Quantum-mechanical oxidation states of metal ions in the solid-state binary sulfides

2020 ◽  
Vol 186 ◽  
pp. 597-608 ◽  
Author(s):  
Bingyun Ao
Keyword(s):  
Solid State ◽  
Metal Ions ◽  
Oxidation States ◽  
Quantum Mechanical

scholarly journals The Non-Relativistic Many-Body Quantum-Mechanical Hamiltonian with Diamagnetic Current-Current Interaction

2021 ◽  
Author(s):  
Ladislaus Alexander Bányai
Keyword(s):  
Solid State ◽  
Analogous Result ◽  
Charged Particles ◽  
Coulomb Gauge ◽  
Quantum Mechanical ◽  
Photon Propagator ◽  
Coulomb Interactions ◽  
Many Body ◽  
Transverse Current ◽  
Current Interaction

AbstractWe extend the standard solid-state quantum mechanical Hamiltonian containing only Coulomb interactions between the charged particles by inclusion of the (transverse) current-current diamagnetic interaction starting from the non-relativistic QED restricted to the states without photons and neglecting the retardation in the photon propagator. This derivation is supplemented with a derivation of an analogous result along the non-rigorous old classical Darwin-Landau-Lifshitz argumentation within the physical Coulomb gauge.

The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study

2016 ◽  
Vol 18 (32) ◽  
pp. 22254-22265 ◽  
Author(s):  
Manuel Hitzenberger ◽  
Thomas S. Hofer
Keyword(s):  
Metal Ions ◽  
Sonic Hedgehog ◽  
Binding Sites ◽  
Metal Ion ◽  
Surface Composition ◽  
Quantum Mechanical ◽  
Ion Binding ◽  
Metal Ion Binding ◽  
Structural Impact

The interaction of metal ions with Shh binding-sites and their structural impact are assessed via classical and quantum mechanical simulations.

scholarly journals Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

2018 ◽  
Vol 25 (3) ◽  
pp. 899-905 ◽  
Author(s):  
Patric Zimmermann ◽  
Robert J. Green ◽  
Maurits W. Haverkort ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Quantum Mechanical ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations

2008 ◽  
Vol 112 (46) ◽  
pp. 11914-11920 ◽  
Author(s):  
H. Abou-Rachid ◽  
Y. Song ◽  
A. Hu ◽  
S. Dudiy ◽  
S. V. Zybin ◽  
...  
Keyword(s):  
Solid State ◽  
Heats Of Formation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Lower Oxidation States of f Elements: III. Properties of Low-Valence Lanthanide and Actinide Compounds in the Solid State and in Various Solvents

2005 ◽  
Vol 47 (5) ◽  
pp. 423-439 ◽  
Author(s):  
N. B. Mikheev ◽  
S. A. Kulyukhin ◽  
A. N. Kamenskaya ◽  
N. A. Konovalova ◽  
I. A. Rumer
Keyword(s):  
Solid State ◽  
Oxidation States ◽  
Lower Oxidation
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