Results 161 to 170 of about 78,220 (312)

Halogen bonds between ligands and proteins: Can we use them in validation? [PDF]

Protein Sci
de Vries I, Tsiompanaki G, Perrakis A, Joosten RP.   +3 more
europepmc   +1 more source

Electron‐Phonon Interactions Facilitating Large Polaron‐Related Charge‐Carrier Dynamics for Efficient Perovskite Nanocrystal Solar Cells

Advanced Science, EarlyView.
We developed a custom‐synthesized ligand, 2‐thiophenepropenammonium iodide, to exchange the native ligands capped on inorganic perovskite nanocrystals (NCs), and identified that the significantly decreased strength of electron‐phonon interaction benefited the charge‐carrier dynamics in their assembled films.
Wei Guo, Jinfei Dai, Shuaiqi He, Lin Yang, Yanni He, Jianing Duan, Hanlin Cen, Xiaolong Yang, Fang Yuan, Jingrui Li, Zhaoxin Wu, Liberato Manna, Jun Xi   +12 more
wiley   +1 more source

A QM-AI Approach for the Acceleration of Accurate Assessments of Halogen-π Interactions by Training Neural Networks. [PDF]

J Chem Inf Model
Engelhardt MU, Mier F, Zimmermann MO, Boeckler FM.   +3 more
europepmc   +1 more source

Graph‐Theory Approach to Element Miscibility and Alloy Design

Advanced Science, EarlyView.
Graph and network theory enables pathway toward complex multiscale interactions between different elements for alloy design or interface engineering. Utilizing element's inherent properties and preferential interactivity, favorable mixed material formation, solubility and miscibility can be predicted.
Andrew Martin, Kien Nguyen, Sebastian Zaatini, Michael Lastovich, Bharat Gwalani, Paul Bogdan, Martin M. Thuo   +6 more
wiley   +1 more source

Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding

, 2016
Tore Brinck, Peter Carlqvist, Joakim Halldin Stenlid   +2 more
openalex   +2 more sources

Halogen-Bond-Mediated ¹³C Overhauser Dynamic Nuclear Polarization at 9.4 T

Luming Yang, Tomas Orlando, Marina Bennati   +2 more
openalex   +2 more sources

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

Unsupervised Hierarchical Symbolic Regression for Interpretable Property Modeling in Complex Multi‐Variable Systems

Advanced Science, EarlyView.
UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou, Chengchun Liu, Dongxiao Zhang, Yuntian Chen, Fanyang Mo   +4 more
wiley   +1 more source

Control of Conical Intersection Dynamics in CF₃I Photodissociation via Halogen Bonding. [PDF]

JACS Au
Yan D, Zhang H, Li F, Yang M, Liu J, Ma Y, Xu A, Zhou T, Yang M, Zhou M, Wang F.   +10 more
europepmc   +1 more source

Regioisomeric Effects on Enhancing p‐Type Characteristics of Self‐Assembled Molecules in Inverted Perovskite Solar Cells

Advanced Science, EarlyView.
Regioisomeric effects are a critical design parameter in self‐assembled monolyaer (SAM) engineering, underscoring their importance for optimizing buried interface properties and advancing the performance and stability of inverted perovskite solar cells.
Myeong‐Ho Hong, Sanwan Liu, Seong Chan Cho, Seung‐Joo Chang, Sang Uck Lee, Nam‐Gyu Park   +5 more
wiley   +1 more source