Results 291 to 300 of about 4,874,213 (359)

Constructing Charge Transfer Excited State Based on Frontier Molecular Orbital Engineering: Narrowband Green Electroluminescence with High Color Purity and Efficiency.

Angewandte Chemie, 2020
The design and synthesis of organic materials with narrowband emission feature in longer wavelength region beyond 510 nm remain a great challenge. For constructing narrowband green emitters, we propose a unique molecular design strategy based on frontier
Yincai Xu, Chenglong Li, Zhiqiang Li, Qingyang Wang, Xinliang Cai, Jinbei Wei, Yue Wang   +6 more
semanticscholar   +1 more source

Pion molecular orbitals

Physical Review A, 1986
The formation of pion molecular orbitals is investigated theoretically for an isolated system consisting of a pion and two nuclei whose separation corresponds to typical molecular bond lengths. The validity of the Born-Oppenheimer approximation is investigated and confirmed. The effect, not previously studied, of the electrons which are associated with
, Tranquille, , Jackson
openaire   +2 more sources

Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review

, 2020
Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest ...
L. Braga, Daniel H. S. Leal, K. Kuča, T. Ramalho   +3 more
semanticscholar   +1 more source

Highly Efficient Fullerene-Free Organic Solar Cells Operate at Near Zero Highest Occupied Molecular Orbital Offsets.

Journal of the American Chemical Society, 2019
Herein, we investigated a series of fullerene-free organic solar cells (OSCs) based on six different donor:acceptor (D:A) blends with varied highest occupied molecular orbital (HOMO) offsets from -0.05 to 0.21 eV.
Shuixing Li, Lingling Zhan, Chenkai Sun, Haiming Zhu, Guanqing Zhou, Weitao Yang, M. Shi, Chang‐Zhi Li, Jianhui Hou, Yongfang Li, Hongzheng Chen   +10 more
semanticscholar   +1 more source

Fake molecular-orbital calculations

Chemical Physics Letters, 1980
The FAKE method of approximate molecular-orbital calculations is presented and illustrated by application to a number of molecules. The method is of the extended Huckel type but uses accurately computed kinetic-energy matrix elements and avoids scale factors of the Wolfsberg—Helmholtz type.
HARRIS, [No Value], TRAUTWEIN, [No Value], Delhalle, Joseph   +2 more
openaire   +1 more source

Molecular orbital analysis based on fragment molecular orbital scheme

Chemical Physics Letters, 2003
Dipole and quadrupole moments computed in the fragment molecular orbital (FMO) scheme reproduce the results from the full molecular orbital (MO) theory within a few percent error. It is also shown that the FMO molecular orbitals for creating the FMO density matrix of each fragment provide qualitatively correct information on the chemical active sites ...
Hideo Sekino, Yasuo Sengoku, Shinichiro Sugiki, Noriyuki Kurita   +3 more
openaire   +1 more source

Definition of molecular orbitals in fragment molecular orbital method

Chemical Physics Letters, 2002
We propose an explicit definition of molecular orbitals in the fragment molecular orbital (FMO) method. We evaluated the accuracy of this method by using a conventional MO method and the FMO method to compare the calculated molecular orbitals and their orbital energies for four poly glycine molecules.
Yuichi Inadomi, Tatsuya Nakano, Kazuo Kitaura, Umpei Nagashima   +3 more
openaire   +1 more source

Molecular orbital calculation of biomolecules with fragment molecular orbitals

Chemical Physics Letters, 2009
Abstract A new method of calculating molecular orbitals and orbital energy levels of biomolecules is proposed based on the fragment molecular orbital method (FMO), in which a huge biomolecule is first divided into ‘fragments’ for feasible calculation.
Shinji Tsuneyuki, Tomoki Kobori, Kazuto Akagi, Keitaro Sodeyama, Kiyoyuki Terakura, Hidetoshi Fukuyama   +5 more
openaire   +1 more source