Results 221 to 230 of about 176,963 (294)

Getting the Manifold Right: The Crucial Role of Orbital Resolution in DFT+U for Mixed d-f Electron Compounds. [PDF]

J Chem Theory Comput
Warda K, Macke E, Timrov I, Colombi Ciacchi L, Kowalski PM.   +4 more
europepmc   +1 more source

In Situ Amidation‐Derived Interfacial Modulation for Homogeneous Ultra‐High Nanoparticle Loading Toward Robust and Flexible Piezoelectric Composites

Advanced Functional Materials, EarlyView.
Synergistic interfacial strategy between inorganic ceramic fillers and polymer chains effectively inhibit particle aggregation and interfacial incompatibility. complex covalent and non‐covalent interfacial interactions promote superior uniformity, ultra‐high ceramic filler loading, and strong grain‐to‐grain connectivity, thereby enabling the ...
HakSu Jang, In Beom Heo, Changyeon Baek, Dong Won Jeon, Donghun Lee, Nagamalleswara Rao Alluri, Hyejeong Choi, HyoMin Jeon, SungHoon Kim, Hyunseung Kim, Jihun Choi, Hyun‐Soo Chang, Chang Kyu Jeong, Min‐Ku Lee, Jun Mo Koo, Tiandong Zhang, Geon‐Tae Hwang, Sung Beom Cho, Gyoung‐Ja Lee, Hyeong Min Jin, Kwi‐Il Park   +20 more
wiley   +1 more source

The Role of Surface Science in Electrocatalysis. [PDF]

ACS Catal
Fernández-Vidal J, Koper MTM.
europepmc   +1 more source

Beyond the Edge: Charge‐Transfer Excitons in Organic Donor‐Acceptor Cocrystals

Advanced Functional Materials, EarlyView.
Complex excitonic landscapes in acene–perfluoroacene cocrystals are unveiled by polarization‐resolved optical spectroscopy and many‐body theory. This systematic study of a prototypical model system for weakly interacting donor–acceptor compounds challenges common views of charge‐transfer excitons, providing a refined conceptual framework for ...
Sebastian Anhäuser, Ana M. Valencia, Sergei I. Ivlev, Marc Zeplichal, Andreas Terfort, Caterina Cocchi, Gregor Witte   +6 more
wiley   +1 more source

Adsorption of water on pristine graphene: a van der Waals density functional study with the vdW-C09 approach. [PDF]

J Mol Model
Santos AO, Mendonça BHS, de Moraes EE.
europepmc   +1 more source

Interfacial and Crystallographic Regulation of Zinc Anode via Electric Double Layer Reconstruction for Highly Stable Zn Anode

Advanced Functional Materials, EarlyView.
Trace amounts of perfluoro‐1‐butanesulfonyl fluoride enables the regulation of the Zn/electrolyte interface by the generated zincophilic ─SO3H groups with long hydrophobic ─CF2 tails, which adsorb strongly onto the Zn surface, displace water molecules from the inner Helmholtz plane, and reconstruct the electrical double‐layer structure.
Dinesh Patel, Yimei Chen, Ashwini Kumar Sharma, Xiaolei Wang   +3 more
wiley   +1 more source

An Accurate Alternative to Hybrid Functionals for Germanium: DFT+α. [PDF]

J Phys Chem C Nanomater Interfaces
Abdurrazaq A, Lot R, Jay A, Herrero-Saboya G, Richard N, Martin-Samos L, Hémeryck A, de Gironcoli S.   +7 more
europepmc   +1 more source

Atomic‐Level Ionic Displacement Polarization Enhanced Piezocatalytic Hydrogen Evolution in Covalent Organic Frameworks

Advanced Functional Materials, EarlyView.
Two isomorphic COFs were synthesized and compared, including an amphoteric COF (SQ‐TAPT) and a neutral COF (PDA‐TAPT). The ionic bonds in SQ‐TAPT introduce more Born effective charges, thereby enhancing its ionic displacement polarization. Experimental and theoretical calculations demonstrated that SQ‐TAPT exhibited higher polarity and stronger ...
Ge Yan, Xiaodong Sun, Kailai Zhang, Shuai Zhang, Haijun Hu, Hui Li, Zhenglong Li, Hongwei Huang, Liqun Ye, Jiyang Li, Yunling Liu, Hongge Pan, Tianyi Ma   +12 more
wiley   +1 more source

Combining Density Functional Embedding Theory and DMRG-NEVPT2 to Treat Large Active Spaces: Addressing Electronic Structure Complexity in Single-Atom Alloys. [PDF]

J Chem Theory Comput
Hutchison P, Wei Z, Carter EA.
europepmc   +1 more source

Complexation‐Mediated Diffusion‐Limited Crystal Growth: A General Framework for Anisotropic Crystal Growth in Cu‐Based Perovskites

Advanced Functional Materials, EarlyView.
A Complexation‐Mediated Diffusion‐Limited Growth (CMDLG) framework is established to rationalize the anisotropic growth of lead‐free perovskites. Integrating coordination chemistry with mass transport kinetics, this study theoretically derives and experimentally validates that stable iodocuprate complexes induce a diffusion‐limited regime.
Hyunmin Lee, Mu Geun Son, Thanh Van Vu, Hokyeong Jeong, Joonhee Kang, Youngjong Kang   +5 more
wiley   +1 more source