Subjects -> ENGINEERING (Total: 2677 journals)
    - CHEMICAL ENGINEERING (235 journals)
    - CIVIL ENGINEERING (237 journals)
    - ELECTRICAL ENGINEERING (176 journals)
    - ENGINEERING (1308 journals)
    - ENGINEERING MECHANICS AND MATERIALS (452 journals)
    - HYDRAULIC ENGINEERING (56 journals)
    - INDUSTRIAL ENGINEERING (98 journals)
    - MECHANICAL ENGINEERING (115 journals)

CHEMICAL ENGINEERING (235 journals)                  1 2 | Last

Showing 1 - 200 of 235 Journals sorted alphabetically
ACS Applied Nano Materials     Hybrid Journal   (Followers: 10)
ACS Applied Polymer Materials     Hybrid Journal   (Followers: 9)
ACS Engineering Au     Open Access   (Followers: 8)
ACS Environmental Au     Open Access   (Followers: 11)
ACS ES&T Engineering     Hybrid Journal   (Followers: 1)
ACS ES&T Water     Hybrid Journal  
ACS Sustainable Chemistry & Engineering     Hybrid Journal   (Followers: 10)
Acta Chemica Malaysia     Open Access  
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials     Hybrid Journal   (Followers: 6)
Acta Polymerica     Hybrid Journal   (Followers: 9)
Additives for Polymers     Full-text available via subscription   (Followers: 20)
Adhesion Adhesives & Sealants     Hybrid Journal   (Followers: 10)
Advanced Chemical Engineering Research     Open Access   (Followers: 52)
Advanced Membranes     Open Access   (Followers: 6)
Advanced Powder Technology     Hybrid Journal   (Followers: 15)
Advances in Applied Ceramics     Hybrid Journal   (Followers: 4)
Advances in Chemical Engineering     Full-text available via subscription   (Followers: 24)
Advances in Chemical Engineering and Science     Open Access   (Followers: 110)
Advances in Polymer Technology     Open Access   (Followers: 14)
Aerosol Science and Engineering     Hybrid Journal  
Aerosol Science and Technology     Hybrid Journal   (Followers: 13)
African Journal of Pure and Applied Chemistry     Open Access   (Followers: 6)
All Life     Open Access  
American Journal of Polymer Science & Engineering     Open Access   (Followers: 2)
Annual Review of Analytical Chemistry     Full-text available via subscription   (Followers: 12)
Annual Review of Chemical and Biomolecular Engineering     Full-text available via subscription   (Followers: 12)
Anti-Corrosion Methods and Materials     Hybrid Journal   (Followers: 11)
Applied Petrochemical Research     Open Access   (Followers: 2)
ASEAN Journal of Chemical Engineering     Open Access  
Asia-Pacific Journal of Chemical Engineering     Hybrid Journal   (Followers: 6)
Asian Journal of Applied Chemistry Research     Open Access   (Followers: 1)
Biochemical Engineering Journal     Hybrid Journal   (Followers: 13)
Biofuel Research Journal     Open Access   (Followers: 1)
Biomass Conversion and Biorefinery     Partially Free   (Followers: 10)
Bulletin of Chemical Reaction Engineering & Catalysis     Open Access   (Followers: 3)
Bulletin of Institute of Chemistry and Chemical Technology, Mongolian Academy of Sciences     Open Access  
Bulletin of the Chemical Society of Ethiopia     Open Access   (Followers: 1)
C&EN Global Enterprise     Full-text available via subscription  
Carbohydrate Polymers     Hybrid Journal   (Followers: 9)
Carbon Capture Science & Technology     Open Access  
Case Studies in Chemical and Environmental Engineering     Open Access  
Catalysts     Open Access   (Followers: 11)
Chem Catalysis     Hybrid Journal  
ChemBioEng Reviews     Full-text available via subscription   (Followers: 3)
ChemEngineering     Open Access  
Chemica : Jurnal Teknik Kimia     Open Access  
Chemical and Engineering News     Free   (Followers: 22)
Chemical and Materials Engineering     Open Access   (Followers: 54)
Chemical and Petroleum Engineering     Hybrid Journal   (Followers: 8)
Chemical and Process Engineering     Open Access   (Followers: 67)
Chemical and Process Engineering Research     Open Access   (Followers: 64)
Chemical Engineer, The     Partially Free  
Chemical Engineering & Technology     Hybrid Journal   (Followers: 28)
Chemical Engineering and Processing: Process Intensification     Hybrid Journal   (Followers: 15)
Chemical Engineering and Science     Open Access   (Followers: 58)
Chemical Engineering Communications     Hybrid Journal   (Followers: 14)
Chemical Engineering Education     Full-text available via subscription   (Followers: 2)
Chemical Engineering Journal     Hybrid Journal   (Followers: 71)
Chemical Engineering Journal Advances     Open Access   (Followers: 1)
Chemical Engineering Research and Design     Hybrid Journal   (Followers: 26)
Chemical Engineering Research Bulletin     Open Access   (Followers: 44)
Chemical Engineering Science     Hybrid Journal   (Followers: 28)
