Acta Crystallographica A-Foundation and Advances

Article	Citations
On an extension of Krivovichev's complexity measures	28
A cloud platform for atomic pair distribution function analysis: PDFitc	24
Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement	15
Isogonal weavings on the sphere: knots, links, polycatenanes	15
A flexible and standalone forward simulation model for laboratory X-ray diffraction contrast tomography	12
Introducing a unified magnetic space-group symbol	10
Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc21	10
Wilson statistics: derivation, generalization and applications to electron cryomicroscopy	9
On Borromean links and related structures	9
The quaternion-based spatial-coordinate and orientation-frame alignment problems	9
Indexing of diffraction patterns for determination of crystal orientations	8
Combining X-rays, neutrons and electrons, and NMR, for precision and accuracy in structure–function studies	8
Multipole electron densities and structural parameters from synchrotron powder X-ray diffraction data obtained with a MYTHEN detector system (OHGI)	8
On the termination of the X-ray constrained wavefunction procedure: reformulation of the method for an unequivocal determination of λ	7
On the resolution function for powder diffraction with area detectors	7
nmfMapping: a cloud-based web application for non-negative matrix factorization of powder diffraction and pair distribution function datasets	7
Dynamic tilting in perovskites	6
Random conical tilt reconstruction without particle picking in cryo-electron microscopy	6
Tangled piecewise-linear embeddings of trivalent graphs	6
Layer groups: Brillouin-zone and crystallographic databases on the Bilbao Crystallographic Server	6
Objective crystallographic symmetry classifications of a noisy crystal pattern with strong Fedorov-type pseudosymmetries and its optimal image-quality enhancement	6
Embedding-theory-based simulations using experimental electron densities for the environment	6
Irreducible and site-symmetry-induced representations of single/double ordinary/grey layer groups	5
X-ray microbeam diffraction in a crystal	5
Fast analytical evaluation of intermolecular electrostatic interaction energies using the pseudoatom representation of the electron density. III. Application to crystal structures via the Ewald and di	5

Isogonal piecewise linear embeddings of 1-periodic weaves and some related structures	5
Dynamical effects in the integrated X-ray scattering intensity from imperfect crystals in Bragg diffraction geometry. II. Dynamical theory	5
New perspectives in macromolecular powder diffraction using single-photon-counting strip detectors: high-resolution structure of the pharmaceutical peptide octreotide	5
Algorithms for target transformations of lattice basis vectors	5
Isogonal piecewise-linear embeddings of 1-periodic knots and links, and related 2-periodic chain-link and knitting patterns	4
Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. I. Neutral atoms with Z = 2–118	4
X-ray scattering study of water confined in bioactive glasses: experimental and simulated pair distribution function	4
HgH2meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction	4
SARS-CoV-2 ferritin nanoparticle vaccines elicit broad SARS coronavirus immunogenicity	4
A finite difference scheme for integrating the Takagi–Taupin equations on an arbitrary orthogonal grid	4
Geographic style maps for two-dimensional lattices	4
Spiral tetrahedral packing in the β-Mn crystal as symmetry realization of the 8D E 8 lattice	4
Crystal symmetry for incommensurate helical and cycloidal modulations	4
Crystallographic phase retrieval method for liquid crystal bicontinuous phases: indicator-based method	4
On incoherent diffractive imaging	4
Fascinating structure and physical properties of lead-free hybrid perovskites for multifunctional applications	4
Bond topology of chain, ribbon and tube silicates. Part I. Graph-theory generation of infinite one-dimensional arrangements of (TO4) n− tetrahe	4
On single-crystal total scattering data reduction and correction protocols for analysis in direct space	4
Vibrational spectroscopy as a confirmation method for structural analysis	4
Semi-analytic theory of multiphonon effects on the static structure factors of warm solids	4
Direct recovery of interfacial topography from coherent X-ray reflectivity: model calculations for a 1D interface	3
Parameterization of magnetic vector potentials and fields for efficient multislice calculations of elastic electron scattering	3
A topological proof of the modified Euler characteristic based on the orbifold concept	3
