advances

The Advances section of Acta Crystallographica Section A offers rapid publication of articles that describe original research of high potential impact and broad interest. Advances articles are often highlighted by an accompanying scientific commentary article and may feature in a news item.

Advances articles

Research paper: Symmetries and symmetry-generated averages of elastic constants up to the sixth order of nonlinearity for all crystal classes, isotropy and transverse isotropy. R. S. Telyatnik (2024). Acta Cryst. A80, https://doi.org/10.1107/S2053273324007666.

Research paper: Understanding extended homometry based on complementary crystallographic orbit sets. Z. Zhang, Y. Shen & J. Sun (2024). Acta Cryst. A80, https://doi.org/10.1107/S205327332400007X.

Research paper: Parameterized absorptive electron scattering factors. M. Thomas, A. Cleverley & R. Beanland (2024). Acta Cryst. A80, https://doi.org/10.1107/S2053273323010963.

Lead article: Deep learning applications in protein crystallography. S. Matinyan, P. Filipcik & J. P. Abrahams (2024). Acta Cryst. A80, 1-17.

Research paper: Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution. T. E. Gorelik, P. Lukat, C. Kleeberg, W. Blankenfeldt & R. Mueller (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323008458.

Research paper: Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures. L. C. Nielsen, P. Erhart, M. Guizar-Sicairos & M. Liebi (2023). Acta Cryst. A79, https://doi.org/10.1107/S205327332300863X.

Research paper: Crystallography of homophase twisted bilayers: coincidence, union lattices and space groups. D. Gratias & M. Quiquandon (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323003662.

Research paper: New benchmarks in the modelling of X-ray atomic form factors. G. Thorkildsen (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323003996.

Research paper: Crystal diffraction prediction and partiality estimation using Gaussian basis functions. W. Brehm, T. White & H. N. Chapman (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323000682.

Research paper: A general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst. D. W. M. Hofmann & L. N. Kuleshova (2023). Acta Cryst. A79, https://doi.org/10.1107/S2053273323000268.

Research paper: Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern. B. Özer, M. A. Karlsen, Z. Thatcher, L. Lan, B. McMahon, P. R. Strickland, S. P. Westrip, K. S. Sang, D. G. Billing, D. B. Ravnsbæk & S. J. L. Billinge (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322007483.

Research paper: Random conical tilt reconstruction without particle picking in cryo-electron microscopy. T.-Y. Lan, N. Boumal & A. Singer (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322005071.

Short communication: On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ. A. Genoni (2022). Acta Cryst. A78, https://doi.org/10.1107/S2053273322003746.

Research paper: Identification of a coherent twin relationship from high-resolution reciprocal-space maps. S. Gorfman, D. Spirito, G. Zhang, C. Detlefs & N. Zhang (2022). Acta Cryst. A78, 158-171.

Research paper: Objective crystallographic symmetry classifications of a noisy crystal pattern with strong Fedorov-type pseudosymmetries and its optimal image-quality enhancement. P. Moeck (2022). Acta Cryst. A78, 172-199.

Research paper: Introducing a unified magnetic space-group symbol. B. J. Campbell, H. T. Stokes, J. M. Perez-Mato & J. Rodríguez-Carvajal (2022). Acta Cryst. A78, 99-106.

Research paper: Irreducible and site-symmetry-induced representations of single/double ordinary/grey layer groups. B. Nikolić, I. Milošević, T. Vuković, N. Lazić, S. Dmitrović, Z. Popović & M. Damnjanović (2022). Acta Cryst. A78, 107-114.

Research paper: Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering. K. Lyon & J. Rusz (2021). Acta Cryst. A77, 509-518.

Research paper: Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement. L. Midgley, L. J. Bourhis, O. V. Dolomanov, S. Grabowsky, F. Kleemiss, H. Puschmann & N. Peyerimhoff (2021). Acta Cryst. A77, 519-533.

Research paper: Experimental observation of carousel-like phason flips in the decagonal quasicrystal Al₆₀Cr₂₀Fe₁₀Si₁₀. Z. He, J.-L. Maurice, H. Ma, Y. Wang, H. Li, T. Zhang, X. Ma & W. Steurer (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321007518.

