Theoretical calculations

This work presents traditional methods and new results for calculation of decay rates of positive pion in the Standard Model. Both the phenomenological and theoretical knowledge of the decays were presented. The calculation of the decays of the pion into three particles from isotopic spin conservation and the principle of vector current conservation was updated.

10p viambani 18-06-2024 1 1   Download

Ebook "Durability design of concrete structures: Report of RILEM technical committee 130-CSL" is the first systematic attempt to introduce into structural design a general theory of structural reliability and existing calculation models for common degradation processes. It covers both the theoretical background and practical design for service life and includes worked examples which highlight the application of the design procedure and methods.

93p dongmelo 26-05-2024 3 2   Download

The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non-covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool.

17p dianmotminh02 03-05-2024 1 1   Download

A new megastigmane glycoside, (3S,5R,6R,9S)-6,9-epoxiionane-3,5-diol 3-O-βprimeveroside together with 7 compounds were isolated from Achyranthes aspera L. The chemical structures were elucidated through 1D-, 2DNMR, and HR-ESI-MS experiment. The absolute configuration of 1 was determined using combination of the experimental and theoretical calculation of CD spectra. Compounds 2 and 7 were reported for the first time from the genus Achyranthes.

5p dianmotminh02 03-05-2024 2 1   Download

The experimental flux-weighted average cross section is compared with the theoretical prediction, for which the absolute cross section was calculated using the TALYS 1.95 code and the bremsstrahlung spectrum was simulated using the computer program MCNPX. The present experiment was carried out at the 100 MeV electron linac of the Pohang Accelerator Laboratory, POSTECH, Pohang, Korea.

12p dianmotminh02 03-05-2024 1 1   Download

The objective of this study is to use theoretical calculations to clarify the nature of the interactions between the metal atoms and g-C3N4, thereby explaining their influence on the electronic and optical properties of the material with an emphasis on elucidating the optical absorption mechanism and the photogenerated electron-hole separation.

8p dianmotminh02 03-05-2024 5 1   Download

This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method.

6p dianmotminh02 03-05-2024 4 2   Download

One new sesquiterpene, (4S,7R,10S)-2-oxo-4,10,11-trihydroxyguaia-1(5)-ene, and five lignans, kadsuralignan J, isovaleroylbinankadsurin A, schizandrin O, futokakadsurin C and arisantetralone were isolated from the roots of Kadsura induta. Their chemical structures were revealed by MS, 1D and 2D NMR spectra in comparison with the reported data. The absolute configuration of compound 1 was determined by calculation of its theoretical ECD spectra and compared with the experimental results.

9p dianmotminh02 03-05-2024 4 2   Download

Three chalcones with a 2,3-dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6-311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO-LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density.

11p dianmotminh02 03-05-2024 3 2   Download

This research will determine the actuarially fair premium rate, both theoretically and using the data of rice harvest yield in Central Java Province from 1990-2017. The calculation, employing the rice harvest yield data, results in the premium rate. The farmers must pay for each hectare from IDR 56,000 (minimum) to IDR 161,600 (maximum) with an average value of IDR 110,750.Meanwhile,the standard deviation principle used, the premium results between IDR 78,151 and IDR 143,349.

8p longtimenosee10 26-04-2024 2 1   Download

Ebook "Quantum computational chemistry: Modelling and calculation for functional materials" is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules.

286p tracanhphuonghoa1007 22-04-2024 4 2   Download

Ebook "Guosen Yan: A festschrift from theoretical chemistry accounts" provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal. In this Festschrift dedicated to the 85th birthday of Professor Guosen Yan, selected researchers in theoretical chemistry present research highlights on major developments in the field.

207p tudohanhtau1006 29-03-2024 2 1   Download

Ebook "A structural and vibrational investigation into chromylazide, acetate, perchlorate, and thiocyanate compounds" reviews the structural and vibrational properties of chromyl azide, acetate, perchlorate, and thiocyanate from a theoretical point of view by using Density Functional Theory (DFT) methods. These compounds are extensively used in organic syntheses and the study of their structure and spectroscopy has become fundamental.

91p coduathanh1122 27-03-2024 1 1   Download

Ebook "A theoretical study of Pd-catalyzed C–C cross-coupling reactions" find out how theoretical calculations are used to determine, elucidate and propose mechanisms for Pd-catalyzed C-C cross-coupling reactions in Max Garcia Melchor's outstanding thesis. Garcia Melchor investigates one of the most significant and useful types of reactions in modern organic synthesis; the Pd-cross coupling reaction.

147p coduathanh1122 27-03-2024 3 1   Download

Ebook "Plasmonics: Theory and applications" summarizes recent theoretical developments in plasmonics and its applications in physics, chemistry, materials science, engineering, and medicine. It focuses on recent advances in several major areas of plasmonics including plasmon-enhanced spectroscopies, light scattering, many-body effects, nonlinear optics, and ultrafast dynamics. The theoretical and computational methods used in these investigations include electromagnetic calculations, density functional theory calculations, and nonequilibrium electron dynamics calculations.

581p coduathanh1122 27-03-2024 3 1   Download

Part 1 book "Applied chemistry and chemical engineering (Vol 5 - Research methodologies in modern chemistry and applied science)" includes content: Adsorption of malachite green to silica hydrogel, fullerenes in the air oxidation environment, water vapor adsorption by zeolites, degradation and stabilization issues of polyethylene in open air applications, theoretical calculations on aza scorpiand systems, global water crisis, groundwater remediation and futuristic vision of environmental engineering techniques - A far reaching review.

179p muasambanhan08 01-03-2024 6 0   Download

Ebook "Free energy calculations: Theory and applications in chemistry and biology" sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions.

528p manmanthanhla0201 27-02-2024 3 2   Download

Ebook "Growth mechanisms and novel properties of silicon nanostructures from quantum-mechanical calculations" reviews the systematic theoretical studies in his group on the growth mechanisms and properties of silicon quantum dots, nanotubes and nanowires, including: mechanisms of oxide-assisted growth of silicon nanowires, energetic stability of pristine silicon nanowires and nanotubes, thermal stability of hydrogen terminated silicon nanostructures, size-dependent oxidation of hydrogen terminated silicon nanostructures.

72p nhanphanguyet 28-01-2024 5 2   Download

Ebook "Measuring the wealth of nations: The political economy of national accounts" provides an alternate foundation for the measurement of the production of nations, and applies it to the U.S. economy for the postwar period. The patterns that result are significantly different from those derived within conventional systems of national accounts.

399p tuongnhuoclan 28-11-2023 9 3   Download

Ebook "Approaches to environmental accounting: Proceedings of the IARIW conference on environmental accounting, Baden (near Vienna), Austria 27-29 May 1991" provides readers with contents including: national accounting for resource and environmental degradation - alternative approaches and concepts; calculating a sustainable national income - a practical solution for a theoretical dilemma; towards pluralism in national accounting systems;...

549p loivantrinh 29-10-2023 7 3   Download