction proceeds in a closed system, after a certain time, a state of equilibrium occurs, while the reaction does not proceed with a complete transformation of the reagents. This article presents the results of thermodynamic calculations of the reaction for the synthesis of N-methyl-D-glucosimine by the Van Kravlen – Cheremnov method. The Gibbs energy, equilibrium constants, and D-glucose conversion were calculated as activity function of reacting substances. It was shown that an increase in the temperature of the reaction mixture from 20 to 160 °C promotes an increase in the conversion of D-glucose from 3 to 32%, and therefore it is possible to recommend carrying out this reaction at elevated temperatures.
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Nagaoka, Masataka, Yoshishige Okuno, Tokio Yamabe, and Kenichi Fukui. "Abinitio calculations and the chemical reaction molecular dynamics simulation." Canadian Journal of Chemistry 70, no. 2 (February 1, 1992): 377–87. http://dx.doi.org/10.1139/v92-054.

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To clarify the mechanism of chemical reactions in solution, each solvent molecule was classified as either a reactive-solvent molecule or a medium-solvent molecule in accordance with its role in the reaction. The proton transfer reaction of formamidine in water was treated as a model reaction. Abinitio molecular orbital calculations were performed for the complex made up of a formamidine, a reactive-water molecule, and a medium-water molecule. The optimized geometries and the solvation energies were obtained and the orbital interaction analysis carried out along the intrinsic reaction coordinate (IRC). It was found that the medium-water molecule influences the reaction dynamically rather than energetically. There was no energy change in the potential barrier under the influence of the medium-water molecule, in contrast to the remarkable barrier-reducing effect of the reactive-water molecule. The situation is different from that in chemical reactions involving ionic states. Chemical reaction molecular dynamics (CRMD) simulation for this system was performed in order to investigate the energy relaxation mechanism. It was found that just after the reaction finishes, a relative translational motion is first induced between the super molecule, which consists of a formamidine and a reactive-water molecule, and the medium-water molecule, and is then followed by a rotational motion of the medium-water molecule. Keywords: formamidine, chemical reaction molecular dynamics method, reactive-solvent molecule, medium-solvent molecule, energy relaxation mechanism.
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Dissertations / Theses on the topic "Reaction calculations"

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Williams, Christopher F. "Wavepacket calculations on the reaction NOâ‚‚ + OH." Thesis, University of Oxford, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.437004.

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Sharp, J. R. "Reactive scattering calculations in hyperspherical coordinates." Thesis, University of Manchester, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.234214.

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Beyer, Adrian Nikolas. "On-the-fly instanton calculations of reaction rates." Thesis, University of Cambridge, 2015. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.708459.

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Frost, R. J. "Combining transition state theory with quasiclassical trajectory calculations." Thesis, University of Cambridge, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.233984.

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A new method of using quasiclassical trajectories to study the dynamics of elementary reactions is described. Trajectories are initiated in the phase space of a suitably chosen transition state and run forwards and backwards in time from the same starting point to simulate a complete collision. Calculations on a wide range of collinear A+BC reactions involving vibrationally excited reagents reveal that the optimum choice of transition state is a periodic orbiting dividing surface (pods) for which the action over one cycle of the pods is (v+0.5)h The method is extended to three dimensional reactions using the adiabatic periodic reduction scheme to find pods on fixed angle potential surfaces. The complete transition state is defined by joining these pods together. Methods for pseudorandomly sampling the transition state are described and the combined transition state theory-quasiclassical trajectory (TST-QCT) method is applied to the H+H2(v), N+N2(v) and F+H2(v = O) reactions at constant temperature. The TST-QCT method produces relative quantities directly, absolute values are readily obtained using transition state theory. The results of the new method are compared with conventional quasiclassical trajectory studies in the literature. Agreement is very good and the combined method brings about a very great saving in computer time by eliminating trajectories which fail to reach the strong interaction zone as well as revealing the extent of vibrational adiabaticity between reagents and the transition state. Finally, a modification to the TST-QCT method to allow the simulation of fixed collision energy reactions is described and tested on the F+H2 reaction.
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Kazemi, Masoud. "Calculations of Reaction Mechanisms and Entropic Effects in Enzyme Catalysis." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-316497.