Short communication: Multiwavelength anomalous X-ray diffraction for combined imaging of atomic displacement and strain. A. G. Shabalin & O. G. Shpyrko (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321004976.

Research paper: Relativistic spacetime crystals. V. Gopalan (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321003259.

Commentary: From crystal color symmetry to quantum spacetime. M. Bojowald & A. Saxena (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321005234.

Lead article: Combining X-rays, neutrons and electrons, and NMR, for precision and accuracy in structure–function studies. J. R. Helliwell (2021). Acta Cryst. A77, 173-185.

Research paper: New perspectives in macromolecular powder diffraction using single-photon-counting strip detectors: high-resolution structure of the pharmaceutical peptide octreotide. M. Spiliopoulou, F. Karavassili, D.-P. Triandafillidis, A. Valmas, S. Fili, C. Kosinas, K. Barlos, K. K. Barlos, M. Morin, M. L. Reinle-Schmitt, F. Gozzo & I. Margiolaki (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321001698.

Research paper: A new electron diffraction approach for structure refinement applied to Ca₃Mn₂O₇. R. Beanland, K. Smith, P. Vaněk, H. Zhang, A. Hubert, K. Evans, R. A. Römer & S. Kamba (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321001546.

Research paper: Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO₃ perovskite. I. Kibalin, A. B. Voufack, M. Souhassou, B. Gillon, J.-M. Gillet, N. Claiser, A. Gukasov, F. Porcher & C. Lecomte (2021). Acta Cryst. A77, https://doi.org/10.1107/S205327332001637X.

Commentary: Nothing trumps good data. A. A. Pinkerton (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273321000759.

Research paper: Multipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI). B. Svane, K. Tolborg, K. Kato & B. B. Iversen (2021). Acta Cryst. A77, https://doi.org/10.1107/S2053273320016605.

Research paper: Embedding-theory-based simulations using experimental electron densities for the environment. N. Ricardi, M. Ernst, P. Macchi & T. A. Wesolowski (2020). Acta Cryst. A76, 571-579.

Commentary: Quaternions: what are they, and why do we need to know? B. K. P. Horn (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273320010359.

Topical review: Inflation versus projection sets in aperiodic systems: the role of the window in averaging and diffraction. M. Baake & U. Grimm (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273320007421.

Lead article: The quaternion-based spatial-coordinate and orientation-frame alignment problems. A. J. Hanson (2020). Acta Cryst. A76, 432-457.

Research paper: Wedge reversion antisymmetry and 41 types of physical quantities in arbitrary dimensions. V. Gopalan (2020). Acta Cryst. A76, https://doi.org/10.1107/S205327332000217X.

Research paper: Texture corrections for total scattering functions. A. Cervellino & R. Frison (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273320002521.

Lead article: Isotopy classes for 3-periodic net embeddings. S. C. Power, I. A. Baburin & D. M. Proserpio (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273320000625.

Research paper: Crystallographic descriptions of regular 2-periodic weavings of threads, loops and nets. M. O'Keeffe & M. M. J. Treacy (2020). Acta Cryst. A76, 110-120.

Research paper: Inferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming. B. De Bruyne & J.-M. Gillet (2020). Acta Cryst. A76, https://doi.org/10.1107/S2053273319015870.

Research paper: X-ray constrained spin-coupled technique: theoretical details and further assessment of the method. A. Genoni, G. Macetti, D. Franchini, S. Pieraccini & M. Sironi (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273319011021.

Research paper: XGANDALF – extended gradient descent algorithm for lattice finding. Y. Gevorkov, O. Yefanov, A. Barty, T. A. White, V. Mariani, W. Brehm, A. Tolstikova, R.-R. Grigat & H. N. Chapman (2019). Acta Cryst. A75, 694-704.

Research paper: Robust minimal matching rules for quasicrystals. P. Kalugin & A. Katz (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273319008180.

Research paper: Algorithm for distance list extraction from pair distribution functions. R. Gu, S. Banerjee, Q. Du & S. J. L. Billinge (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273319008647.

Research paper: Multipole electron densities and atomic displacement parameters in urea from accurate powder X-ray diffraction. B. Svane, K. Tolborg, L. R. Jørgensen, M. Roelsgaard, M. R. V. Jørgensen & B. Brummerstedt Iversen (2019). Acta Cryst. A75, https://doi.org/10.1107/S205327331900799X.

