Results 141 to 150 of about 4,478,609 (243)

Constructing High‐Performance PVDF‐Based Piezoelectric Composites via Hydrogen Bond Anchoring Strategy for Flexible Sensing Applications

Transformative Chemistry, EarlyView.
This work proposes a full‐surface hydrogen bonding anchoring strategy to construct a high‐performance piezoelectric sensor for intelligent sensing. ABSTRACT Fluoropolymers are crucial for next‐generation lightweight, portable, and human–computer interactive devices.
Yuying Wu, Si Chen, Zijie Luo, Gang Zhou, Lei Zhu, Xinyuan Zhu, Youfu Wang, Xin Jin   +7 more
wiley   +1 more source

Solvent and hydrogen confinement in molecular capsules-Hirshfeld surface and molecular simulation analysis

, 2011
Hirshfeld surface analysis of the `ordered' inner phase of the molecular capsule complex, [(chloroform)(6)@C-n-butylpyrogallol[4]arene)(6)], provides insight into the intermolecular contacts and orientation of the solvent molecules. Molecular simulations
Jerry L. Atwood, Iyer, K. Swaminathan, Atwood, Jerry L., Dalgarno, Scott J.; id_orcid, Colin L. Raston, Martin, Adam D., Bond, Charles S., Charles S. Bond, K. Swaminathan Iyer, Sobolev, Alexandre N., Boulos, Ramiz A., Adam D. Martin, Ramiz A. Boulos, Scott J. Dalgarno, Raston, Colin L., Alexandre N. Sobolev   +15 more
core   +1 more source

Application of electrostatic and multi‐layer embedding in Hirshfeld atom refinements: a cost‐effective approach for approximating bulk effects in crystalline environments

Journal of Applied Crystallography, EarlyView.
A new efficient embedding mechanism for molecule‐in‐a‐crystal electron‐density calculations during Hirshfeld atom refinement is made available in NoSpherA2 and benchmarked.One of the main advantages of Hirshfeld atom refinement (HAR), besides improved refinement statistics and reduced uncertainties of all derived parameters, is the possibility of ...
Bruno Landeros-Rivera, Florian Kleemiss
wiley   +1 more source

Solvent‐free thallium(I) tetrakis[3,5‐bis(trifluoromethyl)phenyl]borate: crystal structure, supramolecular interactions and anisotropic thermal expansion

Acta Crystallographica Section C, EarlyView.
The solvent‐free structure of the thallium(I) salt of the weakly coordinating anion tetrakis[3,5‐bis(trifluoromethyl)phenyl]borate, Tl[BC32H12F24], exhibits short Tl…F contacts and a supramolecular architecture governed by C—H…F hydrogen bonds and weak F…F and C—F…π interactions.
Johannes Stephan, Lena Schröck, E. Eja Petersen, Romy L. Ettlinger, Alexander Pöthig   +4 more
wiley   +1 more source

Hydrogen bonding in cocrystals of trans‐NiII(hfac)2(H2O)2

Acta Crystallographica Section C, EarlyView.
Two cocrystals of trans‐NiII(hfac)2(H2O)2 containing cocrystallized water or 1,2‐dimethoxybenzene were characterized by single‐crystal X‐ray diffraction. The hydrogen‐bonding networks in each cocrystal were compared to previously reported structures, revealing that NiII(hfac)2(H2O)2 is capable of forming a variety of hydrogen‐bond network motifs ...
Grace L. Clemmer, Caden W. York, Mackenzie G. Gray, Elisabeth M. Fatila, Alex Lovstedt   +4 more
wiley   +1 more source

Partial Atomic Charges, Dipole Moments and Electrostatic Potentials

Journal of Computational Chemistry, Volume 47, Issue 25, September 30, 2026.
Partial atomic charges are essential yet ill‐defined quantities in computational chemistry. We benchmark six population‐analysis methods, including the newly developed DPOD scheme, against dipole‐moment reproduction, electrostatic‐potential accuracy, and chemical transferability across 37 molecules.
Jorge Vega Martín, Daniel G. Trabada, Diego Soler‐Polo, C. Roldán‐Piñero, Jesús I. Mendieta‐Moreno, José Ortega   +5 more
wiley   +1 more source

Precursor Design Principles for Area‐Selective Atomic Layer Deposition of Alumina: Quantifying the Role of Lewis Acidity, Steric Repulsion, and Dimerization in Surface Adsorption

Journal of Computational Chemistry, Volume 47, Issue 23, September 5, 2026.
Key influences on precursor adsorption in AS–ALD. ABSTRACT In atomic layer deposition (ALD), precursor adsorption plays a critical role in determining growth characteristics. This is particularly important in area‐selective ALD (AS‐ALD), where adsorption on the non‐growth surface (NGS) leads to selectivity loss.
Patrick Maue, Douglas L. Miller, Fabian Pieck, Ralf Tonner‐Zech   +3 more
wiley   +1 more source

Water‐Enabled Ultralong Full‐Color Organic Phosphorescence in Hydrogen‐Bonded Frameworks for 4D Encryption and Bio‐Imaging

Advanced Science, Volume 13, Issue 50, 7 September 2026.
Water‐induced quenching challenges organic RTP materials, but a counter‐intuitive strategy employs HOF to encapsulate carbonyl guests, where water functions as a structural reinforcer. This achieves water‐enhanced ultralong RTP with full‐color emission (blue to deep red), overcoming intracellular quenching for high‐signal cellular imaging, alongside 4D
Pengcheng Wu, Zenggang Lin, Lu Yang, Weisheng Liu   +3 more
wiley   +1 more source

Bypassing Pre‐Photoactivation in High‐Barrier Polyamide for Robust and Scalable Organic Persistent Luminescence

Advanced Science, Volume 13, Issue 51, 14 September 2026.
A universal paradigm resolves the trade‐off between ambient stability and barrier properties in organic persistent luminescent (OPL) polymers. By interlocking chromophores within a high‐barrier MXD6 matrix, we achieved no Pre‐photoactivation OPLs with exceptional long‐term stability in water.
Yunlong Yang, Sha Liu, Shilin Bo, Longming Jin, Baijun Tang, Zhiying Guo, Chengtao Gao, Xionggang Wang, Yuejun Liu, Qiang Zheng, Zi Liang Wu   +10 more
wiley   +1 more source

Fluorinated Methylammonium Cation Containing Perovskite Solar Cells With Over 25% Power Conversion Efficiency

Advanced Energy Materials, Volume 16, Issue 35, 16 September 2026.
Fluoromethylammonium iodide (FMAI) is prepared using a facile procedure through a simple nucleophilic reaction between fluoroiodomethane and ammonia in methanol and tested in n‐i‐p perovskite solar cells. FMA+ cation in combination with FA+ and Cs+ cations affords a power conversion efficiency close to 26% with a long‐term operational stability for ...
Justina Mikuciunaite, Bin Ding, Yuxuan Yang, Xiao‐Xin Gao, Vida Valipour, Yong Ding, Negar Ashari Astani, Jan Romano‐deGea, Lindsey E. K. Frederiksen, Farzaneh Fadaei Tirani, Vytautas Getautis, Yi Zhang, Mohammad Khaja Nazeeruddin, Kasparas Rakstys   +13 more
wiley   +1 more source