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Ground state destabilization is a hypothesis to explain enzyme catalysis. The most popular interpretation of it is the entropic effect, which states that enzymes accelerate biochemical reactions by bringing the reactants to a favorable position and orientation and the entropy cost of this is compensated by enthalpy of binding. Once the enzyme-substrate complex is formed, the reaction could proceed with negligible entropy cost. Deamination of cytidine catalyzed by E.coli cytidine deaminase appears to agree with this hypothesis. In this reaction, the chemical transformation occurs with a negligible entropy cost and the initial binding occurs with a large entropy penalty that is comparable to the entropic cost of the uncatalyzed reaction. Our calculations revealed that this reaction occurs with different mechanisms in the cytidine deaminase and water. The uncatalyzed reaction involves a concerted mechanism and the entropy cost of this reaction appears to be dominated by the reacting fragments and first solvation shell. The catalyzed reaction occurs via a stepwise mechanism in which a hydroxide ion acts as the nucleophile. In the active site, the entropy cost of hydroxide ion formation is eliminated due to pre-organization of the active site. Hence, the entropic effect in this reaction is due to a pre-organized active site rather than ground state destabilization. In the second part of this thesis, we investigated peptide bond formation and peptidyl-tRNA hydrolysis at the peptidyl transferase center of the ribosome. Peptidyl-tRNA hydrolysis occurs by nucleophilic attack of a water molecule on the ester carbon of peptidyl-tRNA. Our calculations showed that this reaction proceeds via a base catalyzed mechanism where the A76 O2’ is the general base and activates the nucleophilic water. Peptide bond formation occurs by nucleophilic attack of the α-amino group of aminoacyl-tRNA on the ester carbon of peptidyl-tRNA. For this reaction we investigated two mechanisms: i) the previously proposed proton shuttle mechanism which involves a zwitterionic tetrahedral intermediate, and ii) a general base mechanism that proceeds via a negatively charged tetrahedral intermediate. Although both mechanisms resulted in reasonable activation energies, only the proton shuttle mechanism found to be consistent with the pH dependence of peptide bond formation.
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XUE, YUAN. "Quantum Mechanical Calculations on Ring-opening Reactions of Hexachlorophosphazenes." University of Akron / OhioLINK, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=akron1627595429444473.

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Zhang, Jinmei. "Accurate Calculations of Molecular Properties with Explicitly Correlated Methods." Diss., Virginia Tech, 2014. http://hdl.handle.net/10919/50144.

