The electron density

Part 2 book "Nitrogen fixation - Methods and protocols" includes content: X-Ray crystallography; X-ray absorption spectroscopy, small angle X-ray scattering spectroscopy; electron paramagnetic resonance spectroscopy; magnetic circular dichroism spectroscopy; mössbauer spectroscopy; nitrogenase structure and function relationships by density functional theory; modeling the mofe nitrogenase system with broken symmetry density functional theory.

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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

Effect of substituent (Y), including halogen (F and Cl), electron donating (ED) and electron withdrawing (EW) group on the thermoparameters and kinetic behavior of reactions between 4Y-ArNH2 and CH3OO was computationally studied using density functional theory (DFT) at M05-2X/6-311++G(d,p) method in combination with the transition state theory (TST) in Eyringpy program.

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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

This article presents computational insights into the geometric and electronic structures of NbSi4 −/0 clusters using density functional theory and the CASSCF/CASPT2 method. The anionic and neutral ground states are identified as the 1A′ and 2A′ states, respectively, within a trigonal bipyramidal isomer where the Nb atom occupies the equatorial position. The adiabatic detachment energy for the transition from the anionic ground state 1A′ to the neutral ground state 2A′ is estimated to be 2.30 eV.

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Ebook "Density-functional methods for excited states (Topics in Current chemistry, Volume 368)" written by renowned experts in quantum molecular and condensed phase theory and computational spectroscopy, present the most contemporary state of affairs in the field of application of density functional theory to the description of excited electronic states and lay down guidelines for future developments.

487p tudohanhtau1006 29-03-2024 1 1   Download

Ebook "Chemical science of π-electron systems" presents the most advanced review available of all aspects of π-electron systems, including novel structures, new synthetic protocols, chemical and physical properties, spectroscopic and computational insights, molecular engineering, device properties and physiological properties. π-Electron systems are ubiquitous in nature. Plants convert light energy into chemical energy by photosynthetic processes, in which chlorophylls and other porphyrinoids play an important role.

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Ebook "Modern charge-density analysis" focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials).

800p coduathanh1122 27-03-2024 10 1   Download

Ebook "Molecular electronic structures of transition metal complexes II" provide a fine endorsement of the way in which Carl’s contributions have influenced so many scientists and led them explore important new areas of transition metal chemistry, quantum theory, and spectroscopy.

247p coduathanh1122 27-03-2024 3 1   Download

Ebook "Perspectives in electronic structure theory" is primarily intended as a textbook introducing to the reader the basic elements of the quantum theory of the electronic structure of molecular systems, including in its first two parts the basic axioms of the nonrelativistic quantum mechanics and rudiments of the wave function and density based theories.

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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

Ebook "Electron density and chemical bonding II: Theoretical charge density studies" focuses on state-of-the-art, theoretically oriented advancements in the field and offers six very different, yet important contributions. In the first chapter, Koritsanszky and coworkers revisit the pseudoatom model, which together with the maximum entropy method constitutes the core of the discipline.

300p coduathanh1122 27-03-2024 6 1   Download

Ebook "Electron density and chemical bonding I: Experimental charge density studies" collection of articles in Volumes 146 and 147 of the Structure and Bonding Series provides a state-of-the-art overview of the capacity of the method written by leaders in the field, which we hope will motivate more scientists to take advantage of the general approach.

221p coduathanh1122 27-03-2024 6 1   Download

In ebook "Electron, spin and momentum densities and chemical reactivity" the electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics.

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In ebook "Absolute and chemical electronegativity and hardness" systematic formulations of absolute and chemical electronegativity and hardness are analysed among the local and non-local electronic density contributions in the frame of density functional theory. It is analytically proved that in all proposed cases can be founded the proper conditions within the absolute and chemical formulations to equalise.

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Ebook "The theory of coherent radiation by intense electron beams" will be mandatory reading for anyone working on the foundations of modern devices such as free electron lasers, plasma accelerators, synchroton sources and other modern sources of bright, coherent radiation with high spectral density.

267p coduathanh1122 27-03-2024 3 1   Download

Ebook "Reduced-densitymatrix mechanics: With application to many-electron atoms and molecules" is divided into five related parts. Part I contains historical introductions by John Coleman and Mitja Rosina. Part II discusses the variational calculation of the 2-RDM including the development of a systematic hierarchy of N-representability conditions known as the positivity conditions and the design of effective semidefinite-programming algorithms for solving the 2-RDM optimization problem.

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Part 2 book "Fundamentals of quantum mechanics - For solid state electronics and optics" includes content: Multi-electron ions and the periodic table, interaction of atoms with electromagnetic radiation, simple molecular orbitals and crystalline structures, electronic properties of semiconductors and the p-n junction, the density matrix and the quantum mechanic Boltzmann equation.

99p muasambanhan08 01-03-2024 4 1   Download

Ebook "Statistical complexity: Applications in electronic structure" is the first monograph of its kind covering the aspects of complexity measure in atoms and molecules. The understanding of electron density as the carrier of all the information of a multielectronic system is implicit in the theorems of density functional theory. Information theoretical based measures giving a quantitative understanding of statistical complexity of such systems is shaping up as a new area of research in chemical physics.

304p manmanthanhla0201 26-02-2024 6 2   Download

Ebook "Analytical ultracentrifugation of polymers and nanoparticles" is divided into chapters concerning instrumentation, sedimentation velocity runs, density gradient runs, application examples and future developments. In particular, the detailed application chapter demonstrates the versatility and power of AUC by means of many interesting and important industrial examples. Thus the book concentrates on practical aspects rather than details of centrifugation theory.

249p manmanthanhla0201 27-02-2024 4 2   Download