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Accurate crystal structures and chemical properties from NoSpherA2
TLDR
A robust and fast system where modern chemical structure models replace the old assumptions, leading to correct structures from the model refinement against standard in-house diffraction data using no more than widely available software and desktop computing power is devised.
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Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling.
TLDR
The possibility of obtaining experimental charge density at high pressure has recently been demonstrated and the necessities and pitfalls of this new challenge, focusing on the species syn-1,6:8,13-biscarbonyl[14]annulene are reported on.
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Mechanisms of Differential Allosteric Modulation in Homologous Proteins: Insights from the Analysis of Internal Dynamics and Energetics of PDZ Domains.
TLDR
This work addresses the problem of how the molecular signal encoded by a ligand is differentially transmitted through the structures of two homologous PDZ proteins: PDZ2, which responds to binding with structural and dynamical changes in regions distal from the ligand site, and PDZ3, which is characterized by less-intense dynamical variations.
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A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method.
  • A. Genoni
  • Chemistry
    Acta crystallographica. Section A, Foundations…
  • 1 July 2017
TLDR
A first-prototype multi-determinant XCW technique is proposed, which assumes that the desired XCW is written as a valence-bond-like expansion in terms of pre-determined single Slater determinants constructed with extremely localized molecular orbitals.
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Post-Hartree-Fock methods for Hirshfeld atom refinement: are they necessary? Investigation of a strongly hydrogen-bonded molecular crystal
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Extracting Extremely Localized Molecular Orbitals from X-ray Diffraction Data
The accurate determination of electron densities in crystals from high-resolution X-ray diffraction data has become more and more important over the years. The existing techniques to accomplish this…
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Quantum Crystallography: Current Developments and Future Perspectives.
TLDR
An overview over current research that is related to a broader notion of QCr is given, and options how QCr can evolve to become a complete and independent domain of natural sciences are discussed.
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What Is Quantum Crystallography
HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and…
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Libraries of Extremely Localized Molecular Orbitals. 1. Model Molecules Approximation and Molecular Orbitals Transferability.
TLDR
The obtained results confirm the reliable transferability of the ELMOs and show that electron densities obtained from the transfer of extremely localized molecular orbitals are very close to the corresponding Hartree-Fock ones.
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Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability.
TLDR
The obtained results indicate that all the considered reconstruction methods give completely reasonable and similar charge densities, and, consequently, the new ELMOs libraries will probably represent new useful tools not only for refining crystal structures but also for computing approximate electronic properties of very large molecules.
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