Results 131 to 140 of about 166,181 (310)

Synthesis and DFT calculation of a novel

, 2015
-INITIO; VIBRATIONAL FREQUENCIES; ELECTRONIC-STRUCTURE; SORPTION-SPECTRA; ORGANIC CATIONS; HARTREE-FOCK; IR In this study, 5,17-di(2-antracenylazo)-25,27-di(ethoxycarbonylmethoxy)-26,28-dihydroxycalix[4]arene has been synthesized from 2-aminoantracene and 25,27-dihydroxy-26,28-diethylacetate calix[4]arene.
Bayrakdar, A, Kart, HH, Elcin, S, Deligoz, H, Karabacak, M   +4 more
openaire   +2 more sources

Rationally Designed Bilayer Passivation Strategy for High‐Performance Vacuum‐Processed Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A bilayer “Anchor‐and‐Seal” passivation strategy using EDAI2 and 4MeO‐PEAI effectively mitigates surface defects in vacuum‐processed perovskite films through synergistic hydrogen bonding and Lewis base coordination. This approach optimizes interfacial energy alignment and suppresses non‐radiative recombination, enabling vacuum‐deposited p‐i‐n ...
Mohammadhossein Kohan, Sang‐Heon Lee, Jaswinder Singh, Sung‐Nam Kwon, Seok‐In Na   +4 more
wiley   +1 more source

Shedding light on reaction mechanisms : structure determination of reactive intermediates and investigation of protein structural dynamics using 2D-IR spectroscopy

, 2013
Detailed knowledge of reaction mechanisms is key to understanding chemical, biological, and biophysical processes. For many reasons, it is desirable to comprehend how a reaction proceeds and what influences the reaction rate and its products.
Meßmer, Andreas T.
core  

Dynamic Proton Activity Regulation via Brønsted Bases Enables Durable and High‐Energy‐Density Zn||MnO2 Batteries

Advanced Functional Materials, EarlyView.
Our study demonstrates Brønsted base‐mediated proton transfer for HOAc dissociation regulation in weakly acidic electrolytes, where imidazole achieves optimal dynamic proton equilibrium‐simultaneously stabilizing Zn anodes and enabling efficient Mn2+/MnO2 conversion.
Wenli Xin, Yu Xiong, Cong Liao, Po Lu, Zhe Wang, Jun Fan, Chunyi Zhi, Nan Li   +7 more
wiley   +1 more source

Higher-order equivariant neural networks for charge density prediction in materials

npj Computational Materials
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing ...
Teddy Koker, Keegan Quigley, Eric Taw, Kevin Tibbetts, Lin Li   +4 more
doaj   +1 more source

Formation of Quasi‐Decoupling Interface on Li‐Metal Anodes in High Donor Electrolyte

Advanced Functional Materials, EarlyView.
Li‐metal anode (LMA) is stabilized by introducing Li2Te2 as an electrolyte additive for Li‐metal batteries. Upon contact with Li, Li2Te2 spontaneously converts to Li2Te, which electronically isolates Li from dimethyl sulfoxide due to its large bandgap and minimal Bader charge transfer.
Hyerim Kim, Sunggun Lim, Shivam Kansara, Jimin Park, Hyoju Lee, Hyokyeong Kang, Soohyung Park, Chihyun Hwang, Hansu Kim, Jang‐Yeon Hwang   +9 more
wiley   +1 more source

DFT Calculation for Adatom Adsorption on Graphene

, 2011
Graphene is well-known to be two-dimensional material made of carbon atoms. Graphene is the basic material to form nanotube, fullerene and graphite. Graphene is a substance that attracts attention not only as parts of the nanocarbons but also for its own interesting electronic and mechanic properties ( T. Ando, A. K. Geim et.al, K.S.
Kengo Nakada, Akira Ishii
openaire   +2 more sources

Solvent Co‐Intercalation Enabled Ca Storage in MoS2 for Ca‐Ion Batteries

Advanced Functional Materials, EarlyView.
Regulating electrolyte solvation levels enables otherwise non‐intercalatable Ca2+ ions to reversibly co‐intercalate into molybdenum disulfide (MoS2) as ether‐solvated species. The intercalation reversibility is strongly governed by solvent chain length, as demonstrated using diethylene glycol dimethyl ether (G2) and tetraethylene glycol dimethyl ether (
Yudong Luo, Matthias Golomb, Yupei Han, Pan He, Neubi Xavier, Wanjun Ren, Yi Lu, Matthew Hopper, Henry R. Tinker, Qiong Cai, Yang Xu   +10 more
wiley   +1 more source

Residual‐Lithium‐to‐LiF Conversion Enables a LiF–Fluorinated Carbon Interphase for Reconstruction‐Resistant Ni‐Rich Cathodes

Advanced Functional Materials, EarlyView.
A fluorine‐rich acrylate monomer (PFHEA) was solvent‐free applied to NCM90 and thermally decomposed under Ar to convert residual lithium into LiF and form a pre‐built LiF/fluorinated amorphous carbon (LiF/FC) interphase. The LiF/FC layer suppresses NiO rock‐salt reconstruction and microcrack propagation, lowers interfacial resistance, and improves Li ...
Pangyu Kim, Juyeon Han, Junhyeok Kim, Younghoon Kim, Eunha Seo, Dain Kim, Jeeyoung Yoo   +6 more
wiley   +1 more source

DFT calculations of solids using WIEN2k

, 2003
The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW)+local orbitals (lo) method, one among the most ...
Schwarz, Karlheinz
core