Relevant bibliographies by topics / Computational theoretical calculations

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

Academic literature on the topic 'Computational theoretical calculations'

Author: Grafiati
Published: 4 June 2021
Last updated: 17 February 2022

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Journal articles on the topic "Computational theoretical calculations"

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Yao, Yitao, Marshall P. Tulin, and Ali R. Kolaini. "Theoretical and experimental studies of three-dimensional wavemaking in narrow tanks, including nonlinear phenomena near resonance." Journal of Fluid Mechanics 276 (October 10, 1994): 211–32. http://dx.doi.org/10.1017/s0022112094002533.

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In view of several practical ramifications of this problem, computational-analytical techniques for calculating waves induced by heaving arbitrary bodies in narrow tanks have been developed, including nonlinear wave groups produced near tank resonance. These feature computational near-field solutions matched with appropriate far-field solutions. In the linear case, the far field is provided by linear mode superposition. In the nonlinear case, the far field is described by a suitable nonlinear evolution equation of the cubic Schrödinger type. Matching techniques were developed. Calculations were successfully carried out and the results confirm the important effect of tank walls on added mass and damping.Results of computations have been compared with some data obtained with a conical wavemaker in a narrow tank. Pronounced nonlinear wave groups were obtained near resonance, and these are well reproduced in some detail by the nonlinear theory and computations, without considering any effects of dissipation.The related problem of resonant wave groups produced by a segmented paddle wavemaker has also been treated by analysis and subject to computation, with good general agreement with past experiments. The technique features matching near- and far-field computations using energy considerations.
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Juffer, André H. "Theoretical calculations of acid-dissociation constants of proteins." Biochemistry and Cell Biology 76, no. 2-3 (May 1, 1998): 198–209. http://dx.doi.org/10.1139/o98-034.

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The purpose of this review is to introduce several computational procedures for the determination of acid-dissociation constants (pKa) of titratable groups in proteins. Several concepts, such as continuum electrostatics and the exact meaning of intrinsic and apparent pKas, will be explained in some detail. Each of the methods will be judged on its merits, and some comparisons between the methods will be presented. While the emphasis of this review will be on theoretical formulations, the experimental determination by means of nuclear magnetic resonance will be briefly explained. The determination of individual pKa values by nuclear magnetic resonance in combination with computationally determined pKas can provide unique information about the pH-dependent properties of proteins and their complexes with peptides, DNA, and ligands.Key words: acid-dissociation constants, NMR, continuum electrostatics, dielectric constant of proteins, Monte Carlo, molecular dynamics.
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Zhou, Hua Xiang, Zheng Zhou, and Jing Ping Liu. "Theoretical and Computational Research of Heat Radiant Transfer in Cylinder." Applied Mechanics and Materials 628 (September 2014): 311–16. http://dx.doi.org/10.4028/www.scientific.net/amm.628.311.

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In order to obtain the radiation heat transfer theory and calculation methods, the movement of the gas particles, location, intensity, temperature, are researched in cylinder under different conditions with combustion system and the mode of heat transfer. Under high temperature conditions in the cylinder, the gas radiation heat transfer is researched in the complex heat transfer theory. A statistical correlation K narrow band model, a mean absorption coefficient, a gas line databases, by-line calculation method are found, through research and analysis emissivity, transmittance, absorption coefficient, typical models, mathematical equations, database, calculation methods. Examine the distribution performance of each database for different media concentration and temperature, a statistical narrow-band band parametric model accuracy is tested, using statistical narrow band model, the results of the use of by-line method. Research shows: selected spectral database, calculation method has a greater impact on the results. The research also shows the result coincides calculations based by-line HITEWP2010 database method, whether radiant heat or wall flux, statistical narrow band model. These are supplied to the internal combustion engine cylinder design.
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CAMARGO, Mairo Fabio. "COMPUTATIONAL THEORETICAL STUDY OF ENERGIES INVOLVED IN OZONE DECOMPOSITION BY CHLORINATED RADICALS IN THE HIGH ATMOSPHERE LAYERS." Periódico Tchê Química 08, no. 4 (August 20, 2007): 38–44. http://dx.doi.org/10.52571/ptq.v4.n08.2007.agosto/5_pgs_38_44.pdf.

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They had been analyzed by computational simulation, the mechanisms of the decomposition of ozone, catalyzed for atomic chlorine. The objective of the work was centered in the calculation of the surfaces of potential energy (PES) when the chlorine atom is forced if to approach to one of atoms of oxygen of ozone. The calculations had been effected using method DFT (B3LYP) associated to the bases of Dunning (cc-pVDZ, cc-pVTZ and cc-pVQZ). The calculations had been effected using the program of quantum calculations Gaussian03. The energy of joined activation is compatible with the experimental data of that the decomposition of ozone catalyzed for atomic chlorine is spontaneous, same to the low temperatures found in the stratosphere.
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MA, HAIBO, CHUNGEN LIU, and YUANSHENG JIANG. "BLOCK DENSITY MATRIX RENORMALIZATION GROUP WITH EFFECTIVE INTERACTIONS." Journal of Theoretical and Computational Chemistry 08, no. 05 (October 2009): 837–48. http://dx.doi.org/10.1142/s0219633609005064.

