Log in

Relevant bibliographies by topics / Dipole-exchange theory / Journal articles

To see the other types of publications on this topic, follow the link: Dipole-exchange theory.

Journal articles on the topic 'Dipole-exchange theory'

Author: Grafiati

Published: 28 May 2022

Last updated: 30 July 2025

Create a spot-on reference in APA, MLA, Chicago, Harvard, and other styles

Select a source type:

Consult the top 50 journal articles for your research on the topic 'Dipole-exchange theory.'

Next to every source in the list of references, there is an 'Add to bibliography' button. Press on it, and we will generate automatically the bibliographic reference to the chosen work in the citation style you need: APA, MLA, Harvard, Chicago, Vancouver, etc.

You can also download the full text of the academic publication as pdf and read online its abstract whenever available in the metadata.

Browse journal articles on a wide variety of disciplines and organise your bibliography correctly.

1

Nguyen, Hoa T., and M. G. Cottam. "Microscopic dipole–exchange theory for planar nanostriped magnonic crystals." Journal of Physics D: Applied Physics 44, no. 31 (2011): 315001. http://dx.doi.org/10.1088/0022-3727/44/31/315001.

Full text

APA, Harvard, Vancouver, ISO, and other styles

2

Davydov, S. Yu, A. A. Lebedev, and O. V. Posrednik. "Surface Dimer Model in the Theory of Adsorption on Graphene." Reviews on advanced materials and technologies 4, no. 1 (2022): 21–27. http://dx.doi.org/10.17586/2687-0568-2022-4-1-21-27.

Full text

Abstract:

Model of the surface dimer formed by coupling adsorbing atom and surface substrate atom by covalent bond is proposed. This model is used for the calculations of the charge transfers between dimer’s atoms and between dimer and graphene substrate. Effects of Coulomb and electron-phonon interaction on charge transfers are thoroughly studied. Role of inter-adatoms dipole-dipole repulsion and exchange interactions are examined. Adsorption on epitaxial graphene is briefly discussed.

APA, Harvard, Vancouver, ISO, and other styles

3

Kulish, V. V. "Theory of Dipole-Exchange Spin Excitations in a Spherical Ferromagnetic Nanoshell, consideration of the Boundary Conditions." International Journal of Engineering Research and Science 3, no. 9 (2017): 64–69. http://dx.doi.org/10.25125/engineering-journal-ijoer-sep-2017-21.

Full text

APA, Harvard, Vancouver, ISO, and other styles

4

Velasco Fuentes, O. U., G. J. F. van Heijst та B. E. Cremers. "Chaotic transport by dipolar vortices on a β-plane". Journal of Fluid Mechanics 291 (25 травня 1995): 139–61. http://dx.doi.org/10.1017/s0022112095002655.

Full text

Abstract:

During the meandering motion of a dipolar vortex on a β-plane mass is exchanged both between the dipole and the ambient fluid and between the two dipole halves. The mass exchange (as well as the meandering motion) is caused by variations of the relative vorticity of the vortices due to conservation of potential vorticity. Previous studies have shown that a modulated point-vortex model captures the essential features in the dipole evolution. For this model we write the equations of motion of passive tracers in the form of a periodically perturbed integrable Hamiltonian system and subsequently s

APA, Harvard, Vancouver, ISO, and other styles

5

V.V., Kulish. "Theory of Spin Waves in a Thin Ferromagnetic Film with a Periodic System of Circular Antidots. Solutions that Correspond to the Crystal Band Theory." International Journal of Engineering Research & Science 8, no. 5 (2022): 06–12. https://doi.org/10.5281/zenodo.6775416.

Full text

Abstract:

<strong>Abstract</strong><strong>—</strong> The paper continues study of dipole-exchange spin waves in a two-dimensional magnonic crystal (a thin ferromagnetic film with a periodic system of circular antidots) started by the author in the previous paper. The proposed model considers the magnetic dipole-dipole interaction, the exchange interaction and the anisotropy effects. An improved method of obtaining the dispersion relation as well as the values’ spectra of the frequencies and wavenumbers for the investigated spin waves – the method based on using the Bloch-type solution

APA, Harvard, Vancouver, ISO, and other styles

6

Jekal, Eunsung. "External Environment Dependent Spin and Orbital Exchange Interactions." Journal of Modeling and Simulation of Materials 3, no. 1 (2020): 79–83. http://dx.doi.org/10.21467/jmsm.3.1.79-83.

