Results 201 to 210 of about 166,187,075 (240)

Synthesis, Properties, and Enantioseparation of Four-Ring Racemic Smectics. [PDF]

Materials (Basel)
Wojda E, Zając M, Perkowski P, Urbańska M.   +3 more
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

5d Orbital Covalency Controls the High-Pressure Polymorphism of BaO. [PDF]

Chemistry
Kogan S, Alexandrova AN, Morgan HWT.
europepmc   +1 more source

A Descriptor for Non‐Arrhenius Ion Transport Enables Design of Sulfide Superionic Conductors

Angewandte Chemie, EarlyView.
A curated database of sulfide electrolytes reveals widespread non‐Arrhenius ion transport. Meyer–Neldel deviation (MND) quantifies this behavior, distinguishes low‐conductivity and superionic regimes, and guides composition screening. An experimentally validated candidate exhibits room‐temperature conductivity of 7.21 mS cm−1, an apparent activation ...
Han Zhou, Xiaoxuan Chen, Hermann Tempel, Yong Yang, Boryann Liaw, Shicheng Yu, Rüdiger‐A. Eichel   +6 more
wiley   +1 more source

Tuning mesophase topology in hydrogen-bonded liquid crystals <i>via</i> halogen and alkyl chain engineering. [PDF]

RSC Adv
Darweesh AF, Anders C, Alaasar M.
europepmc   +1 more source

Polyproline: A Synthetic Polypeptide With Unique Properties

Angewandte Chemie, EarlyView.
Poly‐L‐proline is a unique polypeptide distinguished by its well‐defined secondary structures and unusual thermal behavior. This mini review highlights recent advances in the synthesis of poly‐L‐proline by N‐carboxyanhydride (NCA) polymerization, the formation of structurally defined architectures and nanostructures, and emerging strategies that ...
Rosanna Le Scouarnec, Josué M. Galindo, Colin Bonduelle, Andreas Heise   +3 more
wiley   +1 more source

Thermodynamic Insights on the Structure-Property Relationships in Substituted Benzenes: Are the Pairwise Interactions in Tri-Substituted Methyl-Nitro-Benzoic Acids Still Valid? [PDF]

Chempluschem
Silva Ferraz JM, Emel'yanenko VN, Zaitsau DH, Samarov AA, Brunetti B, Ciccioli A, Vecchio Ciprioti S, Verevkin SP.   +7 more
europepmc   +1 more source

Record Dissymmetry in Vibrational Optical Activity: Combining Vibronic Coupling and Aggregation in Cobalt(II) Camphorate Complexes

Angewandte Chemie, EarlyView.
The cobalt(II) bis(trifluoroacetylcamphorate) scaffold exhibits versatile coordination chemistry with solvent‐driven ligand exchange and geometrical rearrangements, associated with unique chiroptical properties. Microcrystalline suspension of [Co(tfc)2(CH3CN)2] revealed the largest VCD dissymmetry factor ever reported (g ≈ 0.2 at 1600 cm−1), arising ...
Gianmarco Papi, Massimo Guelfi, Stefano Zacchini, Fabio Marchetti, Gennaro Pescitelli   +4 more
wiley   +1 more source

Molecular recognition of VEGF₁₆₅ by DNA aptamers: insights from an integrated computational framework. [PDF]

RSC Adv
Mohanty B, Munshi P.
europepmc   +1 more source

Short Sb···Sb Contacts in Polymorphic Tris(p‐Tolyl)Antimony: A Hallmark of Organoantimony(III) Solid‐State Chemistry?

Angewandte Chemie, EarlyView.
Discovery of polymorphism in solid tris(p‐tolyl)antimony(III) highlighted short, direct antimony‐antimony contacts, with interatomic separation shorter than the sum of the van der Waals radii, and calculated interaction energy of ca. 26 kJ mol−1 that includes a significant dispersion component.
Imogen Suh, Michael Ferguson, Filip Topić, Fu‐Qiang Gong, Mihails Arhangelskis, Hatem M. Titi, D. Scott Bohle, Vinko Nemec, Levente Kiss, Andrew J. Morris, Cristian Silvestru, Dominik Cinčić, Tomislav Friščić   +12 more
wiley   +1 more source