Advanced Functional Materials, EarlyView.This review provides an in‐depth understanding of all theoretical reaction mechanisms to date concerning zinc–iodine batteries. It revisits the inherent issues and solutions of zinc–iodine batteries from the perspective of industrial application. By integrating existing examples of energy storage applications, it identifies the challenges faced on the ...
Haokun Wen +10 more
wiley +1 more source
DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid-Liquid Interfaces. [PDF]
JACS AuJang T +4 more
europepmc +1 more source
Reaction between N-Alkylhydroxylamines and Chiral Enoate Esters: More Experimental Evidence for a Cycloaddition-like Process, a Rationale Based on DFT Theoretical Calculations, and Stereoselective Synthesis of New Enantiopure β-Amino Acids [PDF]
, 2002 Albertina G. Moglioni +6 more
openalex +1 more source
Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications
Advanced Functional Materials, EarlyView.Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai +8 more
wiley +1 more source
Automated Pynta-Based Curriculum for ML-Accelerated Calculation of Transition States. [PDF]
J Phys Chem C Nanomater InterfacesPrice T +4 more
europepmc +1 more source
Identification and Reversible Optical Switching of NV+ Centers in Diamond
Advanced Functional Materials, EarlyView.NV+ centers in diamond are predicted to coexist with NV0 and NV– centers, but direct experimental confirmation remains challenging. Using positron annihilation spectroscopy with in situ light illumination, a charge transition NV+/0 is observed at 1.234(8) eV.
Marcel Dickmann +13 more
wiley +1 more source
Machine learning and DFT database for C-H dissociation on single-atom alloy surfaces in methane decomposition. [PDF]
Sci DataWang H, Sun J, Li Y, Deng W.
europepmc +1 more source
Comparison of DFT with <i>Ab initio</i> Method on the Study of Intermolecular Interaction of (CH<sub>3</sub>ONO<sub>2</sub>)<sub>2</sub> [PDF]
, 2002 Jin‐Zhi Tan +3 more
openalex +1 more source
Compositing Effect Leads to Extraordinary Performance in GeSe‐Based Thermoelectrics
Advanced Functional Materials, EarlyView.Rhombohedral GeSe is rationally designed with (GeSe)0.9(AgBiTe2)0.1‐1.5 mol.% SnSe, achieving a peak ZT of 1.31 at 623 K. Forming a composite with SnSe establishes interfaces with strong phonon scattering and weak electron scattering. Multiscale defects lead to an ultra‐low lattice thermal conductivity (0.26 W m−1 K−1), approaching the amorphous limit.
Min Zhang +14 more
wiley +1 more source
IMPRESSION generation 2 - accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT. [PDF]
Chem SciYiu C +7 more
europepmc +1 more source