Full text

Abstract:

We present a set of equations expressing the parameters of the magnetic interactions of an electronic system. This allows to establish a mapping between the initial electronic system and a spin model including up to quadratic interactions between the effective spins, with a general interaction (exchange) tensor that accounts for anisotropic exchange, Dzyaloshinskii–Moriya interaction and other symmetric terms such as dipole–dipole interaction. We present the formulas in a format that can be used for computations via Dynamical Mean Field Theory algorithms.

APA, Harvard, Vancouver, ISO, and other styles

7

NGUYEN, HOA T., and M. G. COTTAM. "DIPOLE-EXCHANGE SPIN WAVES IN FERROMAGNETIC NANOSTRUCTURES WITH SPHERICAL GEOMETRIES." Surface Review and Letters 15, no. 06 (2008): 727–44. http://dx.doi.org/10.1142/s0218625x08011949.

Full text

Abstract:

Dipole–exchange spin waves (SWs) are studied in ferromagnetic nanostructures with spherical geometries such as spheres, part spheres, and spherical shells, both individually and in finite-sized arrays. A microscopic theory is used based on a spin Hamiltonian, which incorporates the short-range exchange and long-range magnetic dipole–dipole interactions, as well as an external magnetic field applied in any direction. Our theory is advantageous for describing the dynamical properties of inhomogeneously magnetized samples, and the use of phenomenological boundary conditions is avoided. Numerical

APA, Harvard, Vancouver, ISO, and other styles

8

Milton Pereira, J., and R. N. Costa Filho. "Microscopic theory of dipole-exchange spin waves in magnetic multilayers." European Physical Journal B - Condensed Matter and Complex Systems 40, no. 2 (2004): 137–44. http://dx.doi.org/10.1140/epjb/e2004-00252-4.

Full text

APA, Harvard, Vancouver, ISO, and other styles

9

Pereira, J. Milton, and M. G. Cottam. "Theory of dipole-exchange spin waves in ultrathin antiferromagnetic films." Journal of Applied Physics 85, no. 8 (1999): 4949–51. http://dx.doi.org/10.1063/1.370055.

Full text

APA, Harvard, Vancouver, ISO, and other styles

10

V.V., Kulish. "Theory of Dipole-Exchange Spin Waves in a Ferromagnetic Nanotube. Consideration of Volume and Surface Modes." International Journal of Engineering Research & Science 4, no. 6 (2018): 18–23. https://doi.org/10.5281/zenodo.1302311.

Full text

Abstract:

<strong><em>Abstract</em></strong><strong>—</strong> <em>The paper extends study of dipole-exchange spin waves in a ferromagnetic nanotube with a circular cross-section started by the author in the previous paper. The proposed model considers</em> <em>the magnetic dipole-dipole interaction, the exchange interaction, the anisotropy effects, the damping effects, the general boundary conditions and the existence of both volume and surface modes for the considered spin waves. Therefore, a new method of obtaining the values’ spectrum of the orthogonal (to the translation axis) wavenumbe

APA, Harvard, Vancouver, ISO, and other styles

11

Salam, A. "Bridge-Mediated RET between Two Chiral Molecules." Applied Sciences 11, no. 3 (2021): 1012. http://dx.doi.org/10.3390/app11031012.

Full text

Abstract:

Molecular quantum electrodynamics (QED) theory is employed to calculate the rate of resonance energy transfer (RET) between a donor, D, described by an electric dipole and quadrupole, and magnetic dipole coupling, and an identical acceptor molecule, A, that is mediated by a third body, T, which is otherwise inert. A single virtual photon propagates between D and T, and between T and A. Time-dependent perturbation theory is used to compute the matrix element, from which the transfer rate is evaluated using the Fermi golden rule. This extends previous studies that were limited to the electric di

APA, Harvard, Vancouver, ISO, and other styles

12

Kalinikos, B. A., and A. N. Slavin. "Theory of dipole-exchange spin wave spectrum for ferromagnetic films with mixed exchange boundary conditions." Journal of Physics C: Solid State Physics 19, no. 35 (1986): 7013–33. http://dx.doi.org/10.1088/0022-3719/19/35/014.

