Results 211 to 220 of about 655,640 (396)

Oxygen Defect Engineering of Hexagonal Perovskite Oxides to Boost Catalytic Performance for Aerobic Oxidation of Sulfides to Sulfones

Advanced Functional Materials, EarlyView.
Ru‐substituted hexagonal perovskite SrMnO3, featuring face‐shared oxygen species, is designed as an effective heterogeneous catalyst for the aerobic oxidation of sulfides. The catalyst demonstrates high selectivity to sulfones (>99%) under mild reaction conditions (≥30 °C). Ru substitution promotes oxygen vacancy formation of face‐shared oxygen species
Keiju Wachi, Masashi Makizawa, Takeshi Aihara, Shin Kiyohara, Yu Kumagai, Keigo Kamata   +5 more
wiley   +1 more source

Acceleration without Disruption: DFT Software as a Service [PDF]

arXiv
Density functional theory (DFT) has been a cornerstone in computational chemistry, physics, and materials science for decades, benefiting from advancements in computational power and theoretical methods. This paper introduces a novel, cloud-native application, Accelerated DFT, which offers an order of magnitude acceleration in DFT simulations.
arxiv  

DFT representations of Toeplitz-plus-Hankel Bezoutians with application to fast matrixvector multiplication

, 1998
Georg Heinig, Karla Rost
openalex   +1 more source

Turning on Selective H2S Gas Sensing Activity in Ternary Nickel Tungstate Strongly Correlated Electron System Through Sub‐Gap Band Manipulation

Advanced Functional Materials, EarlyView.
A strongly correlated electron system (SCES) exhibits pronounced insulating behavior due to Coulombic repulsion between cations, which generates a charge gap. This study investigates the tuning of the band structure in NiWO4‐based SCES via Cu doping at substitutional sites and Li doping at interstitial sites.
Seung Yong Lee, Ha Eun Choa, Seung Joon Choi, Chul Oh Park, Gi Hyun Park, June Won Suh, Si Hoon Jeong, Yunseong Ji, Changhyun Jin, Jeong Yun Hwang, Inseo Kim, Jihye Park, Joonho Bang, Myung Sik Choi, Hyo‐Jick Choi, Dong Won Chun, Kimoon Lee, Wooyoung Lee, Kyu Hyoung Lee   +18 more
wiley   +1 more source

Structure and conformational stability of XC(O)OY (X, Y=F and Cl) molecules – ab initio and DFT studies

, 1999
P. Kolandaivel, Sundaram Arulmozhiraja
openalex   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

A Comprehensive DFT API for Scientific Computing [PDF]

, 2001
Ping Tang
openalex   +1 more source

Spectroelectrochemical Determination of Förster Radii for Triplet‐Polaron Quenching in Phosphorescent Organic Light‐Emitting Diodes

Advanced Functional Materials, EarlyView.
Phosphorescent OLEDs suffer from efficiency roll‐off due to triplet‐polaron quenching (TPQ). This study demonstrates for a large set of host‐guest combinations a spectroelectrochemical method to measure the absorption of charged molecules, enabling determining TPQ Förster radii (2.5–4 nm) from the spectral overlap.
Stan E. A. Jaspars, Hiroki Tomita, Clint van Hoesel, Nicolas Daub, René A.J. Janssen, Reinder Coehoorn   +5 more
wiley   +1 more source

NMR AND DFT STUDY ON THE PROTOTROPIC TAUTOMERISM OF 3-METHYL-5-PYRAZOLONE

, 2000
Joel B. Alderete, Julio Belmar, M. Parra, Celia Zúñiga   +3 more
openalex   +1 more source

Computer simulation of defibrillation threshold (DFT) for pre-cordial electrodes replacing the RV electrode [PDF]

, 2001
K.F.A.A. Smits, Marek Malík
openalex   +1 more source