Results 91 to 100 of about 4,874,213 (359)

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

Theoretical study of the mixed-orbital charge-transport characteristics of a zigzag-shaped organic semiconductor with a unique HOMO configuration

Applied Physics Express
As for the state-of-art molecular design of organic semiconductors (OSCs), mixed-orbital charge-carrier transport strategy has been proposed recently. Here, the theoretical study of a zigzag-shaped OSC, C _10 –Th–ChDT, with the unique highest occupied ...
Hiroshi Kajiwara, Masato Mitani, Hiroyuki Ishii, Toshihiro Okamoto   +3 more
doaj   +1 more source

Recent developments in the method of different orbitals for different spins [PDF]

Alternate molecular orbital and nonpaired spatial orbital methods compared for conjugate organic ...
Pauncz, R.
core   +1 more source

3D (Bio) Printing Combined Fiber Fabrication Methods for Tissue Engineering Applications: Possibilities and Limitations

Advanced Functional Materials, EarlyView.
Biofabrication aims at providing innovative technologies and tools for the fabrication of tissue‐like constructs for tissue engineering and regenerative medicine applications. By integrating multiple biofabrication technologies, such as 3D (bio) printing with fiber fabrication methods, it would be more realistic to reconstruct native tissue's ...
Waseem Kitana, Indra Apsite, Leonid Ionov   +2 more
wiley   +1 more source

Molecular, quantum computational, electron excitations, molecular surface properties and molecular docking studies on 3-methyl-2-phenylmorpholine

Chemical Physics Impact
The present study used the Density Functional Theory /B3LYP approach utilizing the different basis sets to perform vibrational studies on 3-methyl-2-phenylmorpholine (3M2P).
E. Elamuruguporchelvi, P. Sangeetha, A. Manikandan, Saleem Javed, S. Muthu   +4 more
doaj   +1 more source

Probing orbital symmetry in solution: polarization-dependent resonant inelastic soft x-ray scattering on liquid micro-jet

New Journal of Physics, 2013
Polarization-dependent resonant inelastic x-ray scattering is demonstrated here for liquid acetonitrile, acetone and dimethyl sulfoxide, using the liquid micro-jet technique. Selective excitation to an unoccupied orbital with a specific symmetry at the K-
B Dierker, E Suljoti, K Atak, K M Lange, N Engel, R Golnak, M Dantz, K Hodeck, M Khan, N Kosugi, E F Aziz   +10 more
doaj   +1 more source

Quantum Emitters in Hexagonal Boron Nitride: Principles, Engineering and Applications

Advanced Functional Materials, EarlyView.
Quantum emitters in hexagonal boron nitride have emerged as a promising candidate for quantum information science. This review examines the fundamentals of these quantum emitters, including their level structures, defect engineering, and their possible chemical structures.
Thi Ngoc Anh Mai, Md Shakhawath Hossain, Nhat Minh Nguyen, Yongliang Chen, Chaohao Chen, Xiaoxue Xu, Quang Thang Trinh, Toan Dinh, Toan Trong Tran   +8 more
wiley   +1 more source

NanoMOF‐Based Multilevel Anti‐Counterfeiting by a Combination of Visible and Invisible Photoluminescence and Conductivity

Advanced Functional Materials, EarlyView.
This study presents novel anti‐counterfeiting tags with multilevel security features that utilize additional disguise features. They combine luminescent nanosized Ln‐MOFs with conductive polymers to multifunctional mixed‐matrix membranes and powder composites. The materials exhibit visible/NIR emission and matrix‐based conductivity even as black bodies.
Moritz Maxeiner, Ruben Maile, Murat Cuvalli, Andreas Wolf, Ayisha Komal, Robert Oestreich, Christoph Janiak, Karl Mandel, Alexander Knebel, Klaus Müller‐Buschbaum   +9 more
wiley   +1 more source

Quantum Chemical Study on the Corrosion Inhibition of Some Oxadiazoles

Advances in Materials Science and Engineering, 2015
Quantum chemical calculations based on DFT method were performed on three nitrogen-bearing heterocyclic compounds used as corrosion inhibitors for the mild steel in acid media to determine the relationship between the molecular structure of inhibitors ...
Hong Ju, Li Ding, Can Sun, Jie-jing Chen
doaj   +1 more source

A Simple Three-Parameter Model Potential For Diatomic Systems: From Weakly and Strongly Bound Molecules to Metastable Molecular Ions

, 2005
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly wide range of ...
D. A. McQuarrie, F. Wang, J. Koperski, Jiangbin Gong, Rui-Hua Xie   +4 more
core   +1 more source