Full text

APA, Harvard, Vancouver, ISO, and other styles

13

Dovlatova, Alla, and Dmitri Yerchuck. "Quantum Field Theory of Dynamics of Spectroscopic Transitions by Strong Dipole-Photon and Dipole-Phonon Coupling." ISRN Optics 2012 (December 12, 2012): 1–10. http://dx.doi.org/10.5402/2012/390749.

Full text

Abstract:

Matrix-operator difference-differential equations for dynamics of spectroscopic transitions in 1D multiqubit exchange-coupled (para)magnetic and optical systems by strong dipole-photon and dipole-phonon coupling are derived within the framework of quantum field theory. It has been established that by strong dipole-photon and dipole-phonon coupling the formation of long-lived coherent system of the resonance phonons takes place, and relaxation processes acquire pure quantum character. It is determined by the appearance of coherent emission process of EM-field energy, for which the resonance pho

APA, Harvard, Vancouver, ISO, and other styles

14

Schwilk, Max, Pál D. Mezei, Diana N. Tahchieva, and O. Anatole von Lilienfeld. "Non-covalent interactions between molecular dimers (S66) in electric fields." Electronic Structure 4, no. 1 (2022): 014005. http://dx.doi.org/10.1088/2516-1075/ac4eeb.

Full text

Abstract:

Abstract Fine tuning and microscopic control of van der Waals interactions through oriented external electric fields (OEEFs) mandates an accurate and systematic understanding of intermolecular response properties. Having taken exploratory steps into this direction, we present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level of theory. For field strengths up to ≈5 GV m−1 the interaction induced electric response beyond second order is found to be insignificant. Large interactio

APA, Harvard, Vancouver, ISO, and other styles

15

Newman, Ward D., Cristian L. Cortes, Amir Afshar, et al. "Observation of long-range dipole-dipole interactions in hyperbolic metamaterials." Science Advances 4, no. 10 (2018): eaar5278. http://dx.doi.org/10.1126/sciadv.aar5278.

Full text

Abstract:

Dipole-dipole interactions (Vdd) between closely spaced atoms and molecules are related to real photon and virtual photon exchange between them and decrease in the near field connected with the characteristic Coulombic dipole field law. The control and modification of this marked scaling with distance have become a long-standing theme in quantum engineering since dipole-dipole interactions govern Van der Waals forces, collective Lamb shifts, atom blockade effects, and Förster resonance energy transfer. We show that metamaterials can fundamentally modify these interactions despite large physica

APA, Harvard, Vancouver, ISO, and other styles

16

Borchmann, Jan, Hoa T. Nguyen, and M. G. Cottam. "Microscopic dipole-exchange theory for magnonic crystal arrays of interacting ferromagnetic nanorings." Journal of the Korean Physical Society 63, no. 3 (2013): 667–71. http://dx.doi.org/10.3938/jkps.63.667.

Full text

APA, Harvard, Vancouver, ISO, and other styles

17

Demidov, V. E., B. A. Kalinikos, and P. Edenhofer. "Dipole-exchange theory of hybrid electromagnetic-spin waves in layered film structures." Journal of Applied Physics 91, no. 12 (2002): 10007. http://dx.doi.org/10.1063/1.1475373.

Full text

APA, Harvard, Vancouver, ISO, and other styles

18

Nguyen, T. M., and M. G. Cottam. "A microscopic theory of the dipole-exchange spin waves in ferromagnetic nanowires." Journal of Magnetism and Magnetic Materials 272-276 (May 2004): 1672–73. http://dx.doi.org/10.1016/j.jmmm.2003.12.248.

Full text

APA, Harvard, Vancouver, ISO, and other styles

19

Rojdestvenski, I. V., M. G. Cottam, and A. N. Slavin. "A dipole‐exchange theory for Brillouin light scattering from ferromagnetic thin films." Journal of Applied Physics 73, no. 10 (1993): 7001–3. http://dx.doi.org/10.1063/1.352411.

Full text

APA, Harvard, Vancouver, ISO, and other styles

20

Malyeyev, Artem, Ivan Titov, Charles Dewhurst, Kiyonori Suzuki, Dirk Honecker, and Andreas Michels. "Uniaxial polarization analysis of bulk ferromagnets: theory and first experimental results." Journal of Applied Crystallography 55, no. 3 (2022): 569–85. http://dx.doi.org/10.1107/s1600576722003508.