Research paper: Automatic calculation of symmetry-adapted tensors in magnetic and non-magnetic materials: a new tool of the Bilbao Crystallographic Server. S. V. Gallego, J. Etxebarria, L. Elcoro, E. S. Tasci & J. M. Perez-Mato (2019). Acta Cryst. A75, 438-447.

Research paper: Experimentally obtained and computer-simulated X-ray asymmetric eight-beam pinhole topographs for a silicon crystal. K. Okitsu, Y. Imai, Y. Yoda & Y. Ueji (2019). Acta Cryst. A75, 474-482.

Research paper: Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. II. The Fourier transform method. D. Nguyen & A. Volkov (2019). Acta Cryst. A75, 448-464.

Research paper: Solving the disordered structure of β-Cu_2−xSe using the three-dimensional difference pair distribution function. N. Roth & B. B. Iversen (2019). Acta Cryst. A75, 465-473.

Research paper: The transformation matrices (distortion, orientation, correspondence), their continuous forms and their variants. C. Cayron (2019). Acta Cryst. A75, https://doi.org/10.1107/S205327331900038X.

Research paper: Shape transform phasing of edgy nanocrystals. J. P. J. Chen, J. J. Donatelli, K. E. Schmidt & R. A. Kirian (2019). Acta Cryst. A75, 239-259.

Research paper: Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite. P. B. Klar, I. Etxebarria & G. Madariaga (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273319000846.

Research paper: CO₂ adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment. E. Conterosito, L. Palin, R. Caliandro, W. van Beek, D. Chernyshov & M. Milanesio (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273318017618.

Research paper: High-speed tensor tomography: iterative reconstruction tensor tomography (IRTT) algorithm. Z. Gao, M. Guizar-Sicairos, V. Lutz-Bueno, A. Schröter, M. Liebi, M. Rudin & M. Georgiadis (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273318017394.

Research paper: Ab initio phasing of the diffraction of crystals with translational disorder. A. J. Morgan, K. Ayyer, A. Barty, J. P. J. Chen, T. Ekeberg, D. Oberthuer, T. A. White, O. Yefanov & H. N. Chapman (2019). Acta Cryst. A75, 25-40.

Research paper: Hyperuniformity and anti-hyperuniformity in one-dimensional substitution tilings. E. C. Oğuz, J. E. S. Socolar, P. J. Steinhardt & S. Torquato (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273318015528.

Research paper: Ultrafast calculation of diffuse scattering from atomistic models. J. A. M. Paddison (2019). Acta Cryst. A75, https://doi.org/10.1107/S2053273318015632.

Research paper: On the origin of crystallinity: a lower bound for the regularity radius of Delone sets. I. A. Baburin, M. Bouniaev, N. Dolbilin, N. Y. Erokhovets, A. Garber, S. V. Krivovichev & E. Schulte (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318012135.

Commentary: Rigid units revisited. A. E. Phillips (2018). Acta Cryst. A74, 406-407.

Research paper: An algebraic approach to cooperative rotations in networks of interconnected rigid units. B. Campbell, C. J. Howard, T. B. Averett, T. A. Whittle, S. Schmid, S. Machlus, C. Yost & H. T. Stokes (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318009713.

Research paper: Measuring stress-induced martensite microstructures using far-field high-energy diffraction microscopy. A. N. Bucsek, D. Dale, J. Y. P. Ko, Y. Chumlyakov & A. P. Stebner (2018). Acta Cryst. A74, https://doi.org/10.1107/S205327331800880X.

Research paper: Comments on A new theory for X-ray diffraction. J. T. Fraser & J. S. Wark (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318003959.

Research paper: Response to Fraser & Wark's comments on A new theory for X-ray diffraction. P. F. Fewster (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318007489.

Commentary: A symmetry roadmap to new perovskite multiferroics. P. M. Woodward (2018). Acta Cryst. A74, 291-292.

Research paper: A group-theoretical approach to enumerating magnetoelectric and multiferroic couplings in perovskites. M. S. Senn & N. C. Bristowe (2018). Acta Cryst. A74, 308-321.

Feature article: Precise implications for real-space pair distribution function modeling of effects intrinsic to modern time-of-flight neutron diffractometers. D. Olds, C. N. Saunders, M. Peters, T. Proffen, J. Neuefeind & K. Page (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318003224.