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Based on the contractor renormalization group (CORE) method and the density matrix renormalization group (DMRG) method, a new computational scheme, which is called the block density matrix renormalization group with effective interactions (BDMRG-EI), is proposed to deal with the numerical computation of quantum correlated systems. Different from the conventional CORE method in calculating the blocks and the fragments, where the DMRG method instead of the exact diagonalization is employed in BDMRG-EI, BDMRG-EI makes the calculations of larger blocks and fragments applicable. Integrating DMRG's advantage of high accuracy and CORE's advantage of low computational costs, BDMRG-EI can be widely used for the theoretical calculations of the ground state and low-lying excited states of large systems with simple or complicated connectivity. Test calculations on a 240 site one-dimensional chain and a double-layer polyacene oligomer containing 48 hexagons with the spin-1/2 Heisenberg Hamiltonian demonstrate the efficiency and potentiality of the method.
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Qin, Xinming, Honghui Shang, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, and Yunquan Zhang. "The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package." International Journal of High Performance Computing Applications 34, no. 2 (May 9, 2019): 159–68. http://dx.doi.org/10.1177/1094342019845046.

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Hybrid density-functional calculation is one of the most commonly adopted electronic structure theories in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionals. In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part, so creating an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs are distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for ab initio simulations.
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Schwenke, David W., Steven L. Mielke, and Donald G. Truhlar. "Variational reactive scattering calculations: computational optimization strategies." Theoretica Chimica Acta 79, no. 3-4 (1991): 241–69. http://dx.doi.org/10.1007/bf01113695.

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Sastre, S., R. Casasnovas, F. Muñoz, and J. Frau. "Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides." Physical Chemistry Chemical Physics 18, no. 16 (2016): 11202–12. http://dx.doi.org/10.1039/c5cp07053h.

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Wang, Lin-Wang. "Novel Computational Methods for Nanostructure Electronic Structure Calculations." Annual Review of Physical Chemistry 61, no. 1 (March 2010): 19–39. http://dx.doi.org/10.1146/annurev.physchem.012809.103344.

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Brown, David A., Laurence P. Cuffe, Geraldine M. Fitzpatrick, Noel J. Fitzpatrick, William K. Glass, and Kara M. Herlihy. "Experimental and Theoretical Studies of Rotational Barriers in Aceto-, N-Methylaceto- and N-Phenylacetohydroxamic Acid." Collection of Czechoslovak Chemical Communications 66, no. 1 (2001): 99–108. http://dx.doi.org/10.1135/cccc20010099.

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Experimental and theoretical calculations for the E and Z forms of aceto-, N-methylaceto- and N-phenylacetohydroxamic acid are reported. The experimental method was NMR spectroscopy, while the computational methods included Hartree-Fock, Møller-Plesset and density functional theory calculations, with and without solvation, using either the Onsager or Tomasi's PCM method. In all calculations zero point energy corrections were included. The computed results when compared with the experimental ones show that, irrespective of the method used, the differences in the rotational barriers, ∆(E-TS) and ∆(Z-TS), are slight and below the 3 kcal mol-1 limit of the theoretical methods. In general the results using the PCM method were worse than the ones obtained from gas phase calculations or using the Onsager method, even though the PCM method is computationally most expensive. The calculations show, using either the Hartree-Fock or the B3LYP approach, that considering solvation using the Onsager method improves agreement with the experiment results. The calculated barrier heights, excluding the PCM method, agree broadly with the experimental results. Thus using the Onsager approach or gas phase calculations adequate results for barrier heights, but not for relative differences, were obtained.
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Dissertations / Theses on the topic "Computational theoretical calculations"