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Conventional correlation methods suffer from the slow convergence of electron correlation energies with respect to the size of orbital expansions. This problem is due to the fact that orbital products alone cannot describe the behavior of the exact wave function at short inter-electronic distances. Explicitly correlated methods overcome this basis set problem by including the inter-electronic distances (rij) explicitly in wave function expansions. Here, the origin of the basis set problem of conventional wave function methods is reviewed, and a short history of explicitly correlated methods is presented. The F12 methods are the focus herein, as they are the most practical explicitly correlated methods to date. Moreover, some of the key developments in modern F12 technology, which have significantly improved the efficiency and accuracy of these methods, are also reviewed. In this work, the extension of the perturbative coupled-cluster F12 method, CCSD(T)F12, developed in our group for the treatment of high-spin open-shell molecules (J. Zhang and E. F. Valeev, J. Chem. Theory Comput., 2012, 8, 3175.), is also documented. Its performance is assessed for accurate prediction of chemical reactivity. The reference data include reaction barrier heights, electronic reaction energies, atomization energies, and enthalpies of formation from the following sources: (1) the DBH24/08 database of 22 reaction barriers (Truhlar et al., J. Chem. Theory Comput., 2007, 3, 569.), (2) the HJO12 set of isogyric reaction energies (Helgaker et al., Modern Electronic Structure Theory, Wiley, Chichester, first ed., 2000.), and (3) the HEAT set of atomization energies and heats of formation (Stanton et al., J. Chem. Phys., 2004, 121, 11599.). Two types of analyses were performed, which target the two distinct uses of explicitly correlated CCSD(T) models: as a replacement for the basis-set-extrapolated CCSD(T) in highly accurate composite methods like HEAT and as a distinct model chemistry for standalone applications. Hence, (1) the basis set error of each component of the CCSD(T)F12 contribution to the chemical energy difference in question and (2) the total error of the CCSD(T)F12 model chemistry relative to the benchmark values are analyzed in detail. Two basis set families were utilized in the calculations: the standard aug-cc-p(C)VXZ (X = D, T, Q) basis sets for the conventional correlation methods and the cc-p(C)VXZ-F12 (X = D, T, Q) basis sets of Peterson and co-workers that are specifically designed for explicitly correlated methods. The conclusion is that the performance of the two families for CCSD correlation contributions (which are the only components affected by the explicitly correlated terms in our formulation) are nearly identical with triple- and quadruple-ζ quality basis sets, with some differences at the double-ζ level. Chemical accuracy (~4.18 kJ/mol) for reaction barrier heights, electronic reaction energies, atomization energies, and enthalpies of formation is attained, on average, with the aug-cc-pVDZ, aug-cc-pVTZ, cc- pCVTZ-F12/aug-cc-pCVTZ, and cc-pCVDZ-F12 basis sets, respectively, at the CCSD(T)F12 level of theory. The corresponding mean unsigned errors are 1.72 kJ/ mol, 1.5 kJ/mol, ~ 2 kJ/mol, and 2.17 kJ/mol, and the corresponding maximum unsigned errors are 4.44 kJ/mol, 3.6 kJ/mol, ~ 5 kJ/mol, and 5.75 kJ/mol. In addition to accurate energy calculations, our studies were extended to the computation of molecular properties with the MP2-F12 method, and its performance was assessed for prediction of the electric dipole and quadrupole moments of the BH, CO, H2O, and HF molecules (J. Zhang and E. F. Valeev, in preparation for submission). First, various MP2- F12 contributions to the electric dipole and quadrupole moments were analyzed. It was found that the unrelaxed one-electron density contribution is much larger than the orbital response contribution in the CABS singles correction, while both contributions are important in the MP2 correlation contribution. In contrast, the majority of the F12 correction originates from orbital response effects. In the calculations, the two basis set families, the aug-cc-pVXZ (X = D, T, Q) and cc-pVXZ-F12 (X = D, T, Q) basis sets, were also employed. The two basis set series show noticeably different performances at the double-ζ level, though the difference is smaller at triple- and quadruple-ζ levels. In general, the F12 calculations with the aug-cc- pVXZ series give better results than those with the cc-pVXZ-F12 family. In addition, the contribution of the coupling from the MP2 and F12 corrections was investigated. Although the computational cost of the F12 calculations can be significantly reduced by neglecting the coupling terms, this does increase the errors in most cases. With the MP2-F12C/aug-cc-pVDZ calculations, dipole moments close to the basis set limits can be obtained; the errors are around 0.001 a.u. For quadrupole moments, the MP2-F12C/aug-cc-pVTZ calculations can accurately approximate the MP2 basis set limits (within 0.001 a.u.).
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Hlophe, Linda D. "Separable Representation of Nucleon-Nucleus Optical Potentials as Input to (d,p) Reaction Calculations." Ohio University / OhioLINK, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1467319283.

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Huarte, Larrañaga Fermín. "Some insights on theoretical reaction dynamics: Use of absorbing potentials and exact three-dimensional calculations." Doctoral thesis, Universitat de Barcelona, 1999. http://hdl.handle.net/10803/2767.

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En la tesis doctoral se detallan los trabajos realizados en el marco del estudio de la dinámica de reacciones químicas elementales. La tesis está estructurada de modo que primero se muestran los resultados obtenidos para las reacciones
Mg+FH, MgF+H y B+OH, BO+H mediante el método mecano-cuántico aproximado R-IOSA. En ambos casos son importantes los efectos de naturaleza mecano-cuántica en la reactividad. A continuación, se presentan varios trabajos realizados para incorporar potenciales absorbentes a las técnicas propagativas empleadas para resolver la dinámica de reacción.

Además de los detalles más técnicos que implican dicha implementación, en la tesis se indican diferentes pruebas acerca de la estabilidad y fiabilidad de dicha metodología. También se muestran resultados y prestaciones del método para varias reacciones (Mg+FH, Li+FH, H+F2,Cl+HCl y Ne+H2+).