Research paper: A method to estimate statistical errors of properties derived from charge-density modelling. B. Fournier, B. Guillot, C. Lecomte, E. C. Escudero-Adán & C. Jelsch (2018). Acta Cryst. A74, 170-183.

Research paper: Partially coherent ptychography by gradient decomposition of the probe. H. Chang, P. Enfedaque, Y. Lou & S. Marchesini (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318001924.

Research paper: Spatial displacement of forward-diffracted X-ray beams by perfect crystals. A. Rodriguez-Fernandez, V. Esposito, D. F. Sanchez, K. D. Finkelstein, P. Juranic, U. Staub, D. Grolimund, S. Reiche & B. Pedrini (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273318001419.

Topical review: Quasicrystals: What do we know? What do we want to know? What can we know? W. Steurer (2018). Acta Cryst. A74, https://doi.org/10.1107/S2053273317016540.

Research paper: Small-angle X-ray scattering tensor tomography: model of the three-dimensional reciprocal-space map, reconstruction algorithm and angular sampling requirements. M. Liebi, M. Georgiadis, J. Kohlbrecher, M. Holler, J. Raabe, I. Usov, A. Menzel, P. Schneider, O. Bunk & M. Guizar-Sicairos (2018). Acta Cryst. A74, https://doi.org/10.1107/S205327331701614X.

Research paper: ${\bb Z}$ -module defects in crystals. A. Sirindil, M. Quiquandon & D. Gratias (2017). Acta Cryst. A73, 427-437.

Research paper: High-resolution X-ray diffraction with no sample preparation. G. M. Hansford, S. M. R. Turner, P. Degryse & A. J. Shortland (2017). Acta Cryst. A73, 293-311.

Commentary: Introducing the holo-TIE approach to cellular imaging. I. Robinson (2017). Acta Cryst. A73, 281.

Research paper: Three-dimensional single-cell imaging with X-ray waveguides in the holographic regime. M. Krenkel, M. Toepperwien, F. Alves & T. Salditt (2017). Acta Cryst. A73, 282-292.

Short communication: A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital–valence bond method. A. Genoni (2017). Acta Cryst. A73, https://doi.org/10.1107/S2053273317005903.

Commentary: Approximating coincidence - turning a new page for bicrystallography. S. Patala (2017). Acta Cryst. A73, 85-86.

Research paper: A projection-based reformulation of the coincident site lattice Sigma for arbitrary bicrystals at finite temperature. B. Runnels (2017). Acta Cryst. A73, https://doi.org/10.1107/S205327331700122X.

Commentary: To superspace and beyond. M. S. Senn (2017). Acta Cryst. A73, 1-3.

Research paper: A general algorithm for generating isotropy subgroups in superspace. H. T. Stokes & B. J. Campbell (2017). Acta Cryst. A73, https://doi.org/10.1107/S2053273316017629.

Lead article: Observing structural reorientations at solvent-nanoparticle interfaces by X-ray diffraction - putting water in the spotlight. M. Zobel (2016). Acta Cryst. A72, 621-631.

Research paper: Miniaturized beamsplitters realized by X-ray waveguides. S. Hoffmann-Urlaub & T. Salditt (2016). Acta Cryst. A72, doi:10.1107/S205327331601144X.

Research paper: Coherent diffraction imaging: consistency of the assembled three-dimensional distribution. M. Tegze & G. Bortel (2016). Acta Cryst. A72, doi:10.1107/S2053273316008366.

Lead article: Topological features in crystal structures: a quotient graph assisted analysis of underlying nets and their embeddings. J.-G. Eon (2016). Acta Cryst. A72, doi:10.1107/S2053273315022950.

Commentary: Simple graphs that guide combinatorial materials design. P. M. Duxbury (2016). Acta Cryst. A72, 265-267.

Research paper: Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory. A. A. Hoser & A. Ø. Madsen (2016). Acta Cryst. A72, 206-214.

Research paper: On the possibility of using X-ray Compton scattering to study magnetoelectrical properties of crystals. S. P. Collins, D. Laundy, T. Connolley, G. van der Laan, F. Fabrizi, O. Janssen, M. J. Cooper, H. Ebert & S. Mankovsky (2016). Acta Cryst. A72, doi:10.1107/S2053273316000863.