Chemical Geology     Hybrid Journal   (Followers: 31)
Chemical Papers     Hybrid Journal   (Followers: 4)
Chemical Reviews     Hybrid Journal   (Followers: 178)
Chemical Science International Journal     Open Access  
Chemical Society Reviews     Hybrid Journal   (Followers: 44)
Chemical Technology     Open Access   (Followers: 75)
ChemInform     Hybrid Journal   (Followers: 5)
Chemistry & Industry     Full-text available via subscription   (Followers: 6)
Chemistry Africa : A Journal of the Tunisian Chemical Society     Hybrid Journal  
Chemistry Central Journal     Open Access   (Followers: 4)
Chemistry of Materials     Hybrid Journal   (Followers: 166)
Chemometrics and Intelligent Laboratory Systems     Hybrid Journal   (Followers: 13)
Chempublish Journal     Open Access  
ChemSusChem     Hybrid Journal   (Followers: 7)
Chinese Chemical Letters     Full-text available via subscription   (Followers: 2)
Chinese Journal of Chemical Engineering     Full-text available via subscription   (Followers: 3)
Chinese Journal of Chemical Physics     Hybrid Journal   (Followers: 1)
Cleaner Chemical Engineering     Open Access   (Followers: 4)
Coke and Chemistry     Hybrid Journal   (Followers: 1)
Coloration Technology     Hybrid Journal  
Computational Biology and Chemistry     Hybrid Journal   (Followers: 13)
Computers & Chemical Engineering     Hybrid Journal   (Followers: 12)
CORROSION     Full-text available via subscription   (Followers: 20)
Corrosion Engineering, Science and Technology     Hybrid Journal   (Followers: 35)
Crystal Research and Technology     Hybrid Journal   (Followers: 7)
Current Opinion in Chemical Engineering     Open Access   (Followers: 5)
Current Research in Food Science     Open Access  
Designed Monomers and Polymers     Open Access   (Followers: 1)
Digital Chemical Engineering     Open Access  
Discover Chemical Engineering     Open Access  
Education for Chemical Engineers     Hybrid Journal   (Followers: 5)
Eksergi     Open Access  
Emerging Trends in Chemical Engineering     Full-text available via subscription   (Followers: 3)
EnergyChem     Hybrid Journal   (Followers: 1)
Equilibrium : Journal of Chemical Engineering     Open Access  
Eurasian Chemico-Technological Journal     Open Access  
European Polymer Journal     Hybrid Journal   (Followers: 42)
Fibers and Polymers     Full-text available via subscription   (Followers: 4)
Focusing on Modern Food Industry     Open Access   (Followers: 2)
Food and Environment Safety     Open Access   (Followers: 3)
Food Chemistry     Hybrid Journal   (Followers: 18)
Food Chemistry : Molecular Sciences     Open Access   (Followers: 1)
Food Chemistry : X     Open Access   (Followers: 1)
Food Frontiers     Open Access   (Followers: 1)
Frontiers in Chemical Engineering     Open Access  
Frontiers in Sensors     Open Access   (Followers: 6)
Frontiers in Sustainable Food Systems     Open Access   (Followers: 2)
Frontiers of Chemical Science and Engineering     Hybrid Journal   (Followers: 5)
Gases     Open Access   (Followers: 1)
Gels     Open Access  
Geochemistry International     Hybrid Journal   (Followers: 1)
Graphene Technology     Hybrid Journal  
Green Chemical Engineering     Open Access  
High Performance Polymers     Hybrid Journal   (Followers: 1)
Indian Chemical Engineer     Hybrid Journal   (Followers: 4)
Indian Journal of Chemical Technology (IJCT)     Open Access   (Followers: 9)
Indonesian Journal of Chemical Science     Open Access  
Industrial & Engineering Chemistry     Full-text available via subscription   (Followers: 10)
Industrial & Engineering Chemistry Research     Hybrid Journal   (Followers: 20)
Industrial Gases     Open Access  
Info Chimie Magazine     Full-text available via subscription   (Followers: 1)
International Journal of Ceramic Engineering & Science     Open Access  
International Journal of Chemical Engineering     Open Access   (Followers: 7)
International Journal of Chemical Technology     Open Access   (Followers: 7)
International Journal of Chemistry and Technology     Open Access   (Followers: 1)
International Journal of Chemoinformatics and Chemical Engineering     Full-text available via subscription   (Followers: 2)
International Journal of Food Science     Open Access   (Followers: 3)
International Journal of Industrial Chemistry     Open Access  
International Journal of Innovative Research and Scientific Studies     Open Access   (Followers: 1)
International Journal of Polymeric Materials     Hybrid Journal   (Followers: 6)
International Journal of Waste Resources     Open Access   (Followers: 5)
International Research Journal of Pure and Applied Chemistry     Open Access  
