Acta Crystallographica Section B-Structural Science Crystal Engineerin

(The TQCC of Acta Crystallographica Section B-Structural Science Crystal Engineerin is 4. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
A half-salamo-based pyridine-containing ligand and its novel NiII complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirsh42
Czochralski growth of mixed cubic sesquioxide crystals in the ternary system Lu2O3–Sc2O3–Y2O326
Polyoxometalate clusters in minerals: review and complexity analysis25
Melting points of one- and two-component molecular crystals as effective characteristics for rational design of pharmaceutical systems24
A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction22
ChemEnv: a fast and robust coordination environment identification tool21
Single crystals of ferroelectric lithium niobate–tantalate LiNb1–x Ta x 21
Synthesis, crystal structure and structure–property relations of strontium orthocarbonate, Sr2CO418
Flux growth, structure refinement and Mössbauer studies of Fe1– x 16
Developing orbital-free quantum crystallography: the local potentials and associated partial charge densities14
Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles14
Orbital-free quantum crystallography: view on forces in crystals14
X-ray constrained wavefunctions based on Hirshfeld atoms. I. Method and review13
Seven new metal–organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties13
A survey of thermal expansion coefficients for organic molecular crystals in the Cambridge Structural Database13
Mechanical behavior and phase change of alkali-silica reaction products under hydrostatic compression12
A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity12
Identifying and characterizing translationally modulated molecular crystal structures11
X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate10
Crystal structure of copper perchlorophthalocyanine analysed by 3D electron diffraction10
Phase transition in an organic ferroelectric: glycinium phosphite, with and without X-ray radiation damage10
Bonding features in Appel's salt from the orbital-free quantum crystallographic perspective9
On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide–water system9
Polymorphism and surface diversity arising from stress-induced transformations – the case of multicomponent forms of carbamazepine9
Bone hierarchical structure: spatial variation across length scales9
Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds9
Fine details of crystal structure and atomic vibrations in YbB12with a metal–insulator transition9
The classification of 1D `perovskites'9
Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer9
Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12: an in situ temperature-dependence investigation (2.5 ≤ 8
Crystal design by CH...N and N...N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds8
HAR, TAAM and BODD refinements of model crystal structures using Cu Kα and Mo Kα X-ray diffraction data8
Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [OM4]n+and [OM5]n8
AB-stacked nanosheet-based hexagonal boron nitride8
X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations8
Variations of quantum electronic pressure under the external compression in crystals with halogen bonds assembled in Cl3-, Br3-, I3-synthons8
Pressure-induced Pb–Pb bonding and phase transition in Pb2SnO48
Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone8
The role of local heteropolyhedral substitutions in the stoichiometry, topological characteristics and ion-migration paths in the eudialyte-related structures: a quantitative analysis8
On the transfer of theoretical multipole parameters for restoring static electron density and revealing and treating atomic anharmonic motion. Features of chemical bonding in crystals of an isocyanuri7
Mechanistic insights into defect generation and tuning of optical properties in Zn1−xFexAl2O4(0.01 ≤x≤ 0.40) nanocrystals7
Fast crystal growth of amorphous nimesulide: implication of surface effects7
X-ray diffraction study of the atomic interactions, anharmonic displacements and inner-crystal field in orthorhombic KNbO37
Self-assembling of three rare structurally various homomultinuclear CuII complexes derived from a bis(salamo)-based multioxime ligand7
Low-temperature investigation of natural iron-rich oxoborates vonsenite and hulsite: thermal deformations of crystal structure, strong negative thermal expansion and cascades of magnetic transitions7
