Results 141 to 150 of about 154,006 (199)

Deciphering unusually large modulations in two related organic hydroxy channel structures

Acta Crystallographica Section B, Volume 82, Issue 4, Page 375-390, August 2026.
Two related organic hydroxy‐channel compounds are shown to have unusually large structural modulations.The incommensurately modulated structures of two related organic hydroxy‐channel compounds [(R)‐1‐(1,3‐dihydroxypropan‐2‐yl)‐3‐(octan‐2‐yl)urea, 1; 1‐(1,3‐dihydroxypropan‐2‐yl)‐3‐octylurea, 2] have been determined and compared to the structure of a ...
Arie van der Lee, Ioan Stroia, Li-Bo Huang, Erol Licsandru, Istvan Kocsis, Mihail Deleanu, Christian Hübschle, Mihail Barboiu, Olivier Pérez   +8 more
wiley   +1 more source

High‐pressure and high‐temperature polymorphism of Na2CO3 up to 10 GPa

Acta Crystallographica Section B, Volume 82, Issue 4, Page 410-415, August 2026.
Two new high‐pressure phases, ϵ and ϵ‐II, observed during in situ experiments, complete the high‐pressure phase diagram of Na2CO3 and show that both the incommensurate γ phase and the ϵ phase are stable over a wider pressure–temperature range under mantle‐relevant conditions.We report two new high‐pressure polymorphs of sodium carbonate, ϵ and ϵ‐II ...
Benedetta Chrappan Soldavini, Marco Merlini, Chiara Mangano, Davide Comboni, Wilson Crichton, Michael Hanfland   +5 more
wiley   +1 more source

Longitudinal dataset of journal data sharing policies across 22 disciplines for 2014 2019 and 2023. [PDF]

Sci Data
Ikeuchi U.
europepmc   +1 more source

Interaction Analysis using the Cambridge Structural Database – rapid access to intermolecular hydrogen‐bond frequencies and uses for coformer selection

Acta Crystallographica Section B, Volume 82, Issue 4, Page 391-398, August 2026.
We describe a coformer selection tool that uses knowledge of functional group interactions found in the Cambridge Structural Database to quickly identify complementary molecules to the target.A new methodology to perform virtual coformer screening, utilising data gathered on hydrogen‐bonding interactions present in the organic subset of the Cambridge ...
Joanna S. Stevens, Andrew G. P. Maloney, Elna Pidcock   +2 more
wiley   +1 more source

Mapping structure–property relationships in a 6‐oxo‐verdazyl radical by variable pressure crystallography and density functional theory

Acta Crystallographica Section B, Volume 82, Issue 4, Page 416-432, August 2026.
For the first time, the structural response to pressure of a verdazyl radical crystal has been studied. Computational modelling revealed changes in electronic and magnetic properties as a result of a structural phase transition.The response of the 1,5‐tolyl‐3‐phenyl‐6‐oxo‐verdazyl radical (pTolOV) to pressure in the crystalline state has been ...
James R. Brookes, Varshini J. Kumar, Isabelle M. Jones, Aston M. Summers, Stephanie A. Bird, Paul J. Low, Stephen A. Moggach, Dino Spagnoli   +7 more
wiley   +1 more source

Coupled intra‐ and inter‐tunnel short‐range order in hollandites: a case study of mannardite Ba[(Ti4+)6(V3+)2]O16

Acta Crystallographica Section B, Volume 82, Issue 4, Page 439-446, August 2026.
Single‐crystal X‐ray diffuse scattering combined with Monte Carlo simulations and 3D‐ΔPDF analysis reveals complex short‐range order in mannardite, involving coupled Ba–Ba interactions within and between tunnels and framework relaxation.Mannardite, Ba[(Ti4+)6(V3+)2]O16, a mineral of the hollandite supergroup, is characterized by a tunnel structure ...
Ella Mara Schmidt, Marta Morana, Cristian Biagioni, Arianna Minelli, Alexei Bosak, Giovanni Orazio Lepore   +5 more
wiley   +1 more source

Masthead: (View 4/2026)

VIEW, Volume 7, Issue 4, August 2026.
wiley   +1 more source

Best practices in `0 K' DFT energy calculations on molecular crystal structures

Acta Crystallographica Section C, Volume 82, Issue 8, Page 383-400, August 2026.
This article describes best practices for `zero Kelvin' energy calculations on molecular crystals and is targeted for non‐experts who would like to perform their own calculations or assess the accuracy and validity of such calculations reported in the scientific literature.This article describes best practices for `zero Kelvin' energy calculations on ...
Jacco van de Streek, Erin R. Johnson
wiley   +1 more source