Feature article: Cryogenic coherent X-ray diffraction imaging of biological samples at SACLA: a correlative approach with cryo-electron and light microscopy. Y. Takayama & K. Yonekura (2016). Acta Cryst. A72, doi:10.1107/S2053273315023980.

Commentary: Cryo-coherent diffractive imaging of biological samples with X-ray free-electron lasers. H. Jiang (2016). Acta Cryst. A72, 177-178.

Research paper: Bragg-von Laue diffraction generalized to twisted X-rays. D. Jüstel, G. Friesecke & R. D. James (2016). Acta Cryst. A72, doi:10.1107/S2053273315024390.

Lead article: Computation in electron microscopy. E. J. Kirkland (2016). Acta Cryst. A72, doi:10.1107/S205327331501757X.

Research paper: Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems. P. Juhás, C. Farrow, X. Yang, K. Knox & S. Billinge (2015). Acta Cryst. A71, doi:10.1107/S2053273315014473.

Research paper: Solution of the phase problem at non-atomic resolution by the phantom derivative method. C. Giacovazzo (2015). Acta Cryst. A71, 483-512.

Research paper: Interpretation of angular symmetries in electron nanodiffraction patterns from thin amorphous specimens. A. C. Y. Liu, G. R. Lumpkin, T. C. Petersen, J. Etheridge & L. Bourgeois (2015). Acta Cryst. A71, 473-482.

Feature article: MicroED data collection and processing. J. Hattne, F. E. Reyes, B. L. Nannenga, D. Shi, M. J. de la Cruz, A. G. W. Leslie & T. Gonen (2015). Acta Cryst. A71, 353-360.

Commentary: Accessible atomic structures from sub-micron protein crystals. J. A. Rodriguez (2015). Acta Cryst. A71, 351-352.

Research paper: Identification of inversion domains in KTiOPO₄ via resonant X-ray diffraction. F. Fabrizi, P. A. Thomas, G. Nisbet & S. P. Collins (2015). Acta Cryst. A71, 361-367.

Research paper: Partial order among the 14 Bravais types of lattices: basics and applications. H. Grimmer (2015). Acta Cryst. A71, 143-149.

Commentary: The revival of the Bravais lattice. H. D. Flack (2015). Acta Cryst. A71, 141-142.

Research paper: SHELXT - Integrated space-group and crystal-structure determination. G. M. Sheldrick (2015). Acta Cryst. A71, 3-8.

Research paper: Nuclear-weighted X-ray maximum entropy method - NXMEM. S. Christensen, N. Bindzus, M. Christensen & B. Brummerstedt Iversen (2015). Acta Cryst. A71, 9-19.

Research paper: Diffuse multiple scattering. A. G. A. Nisbet, G. Beutier, F. Fabrizi, B. Moser & S. P. Collins (2015). Acta Cryst. A71, 20-25.

Research paper: Atomic scale study of polar Lomer-Cottrell and Hirth lock dislocation cores in CdTe. T. Paulauskas, C. Buurma, E. Colegrove, B. Stafford, Z. Guo, M. K. Y. Chan, C. Sun, M. J. Kim, S. Sivananthan & R. F. Klie (2014). Acta Cryst. A70, 524-531.

Commentary: New capabilities for `colouring in' the chemistry of crystal defects atom-by-atom. S. J. Haigh (2014). Acta Cryst. A70, 521-523.

Research paper: Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density. L. H. R. Dos Santos, A. Genoni & P. Macchi (2014). Acta Cryst. A70, 532-551.

Research paper: On the temperature dependence of H-U_iso in the riding hydrogen model. J. Lübben, C. Volkmann, S. Grabowsky, A. Edwards, W. Morgenroth, F. P. A. Fabbiani, G. M. Sheldrick & B. Dittrich (2014). Acta Cryst. A70, 309-316.

Research paper: Magnetic pair distribution function analysis of local magnetic correlations. B. Frandsen, X. Yang & S. J. L. Billinge (2014). Acta Cryst. A70, 3-11.

Commentary: Reflections on the magnetic pair distribution function. W. Ratcliff II (2014). Acta Cryst. A70, 1-2.

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