Results 241 to 250 of about 515,767 (328)
DFT-CES2: Quantum Mechanics Based Embedding for Mean-Field QM/MM of Solid-Liquid Interfaces. [PDF]
Jang T+4 more
europepmc +1 more source
Design of oversampled uniform DFT filter banks with delay specification using quadratic optimization
Jan Mark de Haan+3 more
openalex +2 more sources
Tuning the Hydrogen Bond Network Inside the Helmholtz Plane for Industrial Hydrogen Evolution
The hydrogen bond network within the Helmholtz plane, a key component affecting the hydrogen evolution kinetics, remains far from having a consensus owing to the lack of fundamental understanding. Herein, it is discovered that the introduction of the atomic electric field generated by the weak Ru─Ga bonds can further improve the proportion of 4 ...
Xinyu Chen+9 more
wiley +1 more source
Performance of Density Functional Approximations in Calculations of Electronic Two-Photon Transition Strengths of Fluorescent Dyes. [PDF]
Chołuj M.
europepmc +1 more source
MXene dervied CoFe composites show increased initial Oxygen Evolution Reaction (OER) activity compared to the pure CoFe and MXene in an Anion Exchange Membrane device. Vanadium vacancies in the MXene plays a role in increased OER activity and hinders Fe leaching in the AEM device over using the pure V2C MXene as a support material for the CoFe ...
Can Kaplan+16 more
wiley +1 more source
A self‐sustaining solar photoelectrochemical cell (SS‐PEC) is developed to recover uranium from aqueous UO22+ with concurrent organic oxidation and electricity production. The monolithical photoanode directly captures electrons from organic compounds, leading to the oxidation of organic compounds and the decomposition of uranium‐organic complexes ...
Yumei Wang+7 more
wiley +1 more source
Automated Pynta-Based Curriculum for ML-Accelerated Calculation of Transition States. [PDF]
Price T+4 more
europepmc +1 more source
Applying the DFT representation for describing the order-chaos transition in Hénon mapping dynamics
Carlos R. Fadragas+2 more
openalex +2 more sources
Electrolyte Engineering Strategy with Catecholate Type Additive Enabled Ultradurable Zn Anode
A catecholate‐type molecule is proposed as a multifunctional electrolyte additive, providing a strong buffering ability as well as homogeneous (101)‐textured electroplating morphology. The modified Zn anode exhibits a remarkable rate capability, extraordinary reversibility, and superior cyclic stability.
Wenyu Liang+9 more
wiley +1 more source