Iranian Journal of Chemistry and Chemical Engineering (IJCCE)     Open Access   (Followers: 1)
Iranian Journal of Polymer Science and Technology     Open Access   (Followers: 1)
Journal of Advanced Manufacturing and Processing     Hybrid Journal  
Journal of Aerosol Science     Hybrid Journal   (Followers: 7)
Journal of Applied Crystallography     Hybrid Journal   (Followers: 7)
Journal of Applied Electrochemistry     Hybrid Journal   (Followers: 12)
Journal of Applied Polymer Science     Hybrid Journal   (Followers: 116)
Journal of Applied Science & Process Engineering     Open Access  
Journal of Biomaterials Science, Polymer Edition     Hybrid Journal   (Followers: 9)
Journal of Biopharmaceutics Sciences     Open Access   (Followers: 4)
Journal of Chemical & Engineering Data     Hybrid Journal   (Followers: 10)
Journal of Chemical and Petroleum Engineering     Open Access   (Followers: 1)
Journal of Chemical Ecology     Hybrid Journal   (Followers: 4)
Journal of Chemical Engineering     Open Access   (Followers: 63)
Journal of Chemical Engineering and Materials Science     Open Access   (Followers: 5)
Journal of Chemical Sciences     Partially Free   (Followers: 22)
Journal of Chemical Technology & Biotechnology     Hybrid Journal   (Followers: 11)
Journal of Chemical Theory and Computation     Hybrid Journal   (Followers: 21)
Journal of CO2 Utilization     Hybrid Journal   (Followers: 1)
Journal of Coating Science and Technology     Hybrid Journal  
Journal of Coatings     Open Access   (Followers: 3)
Journal of Engineered Fibers and Fabrics     Open Access  
Journal of Engineering & Processing Management     Open Access  
Journal of Environmental Chemical Engineering     Hybrid Journal   (Followers: 5)
Journal of Food Chemistry & Nanotechnology     Open Access   (Followers: 1)
Journal of Food Measurement and Characterization     Hybrid Journal  
Journal of Food Processing & Technology     Open Access   (Followers: 1)
Journal of Fuel Chemistry and Technology     Full-text available via subscription   (Followers: 1)
Journal of Geochemical Exploration     Hybrid Journal   (Followers: 4)
Journal of Industrial and Engineering Chemistry     Hybrid Journal   (Followers: 2)
Journal of Information Display     Open Access   (Followers: 1)
Journal of Inorganic and Organometallic Polymers and Materials     Hybrid Journal   (Followers: 8)
Journal of Leather Science and Engineering     Open Access  
Journal of Materials Science and Chemical Engineering     Open Access   (Followers: 1)
Journal of Modern Chemistry & Chemical Technology     Open Access   (Followers: 2)
Journal of Non-Crystalline Solids     Hybrid Journal   (Followers: 7)
Journal of Non-Crystalline Solids : X     Open Access  
Journal of Organic Semiconductors     Open Access   (Followers: 6)
Journal of Physics and Chemistry of Solids     Hybrid Journal   (Followers: 3)
Journal of Polymer and Biopolymer Physics Chemistry     Open Access   (Followers: 7)
Journal of Polymer Research     Hybrid Journal   (Followers: 7)
Journal of Polymer Science Part C : Polymer Letters     Hybrid Journal   (Followers: 5)
Journal of Polymers     Open Access   (Followers: 7)
Journal of Polymers and the Environment     Hybrid Journal   (Followers: 1)
Journal of Powder Technology     Open Access   (Followers: 4)
Journal of Pure and Applied Chemistry Research     Open Access   (Followers: 3)
Journal of the American Chemical Society     Hybrid Journal   (Followers: 326)
Journal of The Institution of Engineers (India) : Series E     Hybrid Journal   (Followers: 2)
Journal of the Taiwan Institute of Chemical Engineers     Hybrid Journal   (Followers: 1)
Journal of the Turkish Chemical Society, Section B : Chemical Engineering     Open Access  
Journal of Water Chemistry and Technology     Hybrid Journal   (Followers: 8)
Journal on Today's Ideas - Tomorrow's Technologies     Open Access   (Followers: 1)
JSFA reports     Full-text available via subscription   (Followers: 2)
Jurnal Bahan Alam Terbarukan     Open Access  
Jurnal Inovasi Pendidikan Kimia     Open Access  
Jurnal Rekayasa Kimia & Lingkungan     Open Access  
Jurnal Teknologi Dan Industri Pangan     Open Access  
Korean Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
Kvasný Průmysl     Open Access  
Materials Advances     Open Access   (Followers: 2)
Materials Chemistry and Physics     Full-text available via subscription   (Followers: 15)
Materials Science for Energy Technologies     Open Access  
Materials Sciences and Applied Chemistry     Full-text available via subscription  
Modern Chemistry & Applications     Open Access   (Followers: 1)
Molecular Catalysis     Hybrid Journal   (Followers: 5)
Nanochemistry Research     Open Access   (Followers: 1)