Magnetic modes compatible with the symmetry of crystals	3
A discussion on `Domain formation and phase transitions in the wurtzite-based heterovalent ternaries: a Landau theory analysis'	3
Isogonal non-crystallographic periodic graphs based on knotted sodalite cages	3
Macromolecular phasing using diffraction from multiple crystal forms	3
Lorentz factor for time-of-flight neutron Bragg and total scattering	3
Generating triply periodic surfaces from crystal structures: the tiling approach and its application to zeolites	3
Experimental observation of carousel-like phason flips in the decagonal quasicrystal Al60Cr20Fe10Si10	3
Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure	3
Magnetic, electric and toroidal polarization modes describing the physical properties of crystals. NdFeO3 case	3
A reference-based multi-lattice indexing method integrating prior information correction and iterative refinement in protein crystallography	3
Real-time pre-processing of serial crystallography	3
Multiplicity-weighted Euler's formula for symmetrically arranged space-filling polyhedra	3
Derived crystal structure of martensitic materials by solid–solid phase transformation	3
Simulating dark-field X-ray microscopy images with wavefront propagation techniques	3
Resolution of a bent-crystal spectrometer for X-ray free-electron laser pulses: diamond versus silicon	3
Thermodynamics of lattice vibrations in non-cubic crystals: the zinc structure revisited	3
Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures	3
Coordination sequences of crystals are of quasi-polynomial type	3
A phase retrieval algorithm for triply periodic minimal surface like structures	3
BioXTAS RAW 2.0: the latest in SAXS data analysis	3
Inflation versus projection sets in aperiodic systems: the role of the window in averaging and diffraction	3
Cateretê: the coherent X-ray scattering beamline at the fourth-generation synchrotron facility SIRIUS	3
Combinatorial aspects of the Löwenstein avoidance rule. Part I: the independence polynomial	3
Spherical-wave X-ray dynamical diffraction Talbot effect inside a crystal	3
A new electron diffraction approach for structure refinement applied to Ca3Mn2O7	2
Dimer physics in the frustrated Cairo pentagonal antiferromagnet Bi2Fe4O9	2
Relativistic spacetime crystals	2

On the combinatorics of crystal structures: number of Wyckoff sequences of given length	2
Correlation between two- and three-dimensional crystallographic lattices for epitaxial analysis. II. Experimental results	2
JANA2020 – magnetic option	2
Structure-based design of prefusion-stabilized SARS-CoV-2 spikes	2
A First Course in Group Theory. By Bijan Davvaz. Springer, 2021. Softcover, pp. xv + 291. ISBN 978-981-16-6364-2. Price EUR 42.79.	2
A fast two-stage algorithm for non-negative matrix factorization in smoothly varying data	2
New benchmarks in the modelling of X-ray atomic form factors	2
QM/MM-based charge-density analysis of protein–ligand complexes: towards medicinal chemistry and drug design perspective	2
Moiré, Euler and self-similarity – the lattice parameters of twisted hexagonal crystals	2
Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 3–112	2
CCDCGAN: deep learning prediction of crystal structures	2
The first supramolecular consideration on crystal of DFMO – promising antiviral and anticancer pan-drug	2
Nothing trumps good data	2
Borromean rings redux. A missing link found – a Borromean triplet of Borromean triplets	2
Discovery and structural characterization of a VHL-mediated molecular glue degrader targeting cysteine dioxygenase	2
Bio-complexes as supermolecules: towards the design of idealized peptide-based ligands	2
Spin-resolved atomic orbital model refinement for combined charge and spin density analysis: application to the YTiO3 perovskite	2
Quaternions: what are they, and why do we need to know?	2
RCSB Protein Data Bank: integrated searching and efficient access to macromolecular structure data from the PDB archive	2
Piecewise-linear embeddings of knots and links with rotoinversion symmetry	2
Electron density and thermal motion of diamond at elevated temperatures	2
Osme bond: anisotropic distribution of electron density in action	2
Efficient and accurate prediction of protein structures and interactions using RoseTTAFold	2
Novel phasing method using the origin-free modulus sum function expressed in terms of the absolute electron density	2
Arithmetic proof of the multiplicity-weighted Euler characteristic for symmetrically arranged space-filling polyhedra	2
Pepsi-SAXS/SANS – small-angle scattering guided tools for integrative structural bioinformatics	2
Seleninic acids as chalcogen-bond donors: a molecular insight of GPx activity	2
