Results 141 to 150 of about 515,767 (328)

Understanding Diastereofacial Selection in Carbohydrate-Based Domino Cycloadditions: Semiempirical and DFT Calculations [PDF]

, 2000
Martı́n Ávalos, Reyes Babiano, José Bravo, Pedro Cintas, José L. Jiménez, Juan C. Palacios, María A. Silva   +6 more
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

Estudio DFT del efecto en la energía superficial de sobrecapas metálicas en semiconductores

, 1969
Jéssica Cuesta, Leonardo Basile, Silvia González   +2 more
openalex   +2 more sources

Diffusion, Excitons and Adsorptivity of H and He atoms on KBr (001) M-center Surface: DFT calculations [PDF]

, 2000
Kh.M. Eid
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

DFT calculations on KTiOPO₄(KTP) used in nonlinear optics [PDF]

, 2000
Karlheinz Schwarz, Peter Blaha, Patrice Delarue, Claude Lecomte, V. Jennings, P. A. Thomas   +5 more
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

GIAO‐HF/DFT calculation of 13C and 15N chemical shifts for studying tautomerism and intramolecular hydrogen bonding in 2,3‐disubstituted quinoxalines [PDF]

, 2000
E. Kleinpeter, L. Hilfert, A. Koch
openalex   +1 more source

Search for Chirality in Hydrogenated Magnesium Nanosilicates: A DFT and TD-DFT Investigation

The Journal of Physical Chemistry A
The formation of silicate grains in the interstellar medium (ISM), especially those containing chiral surfaces such as clinopyroxenes, is poorly understood. Moreover, silicate interactions with various forms of hydrogen-proton (H+), neutral H (HI), and molecular hydrogen (H2) are of high importance as hydrogen comprises >90% of the ISM gas budget, and ...
Kamil B. Stelmach, Catherine A. Dukes, Robin T. Garrod   +2 more
openaire   +2 more sources

Patterned Assembly of Transition Metal Dichalcogenide/Graphene Heterostructures via Direct Laser Writing

Advanced Functional Materials, EarlyView.
The fabrication of patterned transition metal dichalcogenide (TMD)/graphene heterostructures via direct laser writing reveals new interface chemistry and enables efficient, customizable assembly. Selective laser irradiation of functionalized TMD/graphene triggers localized reactions, forming chemically modified interfaces.
Xin Chen, Stefan Wolff, Sofiia Zuieva, Robert Schusterbauer, Rida Shaikh, Christian E. Halbig, Anton Habel, Roland Gillen, Kathrin C. Knirsch, Ievgen Donskyi, Siegfried Eigler, Janina Maultzsch, Andreas Hirsch   +12 more
wiley   +1 more source