        1 2 | Last

Similar Journals
Journal Cover
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Journal Prestige (SJR): 1.654
Citation Impact (citeScore): 5
Number of Followers: 6  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 2052-5206 - ISSN (Online) 1600-5740
Published by IUCr Homepage  [10 journals]
  • Structure correlation and dynamics in crystals – a tribute to
           Hans-Beat Bürgi

    • Free pre-print version: Loading...

      Authors: Grabowsky; S., Spackman, M.A.
      Pages: 281 - 282
      Keywords: structure correlation; dynamics in crystals; disorder
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-31
      DOI: 10.1107/S2052520622005248
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Crystal structures

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      Authors: Bürgi; H.-B.
      Pages: 283 - 289
      Abstract: A personal view is offered on various solved and open problems related to crystal structures: the present state of reconstructing the crystal electron density from X-ray diffraction data; characterization of atomic and molecular motion from a combination of atomic displacement parameters and quantum chemical calculations; Bragg diffraction and diffuse scattering: twins, but different; models of real (as opposed to ideal) crystal structures from diffuse scattering; exploiting unexplored neighbourhoods of crystallography to mathematics, physics and chemistry.
      Keywords: crystal electron density; motion in crystals; diffuse scattering
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-11
      DOI: 10.1107/S205252062200292X
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Rearrangements in the multiverse

