Quantum crystallography† †Dedicated to Prof. Louis J. Massa on the occasion of his 75th birthday and to Prof. Dylan Jayatilaka on the occasion of his 50th birthday in recognition of their pioneering contributions to the field of X-ray quantum crystallography.
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DOI: 10.1039/c6sc05504d
Abstract: Quantum crystallography combines quantum chemistry and experimental diffraction or scattering to provide both enhanced wavefunctions and charge densities. read more here.
Keywords: prof; quantum; quantum crystallography; birthday ... See more keywords
Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography
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DOI: 10.1039/d5sc04450b
Abstract: Despite being a ubiquitous functional group with biological significance, thiols remain underexplored for their ability to form intermolecular interactions – especially in the solid state. This knowledge gap is largely due to the inadequacy of… read more here.
Keywords: hydrogen; quantum crystallography; thiol hydrogen; hydrogen bonds ... See more keywords
Quantum crystallography of Rydberg-dressed Bose gases on a square lattice
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DOI: 10.1103/physreva.95.013631
Abstract: We numerically investigate the quantum crystallographic phases of a Rydberg-dressed Bose gas loaded on a square lattice by using the mean-field Gross--Pitaevskii model. For a relatively weak lattice confinement, the phases of ground state undergo… read more here.
Keywords: bose gases; quantum crystallography; dressed bose; crystallography rydberg ... See more keywords
Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography
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DOI: 10.1107/s2052252525001721
Abstract: The development of quantum crystallography depends on the availability of reliable theoretical electron densities. This work demonstrates a non-negligible code dependence of these densities and warns against their blind use. read more here.
Keywords: code dependence; electron densities; quantum crystallography;
Focus on Quantum Crystallography
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DOI: 10.1107/s2052252525008759
Abstract: This editorial introduces the ‘Focus on Quantum Crystallography’ collection, coinciding with the centenary of quantum mechanics and highlighting the convergence of crystallography and quantum theory. It outlines recent advances and applications of quantum crystallography in… read more here.
Keywords: focus quantum; chemistry; crystallography; quantum crystallography ... See more keywords
Current developments and trends in quantum crystallography
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DOI: 10.1107/s2052520624003421
Abstract: Recent methodological developments and their applications in quantum crystallography are reviewed, with an eye towards near-future advancements in this research field. read more here.
Keywords: trends quantum; current developments; developments trends; quantum crystallography ... See more keywords
Crystal Engineering of Hydrogen Bonding for Direct Air Capture of CO2: A Quantum Crystallography Perspective
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DOI: 10.3390/cryst14010077
Abstract: Rising atmospheric CO2 levels demand efficient and sustainable carbon capture solutions. Direct air capture (DAC) via crystallizing hydrogen-bonded frameworks such as carbonate salts has emerged as a promising approach. This review explores the potential of… read more here.
Keywords: co2; hydrogen bonding; hydrogen; capture ... See more keywords