Finalmente, se incluyen una serie de trabajos realizados en el contexto de un estudio mecano-cuántico exacto de la reacción Ne+H2+ NeH++H. Este estudio es por si solo destacable debido a la dificultad que entraña la resolución exacta de las ecuaciones de la dinámica de reacción. Los resultados obtenidos manifiestan una remarcable dependencia de fenómenos de naturaleza cuántica, en concreto de resonancias causadas por complejos metaestables formados durante la colisión.
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Aumond, João Paulo. "A model for the calculations of solvent effects on reaction rates for process design purposes." Thesis, Massachusetts Institute of Technology, 1999. http://hdl.handle.net/1721.1/85280.

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Books on the topic "Reaction calculations"

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Estep, Donald J. Estimating the error of numerical solutions of systems of reaction-diffusion equations. Providence, RI: American Mathematical Society, 2000.

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Parkhurst, David L. User's guide to PHREEQC: A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. Lakewood, Co: U.S. Geological Survey, 1995.

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Parkhurst, David L. User's guide to PHREEQC: A computer program for speciation, reaction-path, advective-transport, and inverse geochemical calculations. Lakewood, Colo: U.S. Dept. of the Interior, U.S. Geological Survey, 1995.

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Chiu, Shirley Suet-lin. The calculation of complete reaction pathways for organic reactions. Manchester: University of Manchester, 1994.

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L, Parkhurst David. User's guide to PHREEQC (version 2): A computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations. Denver, Colo: U.S. Department of the Interior, U.S. Geological Survey, 1999.

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Gupta, Roop N. A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K. Hampton, Va: Langley Research Center, 1990.

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DaCosta, Herbert, and Maohong Fan, eds. Rate Constant Calculation for Thermal Reactions. Hoboken, NJ, USA: John Wiley & Sons, Inc., 2011. http://dx.doi.org/10.1002/9781118166123.

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Norbury, John W. Calculation of two-neutron multiplicity in photonuclear reactions. Hampton, Va: Langley Research Center, 1990.

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Boretti, A. A. An explicit Runge-Kutta method for turbulent reacting flow calculations. [Washington, DC]: National Aeronautics and Space Administration, 1989.

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Boretti, A. A. An explicit Runge-Kutta method for turbulent reacting flow calculations. [Washington, DC]: National Aeronautics and Space Administration, 1989.

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Book chapters on the topic "Reaction calculations"

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Viehland, Larry A. "Model Calculations for Molecules." In Gaseous Ion Mobility, Diffusion, and Reaction, 255–68. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-030-04494-7_9.

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Viehland, Larry A. "Ab Initio Calculations of Transport Coefficients." In Gaseous Ion Mobility, Diffusion, and Reaction, 155–218. Cham: Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-030-04494-7_6.

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Tallarida, Ronald J., and Rodney B. Murray. "Dissociation Constant III: Perturbation Methods (Rate Constants in the Drug-Receptor Reaction)." In Manual of Pharmacologic Calculations, 50–53. New York, NY: Springer New York, 1987. http://dx.doi.org/10.1007/978-1-4612-4974-0_15.

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Römelt, J. "Calculations on Collinear Reactions Using Hyperspherical Coordinates." In The Theory of Chemical Reaction Dynamics, 77–104. Dordrecht: Springer Netherlands, 1986. http://dx.doi.org/10.1007/978-94-009-4618-7_4.

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Parson, W. W., A. Scherz, and A. Warshel. "Calculations of Spectroscopic Properties of Bacterial Reaction Centers." In Antennas and Reaction Centers of Photosynthetic Bacteria, 122–30. Berlin, Heidelberg: Springer Berlin Heidelberg, 1985. http://dx.doi.org/10.1007/978-3-642-82688-7_20.

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Gunner, M. R., and Barry Honig. "Calculations of Proton Uptake in Rhodobacter Sphaeroides Reaction Centers." In The Photosynthetic Bacterial Reaction Center II, 403–10. Boston, MA: Springer US, 1992. http://dx.doi.org/10.1007/978-1-4615-3050-3_44.

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Avrigeanu, V., and A. Harangoza. "Thermonuclear Reaction Rate Uncertainties from Nuclear Model Calculations." In NATO ASI Series, 403–4. Boston, MA: Springer US, 1994. http://dx.doi.org/10.1007/978-1-4615-2568-4_52.