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      Authors: Hoffmann; R.
      Pages: 290 - 291
      Abstract: A brief and personal history of the binding interactions between Hans-Beat Bürgi and Roald Hoffmann is given, and a potential rearrangement of their molecules is considered.
      Keywords: our teachers; frontier molecular orbital theory; structure and reactions; multiple worlds
      Citation: urn:issn:2052-5206
      PubDate: 2022-02-18
      DOI: 10.1107/S2052520622000592
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Collaboration with Hans-Beat Bürgi: crystallography at Bern and
           Lausanne

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      Authors: Schwarzenbach; D.
      Pages: 292 - 294
      Abstract: A personal recollection of scientific developments by Hans-Beat Bürgi and fellow crystallographers in Switzerland is given.
      Keywords: biography; memories
      Citation: urn:issn:2052-5206
      PubDate: 2022-02-21
      DOI: 10.1107/S2052520622000646
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Hans-Beat Bürgi in Strasbourg – the story of an encounter

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      Authors: Lehn; J.-M.
      Pages: 295 - 297
      Keywords: Hans-Beat Bürgi; Strasbourg; memories
      Citation: urn:issn:2052-5206
      PubDate: 2022-04-01
      DOI: 10.1107/S2052520622002372
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Remarks on X-ray constrained/restrained wavefunction fitting

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      Authors: Bürgi; H.-B., Genoni, A.
      Pages: 298 - 304
      Abstract: X-ray constrained/restrained wavefunctions (XCWs/XRWs) result from a combination of theory and experiment and are therefore affected by experimental errors and model uncertainties. The present XCW/XRW procedure does not take this into account, thus limiting the meaning and significance of the obtained wavefunctions.
      Keywords: Experimental wavefunction; X-ray constrained wavefunction; X-ray restrained wavefunction
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-24
      DOI: 10.1107/S2052520622004164
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Bone hierarchical structure: spatial variation across length scales

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      Authors: Wittig; N.K., Birkedal, H.
      Pages: 305 - 311
      Abstract: Bone is a complex hierarchical biomineralized material, which is special amongst biominerals because it is replete with cells, namely, osteocytes. While bone has been scrutinized for centuries, many questions remain open and new research hints that the ultrastructure of bone, encompassing both the bone matrix itself and the embedded cell network, is much more heterogeneous than hitherto realized. A number of these new findings have been made thanks to the enormous developments in X-ray imaging that have occurred in recent decades, and there is promise that they will also allow many of the remaining open questions to be addressed. X-ray absorption or phase imaging affords high three-dimensional (3D) resolution and allows traversing the length scales of bone all the way down to the fine details of the lacuno-canalicular network housing the osteocytes. Multimodal X-ray imaging provides combined information covering both the length scales defined by the size of the measured volume and tomographic resolution, as well as those probed by the signal that is measured. In X-ray diffraction computed tomography (XRD-CT), for example, diffraction signals can be reconstructed tomographically, which offers detailed information about the spatial variations in the crystallographic properties of the bone biomineral. Orientational information can be obtained by tensor tomography. The combination of both small-angle X-ray scattering (SAXS) and wide-angle X-ray scattering (WAXS) tensor tomography gives information on the orientation of bone nanostructure and crystals, respectively. These new technical developments promise that great strides towards understanding bone structure can be expected in the near future. In this review, recent findings that have resulted from X-ray imaging are highlighted and speculation is given on what can be expected to follow.
      Keywords: bone; biomineralization; hierarchical material; X-ray imaging
      Citation: urn:issn:2052-5206
      PubDate: 2022-03-31
      DOI: 10.1107/S2052520622001524
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and
           review

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      Authors: Davidson; M.L., Grabowsky, S., Jayatilaka, D.
      Pages: 312 - 332
      Abstract: The X-ray constrained wavefunction (XCW) procedure for obtaining an experimentally reconstructed wavefunction from X-ray diffraction data is reviewed. The two-center probability distribution model used to perform nuclear-position averaging in the original paper [Grimwood & Jayatilaka (2001). Acta Cryst. A57, 87–100] is carefully distinguished from the newer one-center probability distribution model. In the one-center model, Hirshfeld atoms are used, and the Hirshfeld atom based X-ray constrained wavefunction (HA-XCW) procedure is described for the first time, as well as its efficient implementation. In this context, the definition of the related X-ray wavefunction refinement (XWR) method is refined. The key halting problem for the XCW method – the procedure by which one determines when overfitting has occurred – is named and work on it reviewed.
      Keywords: X-ray constrained wavefunction; Hirshfeld atom; halting problem; X-ray wavefunction refinement
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-31
      DOI: 10.1107/S2052520622004097
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Dynamic simulation of orientational disorder in organic crystals: methyl
           groups, trifluoromethyl groups and whole molecules