A simplified relationship between the modified O-lattice and the rotation matrix for generating the coincidence site lattice of an arbitrary Bravais lattice system	2
CFEL TapeDrive 2.0: a conveyor belt-based sample-delivery system for multi-dimensional serial crystallography	2
Study in the solid state, framework energy and crystal structure by X-ray diffraction techniques of cetirizine and levocetirizine dihydrochloride used as antihistamines	2
The role of structural biology in pandemic's puzzles: amino acids and short peptides as key players	2
Enumeration and tabulation of magnetic (3+d)-dimensional superspace groups	2
On the growth of the wallpaper groups	2
Small-angle X-ray scattering from GaN nanowires on Si(111): facet truncation rods, facet roughness and Porod's law	2
Combinatorial aspects of the Löwenstein avoidance rule. Part II: local and global constraints	2
Crystallography of homophase twisted bilayers: coincidence, union lattices and space groups	2
DC7, a very efficient lattice comparison metric	2
Effects of Voigt diffraction peak profiles on the pair distribution function	2
Identification of a coherent twin relationship from high-resolution reciprocal-space maps	2
Nucleation and growth of a single suspended protein crystal by merging phase separated droplets	1
Reliable structure determination of K-intercalated RuCl3 nanoflakes by 3D electron crystallography and multivariate analysis of fused EELS and EDX spectrum images	1
Spectroscopic and pair distribution evidence for hexamethylenetetramine (HMT) as adsorbents and absorbents of nano-ceria	1
From affine A 4 to affine H 2: group-theoretical analysis of fivefold symmetric tilings	1
Lessons in Enumerative Combinatorics. By Ömer Eğecioğlu and Adriano M. Garsia. Springer, 2021. Softcover, pp. xvi + 479. ISBN 978-3-030-71252-5. Price EUR 68.56.	1
Time-dependent dynamical Bragg diffraction in deformed crystals by the beam propagation method	1
Teaching Edition of International Tables for Crystallography: Crystallographic symmetry. Edited by Mois I. Aroyo. IUCr/Wiley, 2021. Softcover, pp. xii + 236. ISBN 978-0-470-97422-3. Pric	1
De novo detection of symmetry in cryo-EM density maps	1
Exploring twinning in the CSD	1
Reverse Monte Carlo refinement of single-crystal diffuse neutron scattering and correlated magnetic disorder with program rmc-discord	1
Probing structural attributes for Li-argyrodite as a fast ion conductor using neutron powder diffraction	1
On the Σ classes in E 6	1
Modelling dynamical 3D electron diffraction intensities. II. The role of inelastic scattering	1
Relativistic Hirshfeld atom refinement of organo-gold(I) and organo-mercury(II) compounds	1
The intrinsic group–subgroup structures of the Diamond and Gyroid minimal surfaces in their conventional unit cells	1
Extending the Debye scattering equation for diffraction from a cylindrically averaged group of atoms: detecting molecular orientation at an interface	1
DanMAX – the new materials science beamline at MAX IV	1
Deep learning applications in protein crystallography	1
Photocrystallographic studies of a novel nickel(II) nitro complex supplemented by IR spectroscopy and multi-temperature XRD experiments	1
New materials development utilizing mechanochemical synthesis	1
On the calculation of the electrostatic potential, electric field and electric field gradient from the aspherical pseudoatom model. II. Evaluation of the properties in an infinite crystal	1
The chord-length distribution of a polyhedron	1
Nucleation and growth of α-Ti(HPO4)2·H2O single crystal and its unprecedented structure determination from X-ray single-crystal data	1
Behind the scenes – data processing and quality assurance for the ICSD	1
Meet the family: structural and kinetic comparisons of representative PEPCKs	1
What have we learned from the 7th Blind Test of Crystal Structure Prediction? Triumphs, challenges and insights	1
3D electron diffraction for the discovery of new crystal forms of APIs	1
Symmetry-breaking in double gyroid block copolymer film	1
On the centennials of the discoveries of the hydrogen bond and the structure of the water molecule: the short life and work of Eustace Jean Cuy (1897–1925)	1
Towards a machine-readable literature: finding relevant papers based on an uploaded powder diffraction pattern	1
Development of an on-the-fly data processing with information lossless compression for CITIUS detectors at SPring-8	1
TELSAM accelerates crystallization of fused target proteins by stabilizing weak crystal contacts	1
A bug in enantiomer separation: double salt formation – diastereomeric and double salt structures of 1-cyclohexylethylammonium 2- and 4-chloromandelate	1
