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Forthcoming article in Acta Crystallographica Section A Foundations and Advances



Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination



 



A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital–valence bond method
In this study, a first-prototype multi-determinant X-ray constrained wavefunction approach is proposed. The new X-ray constrained wavefunction is written as a linear combination of pre-determined single Slater determinants constructed with extremely localized molecular orbitals. By exploiting experimental structure factors, the novel method enables one to extract resonance structure weights for molecules having a multi-reference character.



Thermoelectric Transport Properties in Magnetically Ordered Crystals
The forms of the tensors describing thermoelectric transport properties in magnetically ordered crystals are given for the 122 space-time point groups up to second order in an applied magnetic field.