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      Authors: Gavezzotti; A.
      Pages: 333 - 343
      Abstract: Large amplitude librations of atomic groups or of entire molecules in their crystals are simulated using optimized intermolecular potentials and crystal structures deposited in the Cambridge Structural Database. The analysis proceeds by a simple static model in which reorientations take place in a fixed environment, or by Monte Carlo (MC) simulation of equilibria dotted by rotational defects, or eventually by full Molecular Dynamics (MD). The simplest approach provides a valuable qualitative preview, but MC and MD are becoming easily accessible to the general solid-state chemist thanks to the facilities of the newly developed Milano Chemistry Molecular Simulation (MiCMoS) platform. Their combined results offer a wealth of information on the behaviour of phenyl–methyl and phenyl–trifluoromethyl groups, almost invariably affected by rotational flipping, whose nature and consequences are discussed with respect to disorder modelling in the refinement of X-ray structures. Whole-body reorientation takes place in flat molecules, benzene being the well-known prototype, but also in a very large molecule like coronene. Molecular dynamics of rotations in the cyclohexa-1,4-diene crystal offer a spectacular picture of the energetic profiles with jumping times. The dynamic oscillations described here are seldom considered in the formulation of crystal `bonds' or of `synthon' stability.
      Keywords: organic crystals; rotational barriers; Monte Carlo simulation; molecular dynamics simulation; plastic crystals
      Citation: urn:issn:2052-5206
      PubDate: 2022-02-18
      DOI: 10.1107/S2052520621012191
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Obtaining diffuse scattering patterns from computer simulations – a
           retrospective

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      Authors: Welberry; T.R.
      Pages: 344 - 355
      Abstract: The paper describes how the calculation of diffuse scattering from atomistic model crystals has developed over the last approximately 50 years. Not only has the quality of observed diffuse X-ray scattering data improved immensely with the advent of electronic area detectors and synchrotron radiation but the enormous increase in computer power has enabled patterns, of comparable quality to the observations, to be calculated from a Monte Carlo model.
      Keywords: disorder; diffuse scattering; molecular crystals; computer simulation; Fourier transforms
      Citation: urn:issn:2052-5206
      PubDate: 2022-02-18
      DOI: 10.1107/S2052520621012865
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Mesocrystalline structure and mechanical properties of biogenic calcite
           from sea urchin spine

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      Authors: Cölfen; H., Bürgi, H.-B., Chernyshov, D., Stekiel, M., Chumakova, A., Bosak, A., Wehinger, B., Winkler, B.
      Pages: 356 - 358
      Abstract: Using X-ray scattering, we measured detailed maps of the diffuse scattering intensity distribution and a number of phonon dispersion branches for a single crystal of inorganically formed natural calcite and for high-quality mesocrystals of biogenic calcite from a Mediterranean sea urchin spine. A comparison shows that the known differences in the mechanical properties between the `strong' biogenic and `brittle' abiotic material should be attributed to the mesoscopic architecture of the crystal rather than to a modification of the calcite crystal structure. The data are rationalized by comparing them to the results of ab initio model calculations of lattice dynamics. For the mesocrystal, they are augmented by the evaluation of the faceting of the constituent nanocrystals.
      Keywords: biogenic calcite; X-ray diffuse scattering; inelastic X-ray scattering; mechanical properties
      Citation: urn:issn:2052-5206
      PubDate: 2022-02-18
      DOI: 10.1107/S2052520622000634
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Temperature-dependent crystal structure investigation of 4f hybridized
           thermoelectric clathrate Ba8–xCexAuySi46–y