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Rodrigues, Diego Alves. "Caracterização da fase cristalina dos antivirais efavirenz e oseltamivir por RMN e cálculos teóricos." Universidade Federal de Goiás, 2014. http://repositorio.bc.ufg.br/tede/handle/tede/7185.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES
The commercialization of drugs most often occurs through their solid forms, and the caracteriscas of drugs should be kept throughout the process of production and storage. Upon this fact the characterization studies of the drugs in the solid state are in constant growth. NMR solid state high resolution can provide important complementary information current techniques, through the changes of the chemical shifts.The objective of this study is the characterization of the drug efavirenz (EVZ) and oseltamivir by the technique of nuclear magnetic resonance both in solution and solid state data together with the theoretical computations. Efavirenz drug was characterized by X diffraction (XRD), nuclear magnetic resonance in solution (1H NMR and 13C {1H}) and solid (CPMAS NMR and 13C CPTOSS e15N), and the use of theoretical calculations in solution GIAO using the model for unambiguous assignment of NMR signals. The same techniques of structural characterization and theoretical calculations were used in drug Oseltamivir, reeking the technique of X diffraction (XRD), and this drug hitherto considered amorphous.The experimental data obtained by NMR analyzes were consistent with the structure of drug efavirenz and oseltamivir; and the results of theoretical calculations were tabulated, a work of statistical analysis is performed in order to correlate the experimental data with the theoretical data, the analysis of the standard deviation (SD), mean deviation (MD), linear coefficient (R) . Notably, the theoretical values of the chemical shifts of 1H and 13C NMR in solution, obtained at the level of theory DFT/B3LYP, allowed for the drugs in question a considerable correlation with experimental values and permitted to associate a low computational cost of a good precision results.Thus using NMR experiments in solution 1D and 2D allies the results of computational theoretical calculations was possible the elucidation and assignment of all NMR signals of 1H and 13C of both drugs. efined experiments 1D solid state NMR (CP / TOSS and 13C CP / MASS de15N) allowed identification of these atoms in the solid state. Combined with theoretical calculations GIPAW provided valuable information on the molecules within the asymmetric unit of each drug.
A comercialização de medicamentos na maioria das vezes ocorre mediante suas formas sólidas, sendo que as caracteriscas dos fármacos devem ser conservadas durante todo processo de produção e estocagem. Mediante este fato os estudos de caracterização dos fármacos em estado sólido estão em constante crescimento. A RMN em estado sólido de alta resolução pode fornecer informações complementares importantes as atuais técnicas, através das mudanças dos deslocamentos químicos. O objetivo deste presente estudo é a caracterização dos fármacos Efavirenz (EVZ) e Oseltamivir pela técnica de ressonância magnética nuclear tanto em solução como em estado sólido aliado aos dados teóricos de cálculos computacionais. O fármaco Efavirenz foi caracterizado por Difratometria de raios X (DRX), ressonância magnética nuclear em solução (RMN de 1H e 13C{1H}) e de sólidos (RMN CPMAS e CPTOSS de 13C e15N), além do uso de cálculos teóricos em solução utilizando o modelo GIAO para uma atribuição inequívoca dos sinais de RMN. As mesmas técnicas de caracterização estrutural e cálculos teóricos foram utilizadas no fármaco Oseltamivir, rescendendo a técnica de Difratometria de raios X (DRX), sendo este fármaco até então considerado amorfo. Os dados obtidos pelas análises experimentais de RMN foram coerentes com a estrutura dos fármacos Efavirenz e Oseltamivir; e os resultados dos cálculos teóricos foram dispostos em tabelas, sendo realizado um trabalho de análises estatísticas de forma a correlacionar os dados experimentais com os dados teóricos, pela análise do desvio padrão (SD), desvio médio (MD), coeficiente linear (R). Notavelmente os valores teóricos dos deslocamentos químicos de RMN 1H e 13C em solução, obtidos com o nível de teoria DFT/B3LYP, possibilitaram para os fármacos em questão uma correlação considerável com os valores experimentais e permitiram associar um baixo custo computacional a uma boa precisão dos resultados obtidos. Desta forma utilizando experimentos de RMN em solução 1D e 2D aliados aos resultados dos cálculos teóricos computacionais foi possível a elucidação e atribuição de todos os sinais de RMN de 1H e 13C de ambos os fármacos. Experimentos refinados de RMN em estado sólido 1D (CP/TOSS de 13C e CP/MASS de15N) possibilitaram a identificação destes átomos em estado sólido. Aliados a cálculos teóricos GIPAW forneceram valiosas informações sobre as moléculas dentro da unidade assimétrica de cada fármaco.
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Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix propagation. The state-to-state probabilities and integral and differential cross sections show the reaction to be primarily vibrationally adiabatic and backwards scattered. Quantum properties such as heavy-light-heavy oscillating reactivity and resonance features significantly influence the reaction dynamics. Deuterium substitution at the primary site is the dominant kinetic isotope effect. Thermal rate constants are in excellent agreement with experiment. The method is also applied to the study of electronically nonadiabatic transitions in the CH3 + HCl <--> CH4 + Cl(2PJ) reaction. Electrovibrational basis sets are used to construct the close-coupled equations, which are solved via Rmatrix propagation using a system of three potential energy surfaces coupled by spin-orbit interaction. Ground and excited electronic surfaces are developed using a 29-parameter double-Morse function with ab initio data at the CCSD(T)/ccpV( Q+d)Z-dk//MP2/cc-pV(T+d)Z-dk level of theory, and with basis set extrapolated data, both corrected via curvilinear projected spectator zero-point energies. Coupling surfaces are developed by fitting MCSCF/cc-pV(T+d)Z-dk ab initio spin orbit constants to 8-parameter functions. Scattering calculations are performed for the ground adiabatic and coupled surface models, and reaction probabilities, thermal rate constants and integral and differential cross sections are presented. Thermal rate constants on the basis set extrapolated surface are in excellent agreement with experiment. Characterisation of electronically nonadiabatic nonreactive and reactive transitions indicate the close correlation between vibrational excitation and nonadiabatic transition. A model for comparing the nonadiabatic cross section branching ratio to experiment is discussed.
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Almlöf, Martin. "Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7421.

