Electronic and Magnetic Properties of Ferrous Iron in a True Square‐Planar Molecular Environment
Chemistry – A European Journal, EarlyView.Spin Hamiltonian parameters of an iron(II) phthalocyanine are obtained by pNMR, THz‐EPR, and quantum chemical calculations. Large zero field splitting and the peculiar g‐tensor pattern originate from mixing of the 3A2g ground state with two 3Eg‐excited states of almost the same energy. This forms the basis for correlations between magnetism, structure,
Tim Marcel Diederich +11 more
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Constructing Hamiltonian quantum theories from path integrals in a diffeomorphism-invariant context [PDF]
, 2000 Abhay Ashtekar +3 more
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Hamiltonian paths on the Sierpinski gasket
, 2009 We derive exactly the number of Hamiltonian paths H(n) on the two dimensional Sierpinski gasket SG(n) at stage $n$, whose asymptotic behavior is given by $\frac{\sqrt{3}(2\sqrt{3})^{3^{n-1}}}{3} \times (\frac{5^2 \times 7^2 \times 17^2}{2^{12} \times 3^5 \times 13})(16)^n$.
Chang, Shu-Chiuan, Chen, Lung-Chi
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ChemPhysChem, Accepted Article.Atomically dispersed Fe‐N‐C catalysts with high oxygen reduction reaction (ORR) activity have attracted great attention since the last decade. Due to its comparable ORR activity and low material cost, it is a promising platinum‐group metal (PGM) free catalyst that can replace the commercialized Pt/C materials; furthermore, it can facilitate the ...
Jiayi Xu +3 more
wiley +1 more source
Hofer–Zehnder capacity and length minimizing Hamiltonian paths [PDF]
, 2001 Dusa McDuff, Jennifer Slimowitz
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Vibrational Partition Functions from Bond Order and Populations Relationships
ChemPhysChem, EarlyView.A new computational model is presented that predicts vibrational partition functions using bond orders and populations relationships (QBOP). This model demonstrates that thermochemical energy contributions can be reasonably approximated based on well‐conditioned orbital populations without the need for a costly Hessian calculation.
Barbaro Zulueta, John A. Keith
wiley +1 more source
On the Density–Density Correlations of the Non‐Interacting Finite Temperature Electron Gas
Contributions to Plasma Physics, EarlyView.ABSTRACT The density–density correlations of the non‐interacting finite temperature electron gas are discussed in detail. Starting from the ideal linear density response function and utilizing general relations from linear response theory, known and novel expressions are derived for the pair correlation function, static structure factor, dynamic ...
Panagiotis Tolias +2 more
wiley +1 more source
PATH INTEGRAL FOR SEPARABLE HAMILTONIANS OF LIOUVILLE-TYPE [PDF]
, 2001 Kazuo Fujikawa
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Electrical Conductivities and Low Frequency Opacities in the Warm Dense Matter Regime
Contributions to Plasma Physics, EarlyView.ABSTRACT In this article, we examine different approaches for calculating low frequency opacities in the warm dense matter regime. The relevance of the average‐atom approximation and of different models for calculating opacities, such as the Ziman or Ziman–Evans models is discussed and the results compared to ab initio simulations.
Mikael Tacu +3 more
wiley +1 more source
Magnetic ordering and its influence on X‐ray spectroscopies
Major Reference Works, Page 163-168., 2023 International Tables for Crystallography is the definitive resource and reference work for crystallography and structural science.
Each of the eight volumes in the series contains articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the ...
Gerrit van der Laan +3 more
wiley +2 more sources