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      Authors: Sandemann; J., Reardon, H., Brummerstedt Iversen, B.
      Pages: 359 - 368
      Abstract: Thermoelectric materials allow for conversion of waste heat into electrical energy, and they represent a green solution for improving our energy efficiency. Inclusion of 4f electrons near the Fermi level may boost the Seebeck coefficient, which is essential for high thermoelectric performance. In this study, Ce was successfully substituted for Ba on the guest atom sites in the type-I clathrate Ba8–xCexAuySi46–y and the material was characterized using high-resolution synchrotron powder X-ray diffraction data measured from 100 K to 1000 K to investigate potential structural implications of the inclusion of a 4f element. The thermal expansion and bonding of the host structure are not affected by the presence of Ce, as seen from the linear coefficient of unit-cell thermal expansion of 7.30 (8) × 10−6 K−1 and the average host Debye temperature of 404 (7) K determined from the multi-temperature atomic displacement parameters, both of which are similar to values obtained for pure Ba8AuySi46–y. The anisotropic atomic displacement parameters on the guest atom site in the large clathrate cage populated by Ba surprisingly reveals isotropic behavior, which is different from all other clathrates reported in literature, and thus represents a unique host–guest bonding situation.
      Keywords: thermoelectrics; synchrotron powder diffraction; atomic displacement parameters; Debye and Einstein temperatures; clathrates
      Citation: urn:issn:2052-5206
      PubDate: 2022-02-22
      DOI: 10.1107/S205252062101310X
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Metastable disordered phase in flash-frozen Prussian Blue analogues

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      Authors: Kholina; Y., Dössegger, J., Weber, M.C., Simonov, A.
      Pages: 369 - 375
      Abstract: A new metastable phase in flash-frozen disordered Prussian blue analogues is reported. The phase is characterised by the appearance of diffuse scattering clouds and the reduction of the local structure symmetry: from cubic to a tetragonal or lower space group. The phase transition is characterised by the translational modulation of the structure and is likely caused by the freezing of the water confined in the pores of the structure.
      Keywords: diffuse scattering; Prussian blue analogues; metastable phase transition; IR spectroscopy
      Citation: urn:issn:2052-5206
      PubDate: 2022-03-31
      DOI: 10.1107/S2052520622001275
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Low-frequency lattice vibrations from atomic displacement parameters of
           α-FOX-7, a high energy density material

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      Authors: Aree; T., McMonagle, C.J, Michalchuk, A.A.L., Chernyshov, D.
      Pages: 376 - 384
      Abstract: Highly anharmonic thermal vibrations may serve as a source of structural instabilities resulting in phase transitions, chemical reactions and even the mechanical disintegration of a material. Ab initio calculations model thermal motion within a harmonic or sometimes quasi-harmonic approximation and must be complimented by experimental data on temperature-dependent vibrational frequencies. Here multi-temperature atomic displacement parameters (ADPs), derived from a single-crystal synchrotron diffraction experiment, are used to characterize low-frequency lattice vibrations in the α-FOX-7 layered structure. It is shown that despite the limited quality of the data, the extracted frequencies are reasonably close to those derived from inelastic scattering, Raman measurements and density functional theory (DFT) calculations. Vibrational anharmonicity is parameterized by the Grüneisen parameters, which are found to be very different for in-layer and out-of-layer vibrations.
      Keywords: α-FOX-7; anisotropic atomic displacement parameters; ADPs; normal mode analysis; crystal dynamics
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-11
      DOI: 10.1107/S2052520622002700
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Interplay of thermal diffuse scattering and correlated compositional
           disorder in KCl1–xBrx

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      Authors: Schmidt; E.M., Thomas, S., Bulled, J.M., Minelli, A., Goodwin, A.L.
      Pages: 385 - 391
      Abstract: Single-crystal X-ray diffuse scattering measurements are reported of the compositional series KCl1–xBrx, a model system for the broader family of disordered rocksalts. Using a combination of Monte Carlo simulations and lattice dynamical calculations, we show that the observed diffuse scattering is well described in terms of (i) non-statistical anion distributions, (ii) local lattice relaxations accompanying Cl/Br substitution, and (iii) the contribution from low-energy phonons. It is found that a tendency for compositional domain formation broadens the thermal diffuse scattering by splitting and softening the acoustic phonon branches. This effect, which is strongest for intermediate compositions, is seen in both experiment and calculation alike. These results establish a link between local compositional order and unconventional lattice dynamics in this system, and reinforce emerging design principles of exploiting compositional fluctuations to tailor physical properties, such as thermal conductivity, that depend on phonon broadening.
      Keywords: disordered rocksalts; diffuse scattering; lattice dynamics
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-11
      DOI: 10.1107/S2052520622003560
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Preliminary observations of the interplay of radiation damage with spin
           crossover