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Alagona, Giuliano, and Caterina Ghio. "Theoretical Calculations on an Enzyme Catalyzed Reaction Mechanism." In The Enzyme Catalysis Process, 345–55. Boston, MA: Springer US, 1989. http://dx.doi.org/10.1007/978-1-4757-1607-8_23.

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Volk, F. "Reaction Products of Chemical Agents by Thermodynamic Calculations." In Sea-Dumped Chemical Weapons: Aspects, Problems and Solutions, 129–43. Dordrecht: Springer Netherlands, 1996. http://dx.doi.org/10.1007/978-94-015-8713-6_15.

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Caldwell, Dennis J., and Patrick K. Redington. "Local Density Functional Calculations on Metathesis Reaction Precursors." In Density Functional Methods in Chemistry, 261–83. New York, NY: Springer New York, 1991. http://dx.doi.org/10.1007/978-1-4612-3136-3_17.

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Conference papers on the topic "Reaction calculations"

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Goriely, S. "Global Microscopic Models for Nuclear Reaction Calculations." In INTERNATIONAL CONFERENCE ON NUCLEAR DATA FOR SCIENCE AND TECHNOLOGY. AIP, 2005. http://dx.doi.org/10.1063/1.1945237.

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Matsuzawa, Nobuyuki N., Shigeyasu Mori, Taku Morisawa, Yuko Kaimoto, Masayuki Endo, Takeshi Ohfuji, Koichi Kuhara, and Masaru Sasago. "Theoretical calculations of silylation reaction of photoresists." In 23rd Annual International Symposium on Microlithography. SPIE, 1998. http://dx.doi.org/10.1117/12.312361.

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Nollett, Kenneth. "Toward ab initio calculations of astrophysical reaction rates." In 10th Symposium on Nuclei in the Cosmos. Trieste, Italy: Sissa Medialab, 2009. http://dx.doi.org/10.22323/1.053.0008.

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Hasper, Jens. "Probing astrophysical reaction-rate calculations in photoneutron experiments." In 10th Symposium on Nuclei in the Cosmos. Trieste, Italy: Sissa Medialab, 2009. http://dx.doi.org/10.22323/1.053.0079.

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HERMAN, M. "PARAMETERS FOR NUCLEAR REACTION CALCULATIONS - NEEDS FOR IMPROVEMENTS." In Proceedings of the Workshop on ASAP 2002. WORLD SCIENTIFIC, 2002. http://dx.doi.org/10.1142/9789812776242_0012.

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Asano, Yukako, Shigenori Togashi, and Yoshishige Endo. "Optimization of Chemical Reaction Processes in Microreactors Using Reaction Rate Analyses." In ASME-JSME-KSME 2011 Joint Fluids Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/ajk2011-36013.

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We applied microreactors to the three following reactions: a consecutive bromination reaction, the two-step Sandmeyer reaction, and an acetylation reaction including solvent effects. We obtained the reaction rate constants from few experimental data or quantum chemical calculations and optimized the reaction conditions such as the reaction times and temperature. We then experimentally validated them by microreactors. A consecutive bromination reaction, where the objective reaction was followed by the side reaction, was one of the processes. The reaction temperature played an important role in the effects of a microreactor. The yield of the objective product was improved by about 40% using a microreactor. The two-step Sandmeyer reaction was also applied, where the 1st-step reaction was followed by the 2nd-step reaction to produce the objective product. The 1st-step reaction had the diffusion-controlled process, while the 2nd-step reaction had the reaction-controlled one. The yield of the objective product was improved when microreactors were used and the reaction time for the 2nd-step reaction was set appropriately. Moreover, an acetylation reaction including solvent effects on reaction rates was considered and the solvent effects could be predicted from quantum chemical calculations. The calculation suggested that acetic acid with the larger electron-accepting property gave more stability to the species formed in the transition state. The reaction time was shortened using a microreactor, when the reaction process was changed from reaction-controlled to diffusion-controlled by changing the solvent used.
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Baye, Daniel. "Review of semi-classical calculations for breakup." In REACTION MECHANISMS FOR RARE ISOTOPE BEAMS: 2nd Argonne/MSU/JINA/INT RIA Workshop. AIP, 2005. http://dx.doi.org/10.1063/1.2114687.