Full text

Abstract:

On the basis of Brown's static equations of micromagnetics, the uniaxial polarization of the scattered neutron beam of a bulk magnetic material is computed. The approach considers a Hamiltonian that takes into account the isotropic exchange interaction, the antisymmetric Dzyaloshinskii–Moriya interaction, magnetic anisotropy, the dipole–dipole interaction and the effect of an applied magnetic field. In the high-field limit, the solutions for the magnetization Fourier components are used to obtain closed-form results for the spin-polarized small-angle neutron scattering (SANS) cross sections an

APA, Harvard, Vancouver, ISO, and other styles

21

Gnech, Alex, Jordy de Vries, Sachin Shain, and Michele Viviani. "Electric dipole moment of light nuclei in chiral effective field theory." EPJ Web of Conferences 258 (2022): 06007. http://dx.doi.org/10.1051/epjconf/202225806007.

Full text

Abstract:

CP-violating interactions at quark level generate CP-violating nuclear interactions and currents, which could be revealed by looking at the presence of a permanent nuclear electric dipole moment. Within the framework of chiral effective field theory, we discuss the derivation of the CP-violating nuclear potential up to next-to-next-to leading order (N2LO) and the preliminary results for the charge operator up to next-to leading order (NLO). Moreover, we introduce some renormalization argument which indicates that we need to promote the short-distance operator to the leading order (LO) in order

APA, Harvard, Vancouver, ISO, and other styles

22

Leonid, I. Gretchikhin. "Chemical Bonds in Interatomic and Intermolecular Interactions." Chemistry Research Journal 3, no. 2 (2018): 1–11. https://doi.org/10.5281/zenodo.13912928.

Full text

Abstract:

Theory of covalent and ionic bonds at binary interaction of complex atoms and molecular systems has been developed<em>.</em> It has been shown that a negative potential barrier occurs in the process of electron exchange and further increases the bonding energy of interacting particles. Quantum-mechanical substantiation of the origin of built-in electric moment in complex atoms and ions has been given which makes it possible to take into account correctly the electron-dipole and dipole-dipole bonds at binary interaction. It has been demonstrated how the molecules in gaseous phase, the clusters

APA, Harvard, Vancouver, ISO, and other styles

23

Chachiyo, Teepanis, and Hathaithip Chachiyo. "Simple and Accurate Exchange Energy for Density Functional Theory." Molecules 25, no. 15 (2020): 3485. http://dx.doi.org/10.3390/molecules25153485.

Full text

Abstract:

A non-empirical exchange functional based on an interpolation between two limits of electron density, slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman from 1984 which considered the response of a free-electron gas to an external periodic potential, but further assume that the perturbing potential also induces Bragg diffraction of the Fermi electrons. The interpolation function is motivated by the exact exchange functional of a hydrogen atom. Combined with our recently proposed correlation functional, tests on 56 small molecule

APA, Harvard, Vancouver, ISO, and other styles

24

Petrosyan, D., and G. Kurizki. "Quantum computer with dipole-dipole interacting two-level systems." Quantum Information and Computation 6, no. 1 (2006): 1–15. http://dx.doi.org/10.26421/qic6.1-1.

Full text

Abstract:

A scalable, high-performance quantum processor can be implemented using near-resonant dipole-dipole interacting dopants in a transparent solid state host. In this scheme, the qubits are represented by ground and subradiant states of effective dimers formed by pairs of closely spaced two-level systems, while the two-qubit entanglement either relies on the coherent excitation exchange between the dimers or is mediated by external laser fields.

APA, Harvard, Vancouver, ISO, and other styles

25

Slavin, A. N., I. V. Rojdestvenski, and M. G. Cottam. "Theory of Brillouin light scattering from dipole‐exchange spin waves in magnetic double layers with interlayer exchange coupling." Journal of Applied Physics 75, no. 10 (1994): 6443–45. http://dx.doi.org/10.1063/1.356956.

Full text

APA, Harvard, Vancouver, ISO, and other styles

26

Feng, Peng, and Jianqiao Xie. "Light-induced coherent magnon excitation in monolayer magnetic nanodots." International Journal of Modern Physics B 29, no. 08 (2015): 1550055. http://dx.doi.org/10.1142/s0217979215500551.

