Ferromagnetic Dinuclear Mixed-Valence Mn(II)/Mn(III) Complexes: Building Blocks for the Higher Nuclearity Complexes. Structure, Magnetic Properties, and Density Functional Theory Calculations

2013 ◽  
Vol 52 (4) ◽  
pp. 2228-2241 ◽  
Author(s):  
Mikko M. Hänninen ◽  
Juha Välivaara ◽  
Antonio J. Mota ◽  
Enrique Colacio ◽  
Francesc Lloret ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Mixed Valence ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Functional Theory

scholarly journals Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine

2020 ◽  
Vol 22 (30) ◽  
pp. 17275-17290
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Functional Theory ◽  
Fragment Ions ◽  
Sequential Loss ◽  
Spectroscopic Identification

The structure of the predominant fragments of the fundamental pyrimidine cation arising from sequential loss of HCN are identified by infrared spectroscopy of tagged ions and dispersion-corrected density functional theory calculations.

scholarly journals Microhydration of protonated biomolecular building blocks: protonated pyrimidine

2020 ◽  
Vol 22 (23) ◽  
pp. 13092-13107
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Protonation Site ◽  
Functional Theory

The protonation site and evolution of the hydration network in microsolvated protonated pyrimidine clusters, H+Pym–(H2O)n with n = 1–4, has been explored by infrared spectroscopy and density functional theory calculations.

scholarly journals Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

2019 ◽  
Vol 33 (5) ◽  
pp. 1507-1512 ◽  
Author(s):  
A. Azouaoui ◽  
M. El Haoua ◽  
S. Salmi ◽  
A. El Grini ◽  
N. Benzakour ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Critical Temperatures ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

scholarly journals Physicochemical Insight into Coordination Systems Obtained from Copper(II) Bromoacetate and 1,10-Phenanthroline

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5324
Author(s):  
Ewelina Krejner ◽  
Tomasz Sierański ◽  
Marcin Świątkowski ◽  
Marta Bogdan ◽  
Rafał Kruszyński
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Radiation Absorption ◽  
Ir Absorption ◽  
Bromoacetic Acid ◽  
Functional Theory ◽  
Hirshfeld Analysis ◽  
Coordination Systems

Two different coordination compounds of copper were synthesized from the same building blocks (1,10-phenanthroline, bromoacetate anions, and copper cations). The synthesis parameters were carefully designed and evaluated to allow the change of the resulting compounds molecular structure, i.e., formation of mononuclear (bromoacetato-O,O’)(bromoacetato-O)aqua(1,10-phenanthroline-N,N’)copper(II) and dinuclear (μ-bromido-1:2κ2)bis(μ-bromoacetato-1κO,2κO’)bis(1,10-phenanthroline-N,N’)dicopper(II) bromoacetate bromoacetic acid solvate. The crystal, molecular and supramolecular structures of the studied compounds were determined and evaluated in Hirshfeld analysis. The UV-Vis-IR absorption and thermal properties were studied and discussed. For the explicit determination of the influence of compounds structure on radiation absorption in UV-Vis range, density functional theory and time-dependent density functional theory calculations were performed.

Magnetic Properties of YBa2Cu3O6 Studied by Density Functional Theory Calculations

2019 ◽  
Vol 966 ◽  
pp. 257-262 ◽  
Author(s):  
Irwan Ramli ◽  
S.S Mohd-Tajudin ◽  
Muhammad Redo Ramadhan ◽  
Dita Puspita Sari ◽  
Shukri Sulaiman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Strong Dependence ◽  
Density Functional Theory Calculations ◽  
Internal Field ◽  
Experimental Result ◽  
Functional Theory ◽  
Calculation Technique ◽  
U Value

We present the results of investigations on the muon sitesin YBa2Cu3O6(YBCO6) by using the density functional theory (DFT) calculation technique in order to achieve a deeper understanding of its magnetic properties. We included the Hubbard parameter, U, among electrons in our DFT calculations in order to simulate realistic electronic and magnetic state in YBCO6. We found that the U value does not affect the muon sites in YBCO6but the related internal field has strong dependence on U value. In this study, we tried to optimize the value of Ucomparing with the experimental result.

An atomically thin layer of Ru/MoS2heterostructure: structural, electronic, and magnetic properties

2016 ◽  
Vol 18 (47) ◽  
pp. 32528-32533 ◽  
Author(s):  
Chenghuan Jiang ◽  
Rongqing Zhou ◽  
Zhaohui Peng ◽  
Jinfu Zhu ◽  
Qian Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Magnetic Anisotropy ◽  
Thin Layer ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ferromagnetic State ◽  
Electrical Field ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

A stable 2D Ru/MoS2layer with magnetic anisotropy and an electrical field tuned ferromagnetic state is proposed based on density functional theory calculations.

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