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IWATA, YORITAKA. "REACTION CROSS SECTIONS FOR TIME-DEPENDENT DENSITY FUNCTIONAL CALCULATIONS." In Proceedings of the Fifth International Conference on ICFN5. WORLD SCIENTIFIC, 2013. http://dx.doi.org/10.1142/9789814525435_0077.

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Giannini, M. M. "Quark Model Calculations of the N to Delta Reaction." In SHAPES OF HADRONS. AIP, 2007. http://dx.doi.org/10.1063/1.2734303.

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James, S., M. S. Anand, M. K. Razdan, and S. B. Pope. "In Situ Detailed Chemistry Calculations in Combustor Flow Analyses." In ASME 1999 International Gas Turbine and Aeroengine Congress and Exhibition. American Society of Mechanical Engineers, 1999. http://dx.doi.org/10.1115/99-gt-271.

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In the numerical simulation of turbulent reacting flows, the high computational cost of integrating the reaction equations precludes the inclusion of detailed chemistry schemes, therefore reduced reaction mechanisms have been the more popular route for describing combustion chemistry, albeit at the loss of generality. The in situ adaptive tabulation scheme (ISAT) has significantly alleviated this problem by facilitating the efficient integration of the reaction equations via a unique combination of direct integration and dynamic creation of a look-up table, thus allowing for the implementation of detailed chemistry schemes in turbulent reacting flow calculations. In the present paper, the probability density function (PDF) method for turbulent combustion modeling is combined with the ISAT in a combustor design system, and calculations of a piloted jet diffusion flame and a low-emissions premixed gas turbine combustor are performed. It is demonstrated that the results are in good agreement with experimental data and computations of practical turbulent reacting flows with detailed chemistry schemes are affordable.
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Reports on the topic "Reaction calculations"

1

Draayer, Jerry P. Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes. Office of Scientific and Technical Information (OSTI), September 2014. http://dx.doi.org/10.2172/1158576.

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East, L. V. DCHAIN: A user-friendly computer program for radioactive decay and reaction chain calculations. Office of Scientific and Technical Information (OSTI), May 1994. http://dx.doi.org/10.2172/10167585.

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Lee, T. S. H., and K. Ohta. Comparison of meson-exchange and QCD calculations of. gamma. d. -->. np reaction. Office of Scientific and Technical Information (OSTI), January 1989. http://dx.doi.org/10.2172/6206839.

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Herman M., M. Herman, R. Capote, M. Sin, A. Trkov, B. V. Carlson, P. Oblozinsky, et al. EMPIRE-3.2 Malta modular system for nuclear reaction calculations and nuclear data evaluation Users Manual. Office of Scientific and Technical Information (OSTI), August 2013. http://dx.doi.org/10.2172/1108585.

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Lovato, A., and S. C. Pieper. Ab-initio Reaction Calculations for Carbon-12 (ESP Technical Report): ALCF-2 Early Science Program Technical Report. Office of Scientific and Technical Information (OSTI), May 2013. http://dx.doi.org/10.2172/1079770.

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Pawel, R. E. On the kinetics of the aluminum-water reaction during exposure in high-heat flux test loops: 1, A computer program for oxidation calculations. Office of Scientific and Technical Information (OSTI), January 1988. http://dx.doi.org/10.2172/5524442.

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Burger, L. L. Calculation of reaction energies and adiabatic temperatures for waste tank reactions. Office of Scientific and Technical Information (OSTI), October 1995. http://dx.doi.org/10.2172/130617.

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Burger, L. Calculation of reaction energies and adiabatic temperatures for waste tank reactions. Office of Scientific and Technical Information (OSTI), March 1993. http://dx.doi.org/10.2172/6934908.

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Chang, Chong, and Anthony Scannapieco. HMX detonation calculation using multi-reaction chain. Office of Scientific and Technical Information (OSTI), July 2020. http://dx.doi.org/10.2172/1645042.

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Mendoza, Paul Michael. INITIAL Reactor Laboratory Irradiation Safety Calculations. Office of Scientific and Technical Information (OSTI), March 2018. http://dx.doi.org/10.2172/1427398.

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