Full text

Abstract:

We develop a quantum theory to deal with the coherent magnon excitation in monolayer magnetic nanodots induced by a circularly polarized light. In our theoretical model, the exchange interaction, the magnetic dipole interaction and the light-matter interaction are all taken into account and an effective dynamic equations governing the magnon excitation is derived by a continuum approximation. Our theoretical model shows that the helicity of light and the magnetic dipole interaction govern the magnon excitation and result in the occurrence of various patterns for the spin z-component distributi

APA, Harvard, Vancouver, ISO, and other styles

27

Zubov, É. E., and V. N. Krivoruchko. "Fluctuation effects in ultralow temperature easy-plane magnets with dipole interaction." Soviet Journal of Low Temperature Physics 13, no. 11 (1987): 666–70. https://doi.org/10.1063/10.0031822.

Full text

Abstract:

High-temperature expansion of free energy is obtained by taking into account the spin fluctuations for an ultralow temperature easy-plane magnet with comparable values of exchange, dipole and one-ion interactions. The dependence of the thermodynamic properties, including Curie temperature, on system parameters is analyzed. It is shown that spin fluctuations may inhibit or even completely prevent the long-range magnetic ordering predicted by the molecular field theory.

APA, Harvard, Vancouver, ISO, and other styles

28

Costa Filho, R., M. Cottam, and G. Farias. "Microscopic theory of dipole-exchange spin waves in ferromagnetic films: Linear and nonlinear processes." Physical Review B 62, no. 10 (2000): 6545–60. http://dx.doi.org/10.1103/physrevb.62.6545.

Full text

APA, Harvard, Vancouver, ISO, and other styles

29

Nguyen, Hoa T., and Michael G. Cottam. "Microscopic dipole-exchange theory for magnonic crystals: Application to ferromagnetic films with patterned surfaces." Journal of Applied Physics 111, no. 7 (2012): 07D122. http://dx.doi.org/10.1063/1.3677308.

Full text

APA, Harvard, Vancouver, ISO, and other styles

30

Cottam, M. G., and A. N. Slavin. "Theory for Brillouin light scattering from dipole-exchange surface spin waves in ferromagnetic films." IEEE Transactions on Magnetics 27, no. 6 (1991): 5489–91. http://dx.doi.org/10.1109/20.278880.

Full text

APA, Harvard, Vancouver, ISO, and other styles

31

Das, Tushar K., and Michael G. Cottam. "Theory of dipole-exchange spin waves in metallic ferromagnetic nanotubes of large aspect ratio." Journal of Applied Physics 109, no. 7 (2011): 07D323. http://dx.doi.org/10.1063/1.3554208.

Full text

APA, Harvard, Vancouver, ISO, and other styles

32

Rojdestvenski, I. V., M. G. Cottam, and A. N. Slavin. "Dipole-exchange theory for Brillouin light scattering from hybridized spin waves in ferromagnetic thin films." Physical Review B 48, no. 17 (1993): 12768–77. http://dx.doi.org/10.1103/physrevb.48.12768.

Full text

APA, Harvard, Vancouver, ISO, and other styles

33

Chen, Ming, and Carl E. Patton. "New perspective on the Green’s function dipole‐exchange spin wave theory for thin films (abstract)." Journal of Applied Physics 75, no. 10 (1994): 6084. http://dx.doi.org/10.1063/1.355465.

Full text

APA, Harvard, Vancouver, ISO, and other styles

34

Rypina, Irina I., Lawrence J. Pratt, Julie Pullen, Julia Levin, and Arnold L. Gordon. "Chaotic Advection in an Archipelago*." Journal of Physical Oceanography 40, no. 9 (2010): 1988–2006. http://dx.doi.org/10.1175/2010jpo4336.1.

Full text

Abstract:

Abstract Techniques from dynamical systems theory have been applied to study horizontal stirring of fluid in the Philippine Archipelago. The authors’ analysis is based on velocity fields produced by two high-resolution (3 and 6 km) numerical models. Particular attention is paid to identifying robust surface flow patterns and associating them with dominant Lagrangian coherent structures (LCSs). A recurrent wind-driven dipole in the lee of the coastline is considered in detail. The associated LCSs form a template for stirring, exchange, and biological transport in and around the dipole. Chaotic

APA, Harvard, Vancouver, ISO, and other styles

35

Slavin, A. N., I. V. Rojdestvenski, and M. G. Cottam. "Theory of Brillouin light scattering from spin waves in multilayers with interlayer exchange and dipole coupling." Journal of Applied Physics 76, no. 10 (1994): 6549–51. http://dx.doi.org/10.1063/1.358188.