Structural studies on soft-matter self-assembly with small-angle X-ray scattering	1
On automatic determination of quasicrystal orientations by indexing of detected reflections	1
From crystal color symmetry to quantum spacetime	1
Data reduction in protein crystallography	1
Direct observation of the xenon physisorption process in mesopores by combining in situ anomalous small-angle X-ray scattering and X-ray absorption spectroscopy	1
Improving data quality for 3D electron diffraction (3DED) by Gatan image filter	1
Hirshfeld atom refinement of crystal structure and Hirshfeld surface analysis of five copper(II) fenamate complexes with N,N-diethylnicotinamide	1
GummeltversusLück decagon covering and beyond. Implications for decagonal quasicrystals	1

Pure discrete spectrum and regular model sets on some non-unimodular substitution tilings	1
Light-induced oligomerization of the transcription factor EL222	1
Revisiting phase transitions in Ca-modified lead titanate ceramics using synchrotron XRD	1
CryoDRGN: a tool for reconstructing highly heterogeneous structural ensembles from cryo-electron micrographs	1
Hyper-molecules: high dimensional maps of molecular conformations	1
Helping researchers to solve their structures: automation and user guidance in CCP4 Cloud	1
Emap2sec+: detecting protein and DNA/RNA structures in cryo-EM maps of intermediate resolution using deep learning	1
A large-area photon-counting X-ray detector with indirect conversion	1
PySeg in Scipion: making easier template-free detection and classification of membrane-bound complexes in cryo-electron tomograms	1
Chemical crystallography at XFELs: small-molecule structure determination at lightning fast speeds	1
Algorithm for spin symmetry operation search	1
Zero Ramachandran outliers does not guarantee a 'good' model	1
Isogonal embeddings of interwoven and self-entangled honeycomb (hcb) nets and related interpenetrating primitive cubic (pcu) nets	1
Rosalind Franklin's pivotal research on coal, DNA and viruses	1
Single-particle cryo-EM at atomic resolution	1
On the use of pseudo-Voigt function in the variance method of size-strain analysis	1
Routine room-temperature structure determination from protein crystals in situ on Diamond beamline VMXi using the Crystallisation Facility at Harwell	1
Modern crystallography and its foundations	1
Mechanochemical synthesis, crystal structure analysis and solid-state characterization of quininium aspirinate, a drug–drug salt	1
Low-dose imaging of metal–organic frameworks and study of their electron-beam stability	1
Periodic Borromean rings, rods and chains	1
Phase transformations in Ti–Nb–Zr–Ta–O beta titanium alloys with high oxygen and reduced Nb and Ta content	1
X-ray dynamical diffraction Talbot effect behind a crystal in free space	1
Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution	1
Cardiac myosin filaments are directly regulated by calcium	1
An invertible seven-dimensional Dirichlet cell characterization of lattices	1
Neural network particle picking and denoising in cryoEM with Topaz	1
Anion–anion self-assembly via Matere bond and other σ-hole interactions	1
Ab initio reconstruction from one-dimensional crystal diffraction data	1
xia2.multiplex: a multi-crystal data analysis pipeline	1
Photoswitchable dismantlers of biomaterials made of amyloid fibrils	1
Ligand-induced global conformational changes in TBP-associated factor 1 (TAF1) tandem bromodomains – a novel strategy for targeting the TAF1	1
Experimental electron density distribution and QTAIM topological analysis for the perovskite mineral sulfohalite, Na6(SO4)2FCl	1
Chiral spiral cyclic twins	1
A difficult art of crystallizing and characterizing elusive polymorphs of meloxicam	1
Advances in modelling continuous heterogeneity from single-particle cryo-EM data	1
The maximum surface area polyhedron with five vertices inscribed in the sphere {\bb S}^{2}	1
T-USPEX – a novel method for crystal structure prediction at finite temperatures	1
Repurposing an ancient protein core structure: structural studies on FmtA, a novel esterase of Staphylococcus aureus	1
Introduction to invariant-based machine learning for periodic crystals	1
Numerical Problems in Crystallography. By M. A. Wahab. Springer, 2021. Hardcover, pp. xv + 387. ISBN 9789811597534. Price EUR 83.19.	1
Towards engineering the polymorphs of cocrystals	1
Interpretation of RNA cryo-EM maps of various resolutions	1
Synthesis, phase characterization and crystal structure comparison of a self-made SmF2–SmFCl–SmFO mixture by XRD and EDX	1
A fast algorithm to find reduced hyperplane unit cells and solve N-dimensional Bézout's identities	1
