Results 191 to 200 of about 527,698 (329)

Generalising the simultaneous computation of the DFTs of two real sequences using a single N-point DFT [PDF]

, 2002
Vítor Silva, Fernando Perdigão
openalex   +1 more source

Excited State Modulation in Carbene‐Metal‐Amides to Design Fast and Bright Blue Delayed Fluorescence

Advanced Functional Materials, EarlyView.
Gold‐centered carbene‐metal amide (CMA) materials with carbonyl‐group substitution on the amide donor ligand. Molecular design ensures that the charge transfer (CT) state is lower in energy than the locally excited (3LE) states. The energy difference between CT and LE states controls the rate of the delayed fluorescence.
Charlotte Riley, Nguyen Le Phuoc, Mikko Linnolahti, Alexander S. Romanov   +3 more
wiley   +1 more source

DFT+U investigation of local configurations and oxidation states of Cr in Cr-doped UO₂. [PDF]

Commun Chem
Gascoin M, Romanova M, Njifon IC, Freyss M.   +3 more
europepmc   +1 more source

DFT Study of the Pentene Radical Cations: Molecular and Hyperfine Structures [PDF]

, 2002
Yanying Zhao, Ya‐Jun Liu, Zheng Shijun, Huang Ming-Bao, Lingpeng Meng   +4 more
openalex   +1 more source

Controlled Aggregation of Pyrene‐Based Supramolecular Nanostructures for Light‐Driven Switchable H2 or H2O2 Production

Advanced Functional Materials, EarlyView.
This work reports the self‐assembly of a pyrene derivative into two distinct nanostructures and their application in visible‐light photocatalysis. The two nanostructures exhibit completely different yet complementary photocatalytic activities, promoting either H2 or H2O2 evolution.
Marianna Barbieri, Matilde Doardo, Ilaria Fortunati, Anna Fortunato, Elisabetta Collini, Francesca Arcudi, Luka Ðorđević   +6 more
wiley   +1 more source

Fisher Information Density Functional Theory. [PDF]

J Comput Chem
Nagy Á.
europepmc   +1 more source

The C-H Bond Dissociation Enthalpies and Estimation of the Kinetics of Hydrogen Abstraction by OH radical for Fluorinated Formates: A DFT Study

, 2001
Shingo Urata, Tadafumi Uchimaru, Asit K. Chandra, Akira Takada, Akira Sekiya   +4 more
openalex   +2 more sources

Real-number DFT codes on a fading channel [PDF]

, 2002
Jiun Shiu, Ja‐Ling Wu
openalex   +1 more source

Composition and Resulting Band Alignment at the TiO2/InP Heterointerface: A Fundamental Study Combining Photoemission Spectroscopy and Theory

Advanced Functional Materials, EarlyView.
The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour, Muhammad Nawaz Qaisrani, Christian Höhn, Johannes Laurenz Wolf, Negin Mogharehabed, Jennifer Velazquez Rojas, Wolfram Jaegermann, Erich Runge, Roel van de Krol, Thomas Hannappel, Christian Dreßler, Agnieszka Paszuk   +11 more
wiley   +1 more source

Synergistic inhibitive effect of a hybrid zinc oxide-benzalkonium chloride composite on the corrosion of carbon steel in a sulfuric acidic solution

Green Processing and Synthesis, 2023
AlBeladi Muntathir, Geesi Mohammed H., Riadi Yassine, Alahiane Mustapha, Aljohani Talal A., Berisha Avni, Reka Arianit, Kaiba Abdellah, Ouerghi Oussama   +8 more
doaj   +1 more source