Revisiting stacking interactions in tetrathiafulvalene and selected derivatives using tight-binding quantum chemical calculations and local coupled-cluster method6
The influence of refinement strategies on the wavefunctions derived from an experiment6
Charge density analysis of abiraterone acetate6
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions6
X-ray diffraction and Mössbauer spectroscopy study of oxoborate azoproite (Mg,Fe2+)2(Fe3+,Ti,Mg,Al)O2(BO3): an in situ temperature-depende6
Preliminary observations of the interplay of radiation damage with spin crossover6
Polytypism in mcalpineite: a study of natural and synthetic Cu3TeO66
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure6
A new linear phenyloxazole–benzothiadiazole luminophore: crystal growth, structure and fluorescence properties6
Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies6
Structures and phase transitions in barium sodium niobate tungsten bronze (BNN)6
Monoclinic SmAl3(BO3)4: synthesis, structural and spectroscopic properties6
Structure of boehmite-derived γ-alumina and its transformation mechanism revealed by electron crystallography6
Structural and optical characterization of Er-doped CaMoO4down-converting phosphors6
σ-Hole interactions in small-molecule compounds containing divalent sulfur groups R 1—S—R 25
A general model for the crystal structure of orthorhombic martensite in Ti alloys5
The effective volumes of waters of crystallization: general organic solids5
Remarks on X-ray constrained/restrained wavefunction fitting5
Hydrogen-bond directionality and symmetry in [C(O)NH](N)2P(O)-based structures: a comparison between X-ray crystallography data and neutron-normalized values, and evaluation of reliability5
Positron lifetime spectroscopy of defect structures in Cd1–x Zn x Te mixed crystals grown by vertical Bridg5
New cubic cluster phases in the Mg–Ni–Ga system5
π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis5
0D to 3D PrIII metal–organic networks crystal engineered for optimal iodine adsorption5
Nickel(II) complexes based on L-amino-acid-derived ligands: synthesis, characterization and study of the role of the supramolecular structure in carbon dioxide capture5
Crystal structure of bismuth-containing NdFe3(BO3)4 in the temperature range 20–500 K5
High-pressure and environment effects in selenourea and its labile crystal field around molecules5
Cation distribution in Cu2ZnSnSe4, Cu2FeSnS4and Cu2ZnSiSe4by multiple-edge anomalous diffraction5
Solid-state electronegativity of atoms: new approaches5
The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative5
Clarification of the ordering of intercalated Fe atoms in Fe x TiS2 and its effect on the magnetic properties4
Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-ΔPDFs) of yttria-stabilized zirconia4
Dynamics and disorder: on the stability of pyrazinamide polymorphs4
Structure of lithium tellurite and vanadium lithium tellurite glasses by high-energy X-ray and neutron diffraction4
Structure–property relationships of molecular shape and orientation with compression and expansion of xylitol4
Morphology of the GdVO4crystal: first-principles studies4
Site-occupancy scheme in disordered Ca3RE2(BO3)4: a dependence on rare-earth (RE) ionic radius4
Comparative study of conventional and synchrotron X-ray electron densities on molecular crystals4
Crystal structures and phase transitions of imidazolium hypodiphosphates4
Crystal structure of the high-P polymorph of Ca2B6O6(OH)10·2(H2O) (meyerhofferite)4
Twinning in SnO2-based ceramics doped with CoO and Nb2O5: morphology of multiple twins revealed by electron backscatter diffraction4
Interpreting the different emissive properties of cyclic triimidazole-based CuI and AgI coordination polymers: a QTAIM and IQA study4
Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties4
Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS54
Thermal expansion and phase transformation in the rare earth di-titanate (R2Ti2O7) system4
The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene4
Crystal structures4
A cocrystal of L-ascorbic acid with picolinic acid: the role of O—H...O, N—H...O and C—H...O hydrogen bonds and L-ascorbic acid conformation in structure stabilization4
K(Na,K)Na2[Cu2(SO4)4]: a new highly porous anhydrous sulfate and evaluation of possible ion migration pathways4
Dynamic simulation of orientational disorder in organic crystals: methyl groups, trifluoromethyl groups and whole molecules4
The crystal structure of Cu2GeSe3 and the structure-types of the I2-IV-VI3 family of semiconducting compounds4