Results 241 to 250 of about 3,719,540 (378)

Information Theory Meets Quantum Chemistry: A Review and Perspective. [PDF]

Entropy (Basel)
Zhao Y, Zhao D, Rong C, Liu S, Ayers PW.
europepmc   +1 more source

Modulating Two‐Photon Absorption in a Pyrene‐Based MOF Series: An In‐Depth Investigation of Structure–Property Relationships

Advanced Functional Materials, EarlyView.
This study investigates H4TBAPy‐based metal–organic frameworks (MOFs) ‐ NU‐1000, NU‐901, SrTBAPy, and BaTBAPy ‐ for multiphoton absorption (MPA) performance. It observes topology‐dependent variations in the 2PA cross‐section, with BaTBAPy exhibiting the highest activity.
Simon N. Deger, Helmy Pacheco Hernandez, Yang Cui, Hongxing Hao, Vanessa Ramm, David C. Mayer, Khai‐Nghi Truong, Roland A. Fischer, Jürgen Hauer, Mariana Kozlowska, Alexander Pöthig   +10 more
wiley   +1 more source

Tuning of the Electronic and Magnetic Properties of GaN Monolayers via Doping with Lanthanide Atoms and by Applying Biaxial Strain. [PDF]

Nanomaterials (Basel)
Wen X, Lei B, Zhang L, Lu H.
europepmc   +1 more source

Properties and nature of Be stars. XX. Binary nature and orbital elements of gamma Cas

, 2000
P. Harmanec, Pevel Habuda, S. Štefl, P. Hadrava, D. Korčáková, P. Koubský, Jiřı́ Krtička, J. Kubát, Petr Škoda, M. Šlechta, M. Wolf   +10 more
openalex   +2 more sources

Chromaticity Control in Light‐Emitting Electrochemical Cells via Thermally Activated Emission in Assemblies of a BN‐Doped Pyrenyl Hydrocarbon

Advanced Functional Materials, EarlyView.
The successful color control in light‐emitting electrochemical cells based on highly emissive green‐emitting BN‐doped polyaromatic hydrocarbon with thermally activated NIR emitting assemblies. Abstract This work outlines the synthesis and photo‐/electro‐luminescent behavior of a new C‐shaped BN‐doped benzenoid hydrocarbon using N‐directed borylation in
Luca M. Cavinato, Marco Franceschini, Laura Caputo, Jean‐Christophe Charlier, Marc de Wergifosse, Davide Bonifazi, Rubén D. Costa   +6 more
wiley   +1 more source

Efficient Multi-Threaded Data Starting Point Matching Method for Space Target Cataloging. [PDF]

Sensors (Basel)
Sun J, Kang Z, Li Z, Fan C.
europepmc   +1 more source

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86).

Journal of Chemical Theory and Computation, 2017
S. Grimme, Christoph Bannwarth, Philip Shushkov   +2 more
semanticscholar   +1 more source

Elements of the Orbit of Comet a, 1884 [PDF]

Monthly Notices of the Royal Astronomical Society, 1884
openaire   +2 more sources

Topological Insulator Layered Bi2Te3 Based 3D‐Printed Nanocarbon Electrode for Rechargeable Aqueous Ammonium‐Ion Battery

Advanced Functional Materials, EarlyView.
In this work, Bi2Te3 is integrated into a 3D‐printed nanocarbon electrode for NH4+ storage. A rocking‐chair battery with CuHCF as the cathode delivers a high energy density of 134.8 Wh kg−1 and a power density of 1800 W kg−1. The design allows easy recovery of carbon additives, promoting sustainability and recyclability in next‐generation aqueous ...
Sunny Nandi, Martin Pumera
wiley   +1 more source

General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems. [PDF]

J Phys Chem A
Leyser da Costa Gouveia T, Lang L, Maganas D, Neese F.   +3 more
europepmc   +1 more source