Full text

APA, Harvard, Vancouver, ISO, and other styles

36

Belhaj, A., and S. E. Ennadifi. "On exchange-correlation energy in DFT scenarios." Pisʹma v žurnal êksperimentalʹnoj i teoretičeskoj fiziki 120, no. 3-4 (2024): 217–18. http://dx.doi.org/10.31857/s0370274x24080105.

Full text

Abstract:

Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the Ne-electron systems in terms of the electron density nσe (r) needed to obtain the ground-state energy Ee0 in Density Functional theory scenarios, we approach the exchange-correlation energy Exc [nσe(r)] by considering the interelectronic position corrections Δr↑↑,↑↓ x = |δr↑↑ − δr↑↓| and Δr eiej6≠i c = λc |r − r′|−(Ne−1)−1 corresponding to the spin and the Coulomb correlation effects, respectively, through the electron-electron potential energy. Exploiting su

APA, Harvard, Vancouver, ISO, and other styles

37

Hussain, Bushra, and Michael Cottam. "Spin Waves in Ferromagnetic Nanorings with Interfacial Dzyaloshinskii–Moriya Interactions: II. Directional Effects." Nanomaterials 14, no. 3 (2024): 286. http://dx.doi.org/10.3390/nano14030286.

Full text

Abstract:

A theory is presented to study the effect of interfacial Dzyaloshinskii–Moriya interactions (DMIs) on the static and dynamic magnetic properties in single-layered ferromagnetic nanorings. A microscopic (Hamiltonian-based) approach is used that also includes the antisymmetric DMI besides the competing symmetric (bilinear) exchange interactions, magnetic dipole–dipole interactions, and an applied magnetic field. Here, the axial vector of the DMI is taken to be in the plane of the nanoring (by contrast with earlier studies) and we explore cases where it is either parallel or perpendicular to the

APA, Harvard, Vancouver, ISO, and other styles

38

Nguyen, Duc-Trung, Tue Ngoc Nguyen, and Tien Van Pham. "Density Functional Theory Investigation of EPR Parameters for of Mn(II), Fe(II), Co(II) and Cd(II) complexes based on a tetradentate ONNO donor Schiff base ligand." Vietnam Journal of Catalysis and Adsorption 12, no. 1 (2023): 49–53. http://dx.doi.org/10.51316/jca.2023.008.

Full text

Abstract:

Characterization of a tetradentate ONNO Schiff base ligand namely (1, 1′- (pyridine-2, 3-dimethyliminomethyl) naphthalene-2, 2′-diol) and hereafter denotes as “SL″ and selected metal complexes including Mn(II), Fe(II), Co(II) and Cd(II) as a central metal was studied.In this paper, the calculation was done to determine the magnetic exchange of the studied molecules, Schiff base complexes via DFT calculations. Using the ZORA approach with the BP86 functionals and appropriate basis set def2-tzvp and Coulomb fitting, the optimized geometries were obtained with reliable accuracy and precision.The

APA, Harvard, Vancouver, ISO, and other styles

39

Oladipo, S. D., N. O. Obi-Egbedi, M. D. Adeoye, N. D. Ojo, and A. A. Badeji. "Studies on the effect of solvents on the electronic absorption spectra of 4-phenylmorpholine and 1-phenylpyrrole." Scientia Africana 22, no. 1 (2023): 243–54. http://dx.doi.org/10.4314/sa.v22i1.21.

Full text

Abstract:

The Ultraviolet-Visible (UV) spectra of 4-phenylmorpholine and 1-phenylpyrrole in different solvents have been studied. The molar absorptivities and oscillator strengths were determined. Also, quantum chemical calculations were carried out using time-dependent density functional theory with Beck-3-Lee-Yang-Parr exchange-correlation functional with a 6-31G* basis set (TDDFT/B3LYP/6- 31G*) for the optimized structures of the compounds. On the basis of this, the dipole moment, dihedral angle, oscillator strength, and singlet excited state of these compounds were determined in different solvents o

APA, Harvard, Vancouver, ISO, and other styles

40

Yermakov, Anatoly, Mikhail Uimin, Kirill Borodin, et al. "Magnetism and EPR Spectroscopy of Nanocrystalline and Amorphous TiO2: Fe upon Al Doping." Magnetochemistry 9, no. 1 (2023): 26. http://dx.doi.org/10.3390/magnetochemistry9010026.