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The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented.

For a test case of several hydrophobic ligands binding to P450cam it is found that the LIE parameters do not change when simulations are performed with three different force fields. The nonpolar contribution to binding of these ligands is best reproduced with a constant offset and a previously determined scaling of the van der Waals interactions.

A new methodology for prediction of binding free energies of protein-protein complexes is investigated and found to give excellent agreement with experimental results. In order to reproduce the nonpolar contribution to binding, a different scaling of the van der Waals interactions is neccesary (compared to small ligand binding) and found to be, in part, due to an electrostatic preorganization effect not present when binding small ligands.

A new treatment of the electrostatic contribution to binding is also proposed. In this new scheme, the chemical makeup of the ligand determines the scaling of the electrostatic ligand interaction energies. These scaling factors are calibrated using the electrostatic contribution to hydration free energies and proposed to be applicable to ligand binding.

The issue of codon-anticodon recognition on the ribosome is adressed using LIE. The calculated binding free energies are in excellent agreement with experimental results, and further predict that the Leu2 anticodon stem loop is about 10 times more stable than the Ser stem loop in complex with a ribosome loaded with the Phe UUU codon. The simulations also support the previously suggested roles of A1492, A1493, and G530 in the codon-anticodon recognition process.

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Coskun, Dilek. "Computational Methods for the Calculation of Electrochemical Properties and pKa Predictions." Thesis, 2021. https://doi.org/10.7916/d8-p1ny-f575.

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Computational methods provide important insights in structural features and properties of many systems, which in turn, reduce the cost of drug discovery. Accurate calculations of electrochemical properties and pKa predictions are crucial for understanding and modeling of many chemical reactions and biological processes. This dissertation will present two different classes of computational methods for the calculation of electrochemical properties and pKa values in two different systems. In the first part, we demonstrate the pKa calculations of histidine residues in proteins by Free Energy Perturbation (FEP) and evaluate several protein pKa prediction methods. In the second part, we demonstrate the Density Functional Theory d-block localized orbital correction (DFT-DBLOC) methodology in calculating of redox potentials and spin state splittings for octahedral transition metal containing species. Ionizable side chains in proteins are involved in catalysis and play a key role in the pH-dependence of a variety of biological reactions. The ability to understand and model these effects requires an accurate pKa prediction of ionizable residues. The correct assignment of protonation state at a given pH helps to determine properties including protein solubility, protein folding, catalytic activity and protein–ligand binding affinities. Several computational methods have been developed to predict the residue pKa based on protein structure. Although some methods produced accurate predictions within 1 pKa unit RMS error, the RMSE over a large data set is not necessarily a good predictor of accuracy for specific types of protein environments. Most datasets studied in the pKa predictions contain highly solvent exposed residues which exhibit minimal perturbations from the intrinsic pKa values in solution. As the fraction of exposure to the solvent of the residue decreases, the predictive power of methods diminishes. However, these buried residues are often the most important residues from the standpoint of binding, catalytic activity, and other biologically important functions. We have applied Free Energy Perturbation (FEP) method to predict a large dataset of experimentally measured pKa values of histidines in proteins and compare the results to experimental data. Histidines are particularly crucial because the imidazole side chain of histidine can serve as both acids and bases near physiological pH values and as both hydrogen bond donors and acceptors. We explain the factors determining pKa values and improve pKa predictions using enhanced protocols. We demonstrate improved performance using the FEP methodology vs example empirical and continuum solvent-based methodologies. In Chapter 4, we have evaluated the performance of the M06 and PBE0 DFT functionals and the DFT-DBLOC methodology in their ability to calculate spin splittings and redox potentials for octahedral complexes containing a first-row transition metal series atom. These quantities play a critical role in a wide range of transition metal chemistry and physics, including catalysis, electron transfer, and conductivity. The mean unsigned errors (MUEs) for these two functionals are similar to those obtained for B3LYP using the same data sets. We then apply our localized orbital correction approach for transition metals, DBLOC, in an effort to improve the results obtained with both functionals. The PBE0- DBLOC results are remarkably close in both MUE and parameter values to those obtained for the B3LYP-DBLOC method. The M06-DBLOC results are less accurate, but the parameter values and trends are still qualitatively very similar. These results demonstrate that DBLOC corrected methods are substantially more accurate for these systems than any of the uncorrected functionals we have tested and that the deviations between hybrid DFT methods and experiment for transition metal containing systems exhibit striking physically based regularities which are very similar for the three functionals that we have examined, despite significant differences in the details of each model.
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Books on the topic "Computational theoretical calculations"

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McMahon, Jeffrey Michael. Topics in theoretical and computational nanoscience: From controlling light at the nanoscale to calculating quantum effects with classical electrodynamics : doctoral thesis accepted by Northwestern University, Evanston, IL, USA. New York, NY: Springer New York, 2011.