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      Authors: Chernyshov; D., Dyadkin, V., Törnroos, K.W.
      Pages: 392 - 396
      Abstract: Intense synchrotron radiation makes time-resolved structural experiments with increasingly finer time sampling possible. On the other hand, radiation heating, radiation-induced volume change and structural disorder become more frequent. Temperature, volume change and disorder are known to be coupled with equilibrium in molecular spin complexes, balancing between two or more spin state configurations. Combining single-crystal diffraction and synchrotron radiation it is illustrated how the radiation damage and associated effects can affect the spin crossover process and may serve as yet another tool to further manipulate the spin crossover properties.
      Keywords: radiation damage; synchrotron radiation; spin crossover compound
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-28
      DOI: 10.1107/S205252062200467X
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • X-ray constrained wavefunctions based on Hirshfeld atoms. II.
           Reproducibility of electron densities in crystals of α-oxalic acid
           dihydrate

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      Authors: Davidson; M.L., Grabowsky, S., Jayatilaka, D.
      Pages: 397 - 415
      Abstract: The Hirshfeld atom-based X-ray constrained wavefunction fitting (HA-XCW) procedure is tested for its reproducibility, and the information content of the fitted wavefunction is critically assessed. Fourteen different α-oxalic acid dihydrate data sets are used for this purpose, and the first joint fitting to 12 of these data sets is reported. There are systematic features in the electron density obtained from all data sets which agree with higher level benchmark calculations, but there are also many other strong systematic features which disagree with the reference calculations, most notably those associated with the electron density near the nuclei. To enhance reproducibility, three new protocols are described and tested to address the halting problem of XCW fitting, namely: an empirical power-function method, which is useful for estimating the accuracy of the structure factor uncertainties; an asymptotic extrapolation method based on ideas from density functional theory; and a `conservative method' whereby the smallest value of the regularization parameter is chosen from a series of data sets, or subsets.
      Keywords: X-ray constrained wavefunction; Hirshfeld atom; halting problem; X-ray wavefunction refinement; α-oxalic acid dihydrate
      Citation: urn:issn:2052-5206
      PubDate: 2022-05-31
      DOI: 10.1107/S2052520622004103
      Issue No: Vol. 78, No. 3|1 (2022)
       
  • Dynamics and disorder: on the stability of pyrazinamide polymorphs

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      Authors: Hoser; A.A., Rekis, T., Madsen, A.Ø.
      Pages: 416 - 424
      Abstract: This article focuses on the structure and relative stability of four pyrazinamide polymorphs. New single crystal X-ray diffraction data collected for all forms at 10 K and 122 K are presented. By combining periodic ab initio DFT calculations with normal-mode refinement against X-ray diffraction data, both enthalpic and entropic contributions to the free energy of all polymorphs are calculated. On the basis of the estimated free energies, the stability order of the polymorphs as a function of temperature and the corresponding solid state phase transition temperatures are anticipated. It can be concluded that the α and γ forms have higher vibrational entropy than that of the β and δ forms and therefore they are significantly more stabilized at higher temperatures. Due to the entropy which arises from the disorder in γ form, it overcomes form α and is the most stable form at temperatures above ∼500 K. Our findings are in qualitative agreement with the experimental calorimetry results.
      Keywords: polymorphism; enantiotropism; normal-mode refinement; periodic density functional theory; quantum crystallography
      Citation: urn:issn:2052-5206
      PubDate: 2022-06-01
      DOI: 10.1107/S2052520622004577
      Issue No: Vol. 78, No. 3|1 (2022)
       
 
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