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Updated: May 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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优化阴离子-π力场用于分子动力学研究,研究合有机硫聚合物的竞争性溶解,用于硫电池

Diptesh Gayen1, Yannik Schütze2, Sébastien Groh1

  • 1Applied Theoretical Physics - Computational Physics, Physikalisches Institut, Albert-Ludwigs-Universität Freiburg, 79104 Freiburg, Germany. joachim.dzubiella@physik.uni-freiburg.de.

Physical chemistry chemical physics : PCCP
|February 27, 2025
PubMed
概括

优化的力场参数通过准确地捕捉 π 结合聚合物中的关键阴离子-π 相互作用来改善硫电池的模拟,增强 Li+ 离子扩散和储存,用于下一代能源设备.

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid08:54

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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Molecular Shape and Polarity

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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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