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]

JACS Au
Jang T, Shin SJ, Lim HK, Goddard WA, Kim H.   +4 more
europepmc   +1 more source

Design of oversampled uniform DFT filter banks with delay specification using quadratic optimization

, 2002
Jan Mark de Haan, Nedelko Grbić, Ingvar Claesson, Sven Nordholm   +3 more
openalex   +2 more sources

Tuning the Hydrogen Bond Network Inside the Helmholtz Plane for Industrial Hydrogen Evolution

Advanced Functional Materials, EarlyView.
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, Bianjing Sun, Qun Song, Zengbin Wang, Chenchen Qin, Muhammad Amjad Majeed, Chuntao Chen, Dongping Sun, Kai Zhang, Ming Zhao   +9 more
wiley   +1 more source

Performance of Density Functional Approximations in Calculations of Electronic Two-Photon Transition Strengths of Fluorescent Dyes. [PDF]

J Phys Chem A
Chołuj M.
europepmc   +1 more source

Spectral Calculations with DFT

, 2018
Ataf Ali Altaf, Amin Badshah, Samia Kausar   +2 more
openaire   +4 more sources

Enhancing CoFe Catalysts with V2CTX MXene‐Derived Materials for Anion Exchange Membrane Electrolyzers

Advanced Functional Materials, EarlyView.
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, Karuppasamy Dharmaraj, Thorsten Schultz, Leiqiang Qin, Ningjun Chen, Danielle A. Douglas‐Henry, Bastian Schmiedecke, Merve Buldu‐Akturk, Axel Zuber, Iris Dorbandt, Maximilian Reinhardt, Yael Rodriguez‐Ayllon, Yan Lu, Valeria Nicolosi, Norbert Koch, Johanna Rosen, Michelle P. Browne   +16 more
wiley   +1 more source

Self‐supportive Three‐Way Photoelectrochemical System Achieving Uranium Recycling, Organic Oxidation, and Electricity Generation in Complex Waters

Advanced Functional Materials, EarlyView.
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, Qingming Zeng, Haodong Ji, Rongzhong Wang, Jiachen Wang, Yanjun Wen, Wonyong Choi, Qingyi Zeng   +7 more
wiley   +1 more source

Automated Pynta-Based Curriculum for ML-Accelerated Calculation of Transition States. [PDF]

J Phys Chem C Nanomater Interfaces
Price T, Sivakumar S, Johnson MS, Zádor J, Kulkarni A.   +4 more
europepmc   +1 more source

Applying the DFT representation for describing the order-chaos transition in Hénon mapping dynamics

, 2002
Carlos R. Fadragas, Rubén Orozco‐Morales, Juan V. Lorenzo‐Ginori   +2 more
openalex   +2 more sources

Electrolyte Engineering Strategy with Catecholate Type Additive Enabled Ultradurable Zn Anode

Advanced Functional Materials, EarlyView.
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, Dongyang Li, Rui Zhong, Sirong Tao, Yueming Zhu, Wendong Tan, Rui Xu, Yifei Yuan, Igor Zhitomirsky, Jun Lu   +9 more
wiley   +1 more source