Using the pair angle distribution function for analysing protein structure	1
TAAM refinement in dynamical approach against electron diffraction data	1
Antimicrobial nanolayered and nanofibrous metal phosphates for prospective biomedical applications	1
Harnessing molecular rotations in plastic crystals: a holistic view for crystal engineering of adaptive soft materials	1
Multiwavelength anomalous X-ray diffraction for combined imaging of atomic displacement and strain	1
Operation Night Watch: macro- and microscale X-ray imaging studies on the Rembrandt masterpiece The Night Watch in the Rijksmuseum	1
Correlation between two- and three-dimensional crystallographic lattices for epitaxial analysis. I. Theory	1
Improvement of precision in refinements of structure factors using convergent-beam electron diffraction patterns taken at Bragg-excited conditions	1
A Metropolis Monte Carlo algorithm for merging single-particle diffraction intensities	1
Improvements to the data search and validation functionality in the Crystallography Open Database	1
Unnecessarily complicated research	1
Combinatorial aspects of the Löwenstein avoidance rule. Part III: the relational system of configurations	1
Organic homomolecular crystals with the shortest period of about 4 Å: the role of halogen atoms according to the CSD statistics	1
A simple formula for determining nanoparticle size distribution by combining small-angle X-ray scattering and diffraction results	1
Double-slit X-ray dynamical diffraction in curved crystals	1
Data management and data validation best practices from the perspective of a data repository	1
Pure discrete spectrum and regular model sets in d-dimensional unimodular substitution tilings	1
A novel algorithm for calculation of Fourier and asymmetric units	1
A new density-modification procedure extending the application of the recent |ρ|-based phasing algorithm to larger crystal structures	1
Temperature mapping, beam shaping and indirect laser heating in diamond anvil cells on the PSICHE beamline, synchrotron SOLEIL	1
Hierarchical topological analysis of crystal structures: the skeletal net concept	1
Time evolution of Au and Ag nanofluids prepared by direct deposition of gas aggregated nanoparticles into the liquid polymer	1
Determination of the superlattice structure factor by X-ray diffraction using a temperature gradient	1
Structure of sustainable lead-free low-melting vanadate glass	1
Semicoordination in CoII single-ion magnets	1
Structure and reactivity of rhodium(I) carbonyl complexes as model nano-wired assemblies and catalysts	1
Patch frequencies in rhombic Penrose tilings	1
Hydrogen-bond architecture in a series of allylamine and normal alcohols (C1–C10) cocrystals	1
The decagonal AlCuRh quasicrystal modelled with five atomic surfaces – high-temperature X-ray diffraction data analysis	1
The many moods of the 3-aminopyridinium chlorocuprate(II) system	1
Deciphering the driving forces in crystal packings by analysis of hydrogen bonds, electrostatic energies and contact enrichment ratios	1
Cs3La[AsS4]2: a caesium-containing lanthanum thioarsenate(V)	1
Efficient structure-factor modeling for crystals with multiple components	1
Azimuthal integration and crystallographic algorithms on field-programmable gate arrays	1
Modelling and refinement of hydrogens: new developments in the CCP4 suite	1
Extending the novel |ρ|-based phasing algorithm to the solution of anomalous scattering substructures from SAD data of protein crystals	1
Operando diagnostics of cathode materials based on novel sodium iron titanites	1
Exploring structural implications of diphosphinamine ligands in medicine and catalysis	1
Tetrel bond: dipyridyl methylene as a donor site	1
Incorporating HT-SAXS into drug-discovery pipelines	1
Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4 − units into supramolecular anionic polymers	1
Magnetic properties in new half-Heusler-type compound	0
Structural study of phenylperimidines with potential applications as corrosion inhibitors	0
Dissecting the specificity of a TCR-mimic antibody targeting TP53 R175H mutation-derived neoantigen	0
Zirconium hydroxide: towards facile room-temperature synthesis of Zr-based metal–organic frameworks	0
MqsA antitoxin degradation is regulated by zinc occupancy and oxidation	0
NSF's ChemMatCARS Advanced Crystallography Program – a dedicated advanced small-molecule crystallography beamline	0
Scanning mapping of biological tissues using scattering contrast	0
Structural studies of the conjugative entry exclusion protein from the F and R100 plasmids, TraG	0
Introduction to 'What can and can't we see?'	0