Full text

Abstract:

This work is devoted to the study of the magnetic properties and Electron Paramagnetic Resonance (EPR) spectroscopy of TiO2:Fe nanoparticles doped with Al in different structural states. The sol-gel methods have been used to obtain the particles in both crystalline (average size from 3 to 20 nm) and X-ray amorphous states. The electron paramagnetic resonance spectra of crystalline samples TiO2:Fe doped with aluminum besides a resonance line with g-factor ~2 exhibit a small signal with a g-factor of 4.3 from Fe3+ ions with rhombohedral distortions. The fraction of Fe3+ with rhombohedral distort

APA, Harvard, Vancouver, ISO, and other styles

41

Doria, R. M., and L. S. Mendes. "Spin effects from Four Bosons EM." JOURNAL OF ADVANCES IN PHYSICS 21 (November 18, 2023): 239–73. http://dx.doi.org/10.24297/jap.v21i.9545.

Full text

Abstract:

Electromagnetism is the theory of electric charge and spin. Our study is on a spin-valued four bosons electromag- netism. An EM under the charge exchange {+, 0, −} intermediated by four bosons {AμI } ≡ {Aμ, Uμ, V ± μ } where Aμ means the usual photon, Uμ a massive photon, V ± μ charged photons. EM should express electric charge and spin together. Understand from first principles on the spin role in the electric and magnetic properties of particles. Theoretically, the spin is a space-time physical entity derived from Lorentz group. Phenomenologically, it appears as a vectorial entity inserted i

APA, Harvard, Vancouver, ISO, and other styles

42

Morales-Bayuelo, Alejandro, and Ricardo Vivas-Reyes. "Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory." Journal of Quantum Chemistry 2014 (February 19, 2014): 1–12. http://dx.doi.org/10.1155/2014/850163.

Full text

Abstract:

We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS) with the Topo-Geometrical Superposition Algorithm (TGSA) alignment method and the chemical reactivity in the density function theory (DFT) context, all calculations were carried out with Amsterdam Density Functional (ADF) code, using the gradient generalized approximation (GGA) and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the haloge

APA, Harvard, Vancouver, ISO, and other styles

43

Feng, Xibo, Alberto Otero-de-la-Roza, and Erin R. Johnson. "The effect of electronic excitation on London dispersion." Canadian Journal of Chemistry 96, no. 7 (2018): 730–37. http://dx.doi.org/10.1139/cjc-2017-0726.

Full text

Abstract:

Atomic and molecular dispersion coefficients can now be calculated routinely using density-functional theory. In this work, we present the first determination of how electronic excitation affects molecular C6 London dispersion coefficients from the exchange-hole dipole moment (XDM) dispersion model. Excited states are typically found to have larger dispersion coefficients than the corresponding ground states, due to their more diffuse electron densities. A particular focus is both intramolecular and intermolecular charge-transfer excitations, which have high absorbance intensities and are impo

APA, Harvard, Vancouver, ISO, and other styles

44

Golovach, G. P., M. A. Popov, Y. Roussigné, A. A. Stashkevich, and I. V. Zavislyak. "Analytical theory of the dipole-exchange oscillations in long ferromagnetic nanowires of elliptical cross-section in a transverse external magnetic field." Journal of Magnetism and Magnetic Materials 382 (May 2015): 252–64. http://dx.doi.org/10.1016/j.jmmm.2015.01.077.

Full text

APA, Harvard, Vancouver, ISO, and other styles

45

Klenovský, Petr, Jakub Valdhans, Lucie Krejčí, Miroslav Valtr, Petr Klapetek, and Olga Fedotova. "Interplay between multipole expansion of exchange interaction and Coulomb correlation of exciton in colloidal II–VI quantum dots." Electronic Structure 4, no. 1 (2022): 015006. http://dx.doi.org/10.1088/2516-1075/ac5b7e.