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McMahon, Jeffrey Michael. Topics in Theoretical and Computational Nanoscience: From Controlling Light at the Nanoscale to Calculating Quantum Effects with Classical Electrodynamics. Springer, 2016.

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Maroulis, George. Atoms, Molecules And Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizability (Computational, Numerical and Mathematical Methods in Sciences and Engineering). Imperial College Press, 2006.

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Kalinichenko, Evgeny. Theory and methods for calculating the inertial-braking characteristics of a ship. «Scientific Route» OÜ, 2020. http://dx.doi.org/10.21303/978-617-7319-30-5.

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One of the most serious problems of modern navigation is the accident rate that occurs due to inept or belated maneuvering of ships. As a result of accidents in the world, more than 200 ships die every year and every fourth receives significant damage. Full-scale tests show that the stopping distance of large-tonnage ships turn out to be much less permissible, and shipbuilders are able to significantly reduce the astern power of such ships, making them cheaper at the expense of safety. The low accuracy of inertial-braking characteristics is mainly due to unqualified field tests. Analysis of graphs and tables based on the results of such tests show that the spread in the values of inertial-braking characteristics for ships of the same type reaches 30%, and in some cases even more. In many tables and graphs, inertial-braking characteristics are expressed in relative values and are not suitable for direct use when maneuvering a ship. Finally, even when graphical and/or tabular maneuvering information is available on the navigating bridge, it is difficult to use it when maneuvering a ship at night. The research carried out by the author results in: - creation of an alternative computational method for determining the inertial-braking characteristics of the ship, suitable for use on any on-board computer; - development of an improved methodology for calculating the path and time of acceleration and braking of the ship in various ahead motion modes; - development of a methodology for taking into account the influence of a passing and opponent current on the length of the stopping distance of the ship; - development of methods for solving applied problems, ensuring a decrease in the accident rate of ships during maneuvering. The obtained methods include the development of theoretical foundations, mathematical models and comparison of the calculated inertial-braking characteristics of ships with the data of a full-scale experiment. For the first time, to derive the calculated formulas for the time and stopping distance, theorems are used on the change in the momentum and kinetic energy during accelerated and decelerated motion of the ship. In the course of the study, the problems of calculating and formalizing the inertial-braking characteristics of the ship are being comprehensively solved. For the first time, the hypothesis that the nature of the change in the thrust force of the propeller during reverse can be approximated by linear equations has been substantiated and confirmed. The general results are used to calculate the inertial-braking characteristics of specific ships.
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Canarutto, Daniel. Gauge Field Theory in Natural Geometric Language. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198861492.001.0001.

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This monograph addresses the need to clarify basic mathematical concepts at the crossroad between gravitation and quantum physics. Selected mathematical and theoretical topics are exposed within a not-too-short, integrated approach that exploits standard and non-standard notions in natural geometric language. The role of structure groups can be regarded as secondary even in the treatment of the gauge fields themselves. Two-spinors yield a partly original ‘minimal geometric data’ approach to Einstein-Cartan-Maxwell-Dirac fields. The gravitational field is jointly represented by a spinor connection and by a soldering form (a ‘tetrad’) valued in a vector bundle naturally constructed from the assumed 2-spinor bundle. We give a presentation of electroweak theory that dispenses with group-related notions, and we introduce a non-standard, natural extension of it. Also within the 2-spinor approach we present: a non-standard view of gauge freedom; a first-order Lagrangian theory of fields with arbitrary spin; an original treatment of Lie derivatives of spinors and spinor connections. Furthermore we introduce an original formulation of Lagrangian field theories based on covariant differentials, which works in the classical and quantum field theories alike and simplifies calculations. We offer a precise mathematical approach to quantum bundles and quantum fields, including ghosts, BRST symmetry and anti-fields, treating the geometry of quantum bundles and their jet prolongations in terms Frölicher's notion of smoothness. We propose an approach to quantum particle physics based on the notion of detector, and illustrate the basic scattering computations in that context.
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Book chapters on the topic "Computational theoretical calculations"

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Truhlar, Donald G. "Chapter 8. Semiclassical Multidimensional Tunnelling Calculations." In Theoretical and Computational Chemistry Series, 261–82. Cambridge: Royal Society of Chemistry, 2020. http://dx.doi.org/10.1039/9781839160370-00261.

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Schlegel, H. Bernhard, and Michael J. Frisch. "Computational Bottlenecks in Molecular Orbital Calculations." In Theoretical and Computational Models for Organic Chemistry, 5–33. Dordrecht: Springer Netherlands, 1991. http://dx.doi.org/10.1007/978-94-011-3584-9_2.

