Results 321 to 330 of about 16,813,404 (391)

Intramolecular Down‐ and Up‐Conversion in Dimeric Tetracene Complexes Centered via Platinum(II) and Palladium(II)

Advanced Functional Materials, EarlyView.
Metal‐tetracene dimeric complexes are synthesized through the pyridyl coordination to either Pt(II) or Pd(II). Photophysical properties are systematically compared as a function of the metal using steady‐state and time‐resolved spectroscopy. The Pt(II) dimer exhibits efficient intramolecular singlet fission and subsequent intramolecular up‐conversion ...
Yifan Bo, Yuxuan Hou, Melchor Matabuena, Rik R. Tykwinski, Dirk M. Guldi   +4 more
wiley   +1 more source

Combinatorial ab initio calculations and core spectroscopy unravel the electronic structure of nickel cobalt manganese oxide. [PDF]

Sci Rep
Reents T, Kataev E, Duarte-Ruiz D, Wilks RG, Garcia-Diez R, Bär M, Cocchi C.   +6 more
europepmc   +1 more source

Temperature-Dependent ²⁰⁷Pb Nuclear Magnetic Resonance Spectroscopy: A Spectroscopic Probe for the Local Electronic Structure of Lead Halide Perovskites. [PDF]

Chem Mater
Sabisch S, Aebli M, Kanak A, Morad V, Boehme SC, Wörle M, Feld LG, Copéret C, Kovalenko MV.   +8 more
europepmc   +1 more source

Valence Electronic Structure of Interfacial Phenol in Water Droplets. [PDF]

J Phys Chem A
Heitland J, Lee JC, Ban L, Abma GL, Fortune WG, Fielding HH, Yoder BL, Signorell R.   +7 more
europepmc   +1 more source

Impact of Confined Water on the Electronic Structure of the SiO₂ and WS₂ Interface. [PDF]

ACS Appl Mater Interfaces
Milton KL, Shluger A.
europepmc   +1 more source

Generalizing deep learning electronic structure calculation to the plane-wave basis. [PDF]

Nat Comput Sci
Gong X, Louie SG, Duan W, Xu Y.
europepmc   +1 more source

Tuning Electronic Structure and Optical Properties of Monolayered h-BN by Doping C, Cu and Al. [PDF]

Molecules
Li Q, Gao T, Zhang K, Che X, Ni G.
europepmc   +1 more source

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r2SCAN-3c: A "Swiss army knife" composite electronic-structure method.

Journal of Chemical Physics, 2021
The recently proposed r2SCAN meta-generalized-gradient approximation (mGGA) of Furness and co-workers is used to construct an efficient composite electronic-structure method termed r2SCAN-3c.
S. Grimme, A. Hansen, S. Ehlert, J. Mewes   +3 more
semanticscholar   +1 more source

Electronic Structure Modeling of Metal–Organic Frameworks

Chemical Reviews, 2020
Owing to their molecular building blocks, yet highly crystalline nature, metal-organic frameworks (MOFs) sit at the interface between molecule and material.
Jenna L Mancuso, Austin M Mroz, Khoa N Le   +2 more
exaly   +2 more sources

Electronic-structure methods for twisted moiré layers

Nature Reviews Materials, 2020
Stephen Carr, Shiang Fang, Efthimios Kaxiras   +2 more
exaly   +2 more sources