Full text

Abstract:

Abstract We study the effect of Coulomb correlation on the emission properties of the ground state exciton in zincblende CdSe/ZnS core–shell and in wurtzite ZnO quantum dots (QDs). We validate our theory model by comparing results of computed exciton energies of CdSe/ZnS QDs to photoluminescence and scanning near-field optical microscopy measurements. We use that to estimate the diameter of the QDs using a simple model based on infinitely deep quantum well and compare the results with the statistics of the atomic force microscopy scans of CdSe/ZnS dots, obtaining excellent agreement. Thereafte

APA, Harvard, Vancouver, ISO, and other styles

46

Anand, G., M. Sivasubramanian, I. Manimehan, P. Jagdish, P. Paramasivam, and R. K. Asmitha. "Molecular Docking, Electronic Properties, Quantum Chemical Analysis (PES, MEP, HOMO–LUMO, FMO, NLO) and Spectroscopic (FT–IR, FT–RAMAN, UV–Vis–NIR) Investigations of Quinoxaline." Journal of Scientific Research 17, no. 1 (2025): 151–63. https://doi.org/10.3329/jsr.v17i1.74446.

Full text

Abstract:

Vibrational and electronic analyses were conducted for quinoxaline utilizing FT-IR, FT – Raman, and UV–Vis–NIR techniques. Infrared intensities, Raman scattering data, vibrational wavenumbers, molecular geometry, and optimal structure were determined using the Density Functional Theory/ Becke's three-parameter exchange functional with the Lee-Yang-Parr correlation functional (DFT/B3LYP) method with a 6–31G** basis set. Electron localization and delocalization were examined through highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO–LUMO) analysis, while Molecular E

APA, Harvard, Vancouver, ISO, and other styles

47

Sahoo, Bijaya Kumar. "Constructing Electron-Atom Elastic Scattering Potentials Using Relativistic Coupled-Cluster Theory: A Few Case Studies." Atoms 10, no. 3 (2022): 88. http://dx.doi.org/10.3390/atoms10030088.

Full text

Abstract:

In light of the immense interest in understanding the impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we propose an approach to construct potentials using relativistic coupled-cluster (RCC) theory for the determination of electron-atom (e-A) elastic scattering cross-sections (eSCs). The net potential of an electron, scattered elastically by an atom, is conveniently expressed as the sum of the static (Vst) and exchange (Vex) potentials due to interactions of the scattered electron with the electrons of the atom and pote

APA, Harvard, Vancouver, ISO, and other styles

48

Quayle, Paul C. "Domain formation and phase transitions in the wurtzite-based heterovalent ternaries: a Landau theory analysis." Acta Crystallographica Section A Foundations and Advances 76, no. 3 (2020): 410–20. http://dx.doi.org/10.1107/s2053273320003095.

Full text

Abstract:

Characterizing the crystalline disorder properties of heterovalent ternary semiconductors continues to challenge solid-state theory. Here, a Landau theory is developed for the wurtzite-based ternary semiconductor ZnSnN2. It is shown that the symmetry properties of two nearly co-stable phases, with space groups Pmc21 and Pbn21, imply that a reconstructive phase transition is the source of crystal structure disorder via a mixture of phase domains. The site exchange defect, which consists of two adjacent antisite defects, is identified as the nucleation mechanism of the transition. A Landau poten

APA, Harvard, Vancouver, ISO, and other styles

49

Arabi, Alya A. "Evaluating dispersion forces for optimization of van der Waals complexes using a non-empirical functional." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 374, no. 2080 (2016): 20160145. http://dx.doi.org/10.1098/rsta.2016.0145.

Full text

Abstract:

Modelling dispersion interactions with traditional density functional theory (DFT) is a challenge that has been extensively addressed in the past decade. The exchange-dipole moment (XDM), among others, is a non-empirical add-on dispersion correction model in DFT. The functional PW86+PBE+XDM for exchange, correlation and dispersion, respectively, compromises an accurate functional for thermochemistry and for van der Waals (vdW) complexes at equilibrium and non-equilibrium geometries. To use this functional in optimizing vdW complexes, rather than computing single point energies, it is necessary

APA, Harvard, Vancouver, ISO, and other styles

50

Burns, Lori A., Álvaro Vázquez Mayagoitia, Bobby G. Sumpter, and C. David Sherrill. "Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals." Journal of Chemical Physics 134, no. 8 (2011): 084107. http://dx.doi.org/10.1063/1.3545971.

Full text

APA, Harvard, Vancouver, ISO, and other styles

We offer discounts on all premium plans for authors whose works are included in thematic literature selections. Contact us to get a unique promo code!