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McMahon, Jeffrey Michael. "Correlated Single-Nanoparticle Calculations and Measurements." In Topics in Theoretical and Computational Nanoscience, 57–66. New York, NY: Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-8249-0_4.

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Schippers, H. "Theoretical and Practical Aspects of Multigrid Methods in Boundary Element Calculations." In Computational Aspects, 168–90. Berlin, Heidelberg: Springer Berlin Heidelberg, 1987. http://dx.doi.org/10.1007/978-3-642-82663-4_6.

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Zurek, Eva, and Jochen Autschbach. "Chapter 9. Density Functional Calculations of NMR Chemical Shifts in Carbon Nanotubes." In Theoretical and Computational Chemistry Series, 279–306. Cambridge: Royal Society of Chemistry, 2011. http://dx.doi.org/10.1039/9781849732680-00279.

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Klos, Jacek, and François Lique. "CHAPTER 2. Cold Molecular Collisions: Quantum Scattering Calculations and Their Relevance in Astrophysical Applications." In Theoretical and Computational Chemistry Series, 46–91. Cambridge: Royal Society of Chemistry, 2017. http://dx.doi.org/10.1039/9781782626800-00046.

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Baroni, Stefano, Paolo Giannozzi, and Eyvaz Isaev. "3. Density-Functional Perturbation Theory for Quasi-Harmonic Calculations." In Theoretical and Computational Methods in Mineral Physics, edited by Renata M. Wentzcovitch and Lars Stixrude, 39–58. Berlin, Boston: De Gruyter, 2010. http://dx.doi.org/10.1515/9781501508448-005.

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Alfè, Dario. "16. Iron at Earth's Core Conditions from First Principles Calculations." In Theoretical and Computational Methods in Mineral Physics, edited by Renata M. Wentzcovitch and Lars Stixrude, 337–54. Berlin, Boston: De Gruyter, 2010. http://dx.doi.org/10.1515/9781501508448-018.

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Dunning, Thom H., K. A. Peterson, and Tanja Mourik. "Computational Modeling of Hydrogen-Bonded Molecules. Considerations for Electronic Structure Calculations." In Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters, 45–68. Dordrecht: Springer Netherlands, 2000. http://dx.doi.org/10.1007/978-94-015-9434-9_4.

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Cococcioni, Matteo. "8. Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives." In Theoretical and Computational Methods in Mineral Physics, edited by Renata M. Wentzcovitch and Lars Stixrude, 147–68. Berlin, Boston: De Gruyter, 2010. http://dx.doi.org/10.1515/9781501508448-010.

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Conference papers on the topic "Computational theoretical calculations"

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Okumura, Mitsutaka, Yasutaka Kitagawa, Takashi Kawakami, Masatake Haruta, Kizashi Yamaguchi, Theodore E. Simos, George Maroulis, George Psihoyios, and Ch Tsitouras. "Theoretical Calculations of the Characteristics of Precious Metal Clusters." In SELECTED PAPERS FROM ICNAAM-2007 AND ICCMSE-2007: Special Presentations at the International Conference on Numerical Analysis and Applied Mathematics 2007 (ICNAAM-2007), held in Corfu, Greece, 16–20 September 2007 and of the International Conference on Computational Methods in Sciences and Engineering 2007 (ICCMSE-2007), held in Corfu, Greece, 25–30 September 2007. AIP, 2008. http://dx.doi.org/10.1063/1.2997305.

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Volk, Annette, and Urmila Ghia. "Theoretical Analysis of CFD-DEM Mathematical Model Solution Change With Varying Computational Cell Size." In ASME 2018 5th Joint US-European Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/fedsm2018-83263.

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Successful verification and validation is crucial to build confidence in the application of coupled Computational Fluid Dynamics - Discrete Element Method (CFD-DEM). Model verification includes ensuring a mesh-independent solution, which poses a major difficulty in CFD-DEM due to the complicated solution relationship with computational cell size. In this paper, we investigate the theoretical relationship between the solution and computational cell size by tracing the effects of a change in cell size through the mathematical model. The porosity profile for simulations of fixed-particle beds is determined to be Gaussian, and the average and standard deviation of the representative distribution are reported against cell size. We find the standard deviation of bed porosity increases exponentially as the cell size is reduced, and the drag calculations are very sensitive to changes in the porosity standard deviation, resulting in an exponential change in expected drag when the cell size is small relative to the particle diameter. The divided volume fraction method of porosity calculation is shown to be superior to the centred volume fraction method, as it reduces the porosity standard deviation. The sensitivity of five popular drag laws to changes in the porosity profile is presented, and the Ergun and Beetstra drag laws are shown to be the least sensitive to changes in the cell size.
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Shimizu, Akihiro, Yasukazu Hirao, Takashi Kubo, Masayoshi Nakano, Edith Botek, and Benoı̂t Champagne. "Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations." In INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009). AIP, 2012. http://dx.doi.org/10.1063/1.4771733.

