Results 121 to 130 of about 46,736 (253)

The interplay between the pyramidalization of carbonyl carbons and the n → π* interactions in biomolecules. [PDF]

Protein Sci
Vitagliano L, Esposito L.
europepmc   +1 more source

The roles of side chains in Y6‐series non‐fullerene acceptors for high‐performance organic solar cells

Bulletin of the Korean Chemical Society, EarlyView.
The development of organic solar cells (OSCs) has been driven by structural modifications of Y6‐series non‐fullerene acceptors. In particular, side‐chain engineering regulates solubility, molecular packing, and energy levels, enabling efficiencies to increase from 15.7% to over 20%.
Peddaboodi Gopikrishna, Bomi Kim, Jongnam Park, BongSoo Kim   +3 more
wiley   +1 more source

TDTAC: a generalized time-dependent torsion angle correlation framework for resolving directional coordination in large biomolecular assemblies. [PDF]

Front Mol Biosci
Escobar Palacio C, Shen T, Chang CA.
europepmc   +1 more source

BODIPY‐based J‐aggregates: From supramolecular chemistry to NIR bioimaging and phototherapies

Bulletin of the Korean Chemical Society, EarlyView.
BODIPY dyes form ordered J‐aggregates through controlled supramolecular self‐assembly, producing narrow, red‐shifted absorption bands with small Stokes shifts. This review highlights design strategies governing J‐aggregation, structure–property relationships, and applications in sensing, bioimaging, and phototherapy, guiding functional BODIPY‐based ...
Pooja Sharma, Yeonkyeong Lee, Youngmi Kim   +2 more
wiley   +1 more source

The Anionic States of Ubiquinone Characterized by Second-Order Approximate Coupled-Cluster Theory. [PDF]

J Comput Chem
Gascón M, Moorby RE, Jagau TC.
europepmc   +1 more source

The Stabilization of High‐Nitrogen Systems: 10 Catenated Nitrogen Chain

Chemistry – A European Journal, EarlyView.
Improving the understanding of high‐nitrogen materials. ABSTRACT High‐nitrogen materials have attracted intense interest in recent decades due to their unique chemical, physical, and biological properties. Stabilizing high‐nitrogen materials is often challenging as they become more unstable with increasing nitrogen catenation and nitrogen mass ...
Nicholas F. Scherschel, Thomas R. Talbot IV, Matthias Zeller, Davin G. Piercey   +3 more
wiley   +1 more source

How Spin Conductive are Oligo(p-phenylenes) in Trityl-Based Biradicals. [PDF]

J Am Chem Soc
Kopp KL, Pellegrini A, Grimme S, Schiemann O.   +3 more
europepmc   +1 more source

Solvent‐Driven Conformational Landscapes of a Tetradentate Schiff Base Ligand and Its Metal Complexes: A Genetic Algorithm–Guided VCD Investigation

Chemistry – A European Journal, EarlyView.
Solvent effects: vibrational circular dichroism (VCD) revealed pronounced solvent‐induced conformational shifts for a tetradentate salen ligand in CDCl3, a solvent generally considered benign. Contrary to the DFT prediction of a single dominant conformer family, quantum cluster growth together with the genetic algorithm guided VCD analysis uncovered ...
Amanda Nhi Tran, Mutasem Alshalalfeh, Colton D. Carlson, Andra Aniţa Radu, Vlad Ţeposu, Joseph Cheramy, Lili Zeng, Hui Zhang, Valentin Paul Nicu, Yunjie Xu   +9 more
wiley   +1 more source

Umbrella Sampling for Excited States Using a Semiempirical Method. [PDF]

JACS Au
Vörös D, Gallmetzer HG, Dietschreit JCB, Mai S, González L.   +4 more
europepmc   +1 more source

Lewis‐Acidic Properties and Catalytic Behavior of Hydroboration‐ and Diolysis‐Derived NHC‐Stabilized Borenium Cations

Chemistry – A European Journal, EarlyView.
A series of thirteen (N‐heterocyclic carbene) NHC‐stabilized borenium cations is synthesized from NHC→BH3 complexes via hydroboration and condensation with diols. The novel compounds are fully characterized. Eight crystal structures are presented. Kinetic and NMR data show how the structural features translate to catalytic activity in hydrosilylation ...
Michał Jakubczyk, Michaela Buziková, Matouš Kloda, Miroslava Litecká, Karel Škoch   +4 more
wiley   +1 more source