Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti-lung cancer, and anti-human infectious agent. [PDF]
Heliyon, 2023 Arumugam T +5 more
europepmc +1 more source
How the Porous Transport Layer Dictates Membrane Electrode Assembly Performance of IrO2 Catalysts
Advanced Functional Materials, EarlyView.The Schottky barrier formed at the catalyst | PTL interface critically governs both the initial performance and long‐term durability of the PEMWE, and its magnitude is dictated by the catalyst's work function. This limitation can be resolved by combining a rutile IrO2 core for efficient electron transfer with an amorphous IrOx shell for high surface ...
Hyeseong Jeon +6 more
wiley +1 more source
Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT [PDF]
This work presents a density functional theory (DFT)-based embedding technique for the calculation of optical gaps in ionic solids. The approach partitions the supercell of the ionic solid and embeds a small molecule-like cluster in a periodic ...
Sharma, Manas, Sierka, Marek
core +1 more source
PAMAM and polyester dendrimers as favipiravir nanocarriers: a comparative study using DFT method. [PDF]
J Nanopart Res, 2021 Bazyari-Delavar S +3 more
europepmc +1 more source
Advanced Functional Materials, EarlyView.Iontronic gating in a battery‐inspired device modulates the relative weight of surface‐associated and bulk‐like transport fingerprints in (Bi1‐xSbx)2Te3, resulting in phenomenological valve‐like transport behavior. The strongest WAL‐associated coherent transport signatures emerge near the transport‐defined carrier compensation regime at ultra‐low gate ...
Gabriel Vinicius de Oliveira Silva +5 more
wiley +1 more source
Binding and Degradation Reaction of Hydroxide Ions with Several Quaternary Ammonium Head Groups of Anion Exchange Membranes Investigated by the DFT Method. [PDF]
Molecules, 2022 Karibayev M +4 more
europepmc +1 more source
Self‐Adaptive Gradient Interphase Enables Durable Solid‐State Lithium Metal Batteries
Advanced Functional Materials, EarlyView.This work presents a machine learning‐guided interfacial design that forms a self‐adaptive graded interphase on lithium metal anode. A B105M40 composite interlayer evolves into lithiophilic, porous, and fast‐ion‐conducting phases, enabling intimate contact, dendrite suppression, and uniform lithium deposition.
Hongmin Liu +9 more
wiley +1 more source
Experimental and calculated vibrational frequencies (cm−1) with DFT method.
, 2014 Experimental and calculated vibrational frequencies (cm−1) with DFT method.
Xiao-Hui Xiong (534993) +4 more
core +1 more source
Heteroengineering‐Induced Electronic Reconstruction for Ammonium‐Ion Energy Storage
Advanced Functional Materials, EarlyView.An integrated electronic reconstruction behavior is induced by local heteroengineering on VO2(B) electrode material surface of NH4+ supercapacitor, rationally modulating the electronic structure, enabling enhanced intrinsic conductivity and extra driving force for NH4+ intercalation reaction.
Ji‐Chi Liu +11 more
wiley +1 more source
, 2014 We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes.
Escudero, D. +3 more
core +1 more source