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Yu, Yiqi. "A Computational Fluid Study of Falling Film Behavior on Flat Plate." In ASME 2014 4th Joint US-European Fluids Engineering Division Summer Meeting collocated with the ASME 2014 12th International Conference on Nanochannels, Microchannels, and Minichannels. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/fedsm2014-21069.

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In this paper, the 3D numerical simulations on falling film behaviour on flat plate with and without interfacial gas-liquid shear stress are carried out. The film thickness and velocity distribution of water film flow with different Reynolds numbers are studied. The results agree well with the experimental and theoretical data. The influence of the surface wave on film velocity is revealed. The calculations also investigate the effect of gas-liquid shear stress on solitary waves of falling film.
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Gavrilenko, T. P., Y. A. Nikolaev, V. Y. Ulianitsky, M. C. Kim, and J. W. Hong. "Computational Code for Detonation Spraying Process." In ITSC 1998, edited by Christian Coddet. ASM International, 1998. http://dx.doi.org/10.31399/asm.cp.itsc1998p1475.

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Abstract Interactive Computational Code is presented that provides a high-productivity analysis of the complex detonation spraying technology. It is based on exact gas dynamics theory taking into account chemical reactions for description of the gaseous detonation phenomena. It deals with specific features of the process like non-homogeneity of gaseous mixture compositions due to gas filling operation and powder injection into the barrel. Acceleration and heating of powder particles by the detonation product flow were simulated including particle melting, fragmentation and vaporization. Calculations for different fuels and powder materials were accomplished. Optimum conditions (gas mixture, barrel length, powder injection point, etc.) to provide highest velocity and appropriate temperature for typical metal and cermet powders are discussed. The conditions for coating formation by the detonation gun «Ob» were established and samples were produced. Experimental data on detonation coating properties are presented to prove the theoretical results.
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Ereke, I. Murat, and Kubilay Yay. "Theoretical Analysis of Fatigue Strength of a Double-Deck Bus Body Using FEM." In ASME 2002 Engineering Technology Conference on Energy. ASMEDC, 2002. http://dx.doi.org/10.1115/etce2002/struc-29023.

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Modern design techniques primarily consist of finite element analysis of the vehicle body in a computational media. In this study, an actual double-deck bus body of domestic production has been modeled in three-dimensions by means of IDEAS program in order to calculate its fatigue strength. In other words, an approximation algorithm has been developed to obtain service loads. The effects of dynamic and static loads on the bus body have been calculated and included to the FEM analysis. As a new approximation technique, during the service life of a vehicle under dynamic loads (straight good road, straight bad road, cornering bad road and singular obstacle road) arising from the road conditions as taking into account, load spectrum has been constituted. In the design spectrum that has been utilized in our calculations, considering the equivalence damage effect rule, instead of using straight good road conditions, other fifty percent of forces that have been mentioned above, accepted as hundred percent of dynamic and static forces caused by bad road conditions acting on the bus body. As a result of this study, the calculated results have been compared to the theoretical and experimental data taken from literature review. It can be seen that this approximation technique that we used in our calculations can be used for this kind of fatigue analysis of vehicle components or bodies.
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Kyprianidis, Konstantinos G., Vishal Sethi, Stephen O. T. Ogaji, Pericles Pilidis, Riti Singh, and Anestis I. Kalfas. "Thermo-Fluid Modelling for Gas Turbines—Part I: Theoretical Foundation and Uncertainty Analysis." In ASME Turbo Expo 2009: Power for Land, Sea, and Air. ASMEDC, 2009. http://dx.doi.org/10.1115/gt2009-60092.

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In this two-part publication, various aspects of thermo-fluid modelling for gas turbines are described and their impact on performance calculations and emissions predictions at aircraft system level is assessed. Accurate and reliable fluid modelling is essential for any gas turbine performance simulation software as it provides a robust foundation for building advanced multi-disciplinary modelling capabilities. Caloric properties for generic and semi-generic gas turbine performance simulation codes can be calculated at various levels of fidelity; selection of the fidelity level is dependent upon the objectives of the simulation and execution time constraints. However, rigorous fluid modelling may not necessarily improve performance simulation accuracy unless all modelling assumptions and sources of uncertainty are aligned to the same level. Certain modelling aspects such as the introduction of chemical kinetics, and dissociation effects, may reduce computational speed and this is of significant importance for radical space exploration and novel propulsion cycle assessment. This paper describes and compares fluid models, based on different levels of fidelity, which have been developed for an industry standard gas turbine performance simulation code and an environmental assessment tool for novel propulsion cycles. The latter comprises the following modules: engine performance, aircraft performance, emissions prediction, and environmental impact. The work presented aims to fill the current literature gap by: (i) investigating the common assumptions made in thermo-fluid modelling for gas turbines and their effect on caloric properties and (ii) assessing the impact of uncertainties on performance calculations and emissions predictions at aircraft system level. In Part I of this two-part publication, a comprehensive analysis of thermo-fluid modelling for gas turbines is presented and the fluid models developed are discussed in detail. Common technical models, used for calculating caloric properties, are compared while typical assumptions made in fluid modelling, and the uncertainties induced, are examined. Several analyses, which demonstrate the effects of composition, temperature and pressure on caloric properties of working mediums for gas turbines, are presented. The working mediums examined include dry air and combustion products for various fuels and H/C ratios. The errors induced by ignoring dissociation effects are also discussed.
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Segall, A. E., O. Jadaan, and J. Palko. "Finite-Element Study of C-Ring Fracture Specimens for the Determination of Design Strength Data." In ASME 1995 Design Engineering Technical Conferences collocated with the ASME 1995 15th International Computers in Engineering Conference and the ASME 1995 9th Annual Engineering Database Symposium. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/detc1995-0156.

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Abstract To investigate the design implications of using C-ring specimens for evaluating the strength controlling flaw population(s) of ceramics when in tubular form, finite-element analysis (FEA) calculations were performed using the ANSYS code. These calculations focused on the ranges of width-to-thickness ratios required to maintain a plane stress state within the C-ring specimen during fracture. In addition, the validity of the theoretical effective-area (KA) and effective-volume (KV) relations derived during earlier analytical and experimental studies were investigated. Results of the FEA calculations indicated that a wide range of width-to-thickness ratios could be safely used to extract fracture strength design data. Moreover, the calculations confirmed the validity of the theoretical stress-area and stress-volume relations used to correlate strength defining flaw population and determine Weibull parameters. However, a tendency for the computational errors to increase with Weibull modulus was observed during the finite-element based estimations of effective-areas and -volumes.
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Shipkowski, Simon Peter, Isaac Perez-Raya, and Satish G. Kandlikar. "A Proposed Approach for Accurate Estimation of Interface Surface Area in Multiphase Simulations." In ASME 2020 18th International Conference on Nanochannels, Microchannels, and Minichannels collocated with the ASME 2020 Heat Transfer Summer Conference and the ASME 2020 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2020. http://dx.doi.org/10.1115/icnmm2020-1038.

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Abstract Multiphase simulations and computational methods with precisely quantified interfaces are important for variety of engineering applications. A few of these applications are: heat transfer utilizing boiling processes, optimizing combustion, and additive printing/deposition processes. In these applications, calculating the length of the interface between two phases (e.g. a vapor and liquid) is particularly critical. Errors in the calculation of the size of the interface propagate over subsequent time steps thereby producing inaccurate rates of phase-change, fluid velocities, and convection heat transfer. This work proposes a method to reduce the reduce error in interface calculations in multiphase simulations. The proposed method uses the interface inclination and the vapor volume-fraction on each computational cell to compute the interface surface area. Moreover, this work provides details on proper declaration and computation of mass transfer with the Volume-of-Fluid sharp interface tracking algorithm. The performance of the proposed approach is compared with the accepted method that estimates interface surface area with gradients of vapor volume fractions. Computer simulations of spherical bubble growth in superheated liquid demonstrate the relevance of the proposed approach. Results indicate that the errors with the accepted method could propagate to 20% (relative to the theoretical estimation) in the prediction of bubble growth rate and fluid velocities. The proposed approach leads to errors of less than 1% in the prediction of bubble growth rate and fluid velocities.
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He, Zhijiang, Bogdan I. Epureanu, and Christophe Pierre. "A Novel Hybrid Method to Predict the Convergence History of Aeroelastic Calculations of Mistuned/Tuned Bladed Disks." In ASME 2006 Pressure Vessels and Piping/ICPVT-11 Conference. ASMEDC, 2006. http://dx.doi.org/10.1115/pvp2006-icpvt-11-93924.

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Mistuning changes the dynamics of bladed disks significantly. Consequently, frequency domain methods for predicting the dynamics of mistuned bladed disks are typically based on iterative aeroelastic calculations. Converged aerodynamic matrices are required for accurate aeroelastic results of eigenvalue and forced response problems. The tremendous computation time needed for each aerodynamic iteration would greatly benefit from a fast method of predicting the number of iterations needed for converged results. A new hybrid technique is proposed to predict the convergence history based on several critical ratios and by approximating as linear the relation between the aerodynamic force and the complex frequencies (eigenvalues) of the system. The new technique is hybrid in that it uses a combined theoretical and stochastic/computational approach. The dynamics of an industrial bladed disk is investigated, and the predicted convergence histories are shown to match the actual results very well. Monte Carlo simulations using the new approach show that the aerodynamic ratio and the aerodynamic gradient ratio are important factors affecting the convergence history.
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