Results 21 to 30 of about 4,874,213 (359)

Direct Observation of Molecular Orbitals Using Synchrotron X-ray Diffraction

Crystals, 2020
The physical properties of molecular crystals are governed by the frontier orbitals of molecules. A molecular orbital, which is formed by superposing the atomic orbitals of constituent elements, has complicated degrees of freedom in the crystal because ...
Shunsuke Kitou, Yuto Hosogi, Ryo Kitaura, Toshio Naito, Toshikazu Nakamura, Hiroshi Sawa   +5 more
doaj   +1 more source

Fragment Localized Molecular Orbitals

Journal of Chemical Theory and Computation, 2022
We introduce the concept of fragment localized molecular orbitals (FLMOs), which are Hartree-Fock molecular orbitals localized in specific fragments constituting a molecular system. In physical terms, we minimize the local electronic energies of the different fragments, at the cost of maximizing the repulsion between them.
Giovannini, Tommaso, Koch, Henrik
openaire   +4 more sources

High Efficiency Polymer Solar Cells with Efficient Hole Transfer at Zero Highest Occupied Molecular Orbital Offset between Methylated Polymer Donor and Brominated Acceptor.

Journal of the American Chemical Society, 2020
Achieving efficient charge transfer at small frontier molecular orbital offsets between donor and acceptor is crucial for high performance polymer solar cells (PSCs).
Chenkai Sun, Shucheng Qin, Rui Wang, Shanshan Chen, Fei Pan, Beibei Qiu, Ziya Shang, L. Meng, Chunfeng Zhang, M. Xiao, Changduk Yang, Yongfang Li   +11 more
semanticscholar   +1 more source

Detection of mutations in SF3B1, EIF1AX and GNAQ in primary orbital melanoma by candidate gene analysis

BMC Cancer, 2018
Background Ocular melanoma is a rare but often deadly malignancy that arises in the uvea (commonest primary site), conjunctiva or the orbit. Primary orbital melanoma (POM) is exceedingly rare, with approximately 60 cases reported to date.
Anna M. Rose, Rong Luo, Utsav K. Radia, Helen Kalirai, Sophie Thornton, Philip J. Luthert, Channa N. Jayasena, David H. Verity, Sarah E. Coupland, Geoffrey E. Rose   +9 more
doaj   +1 more source

Chlorophylls - natural solar cells [PDF]

, 2011
A molecular modeling study was conducted on a series of six natural occurring chlorophylls. Quantum chemistry calculated orbital energies were used to estimate frequency of transitions between occupied molecular orbital and unoccupied molecular orbital ...
Balan, Mugur C., Bolboaca, Sorana D., Jantschi, Lorentz, Sestras, Radu E.   +3 more
core   +3 more sources

Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis. [PDF]

Journal of Chemical Theory and Computation, 2018
We present a machine learning (ML) method for predicting electronic structure correlation energies using Hartree-Fock input. The total correlation energy is expressed in terms of individual and pair contributions from occupied molecular orbitals, and ...
Matthew Welborn, Lixue Cheng, Thomas F. Miller   +2 more
semanticscholar   +1 more source

Iteration Scheme for Solving the System of Coupled Integro-Differential Equations for Excited and Ionized States of Molecular Systems

Algorithms, 2017
Investigation of the interaction of electromagnetic radiation with molecular systems provides most of the information on their structure and properties.
Anton Kasprzhitskii, Georgy Lazorenko, Victor Yavna   +2 more
doaj   +1 more source

Janus-Type AIE Fluorophores: Synthesis and Properties of π-Extended Coumarin-Bearing Triskelions

Molecules, 2022
Janus-type triskelion-shaped fluorophores comprising coumarins bearing various electron-donating substituents (1aad, 1add, 1ccd, and 1cdd) were successfully synthesized via an intramolecular Ullmann coupling.
Masafumi Ueda, Mirai Kokubun, Nao Yanagi, Norifumi Yamamoto, Yasuhiro Mazaki   +4 more
doaj   +1 more source

First-principles study of the switching mechanism of [2]catenane molecular electronic devices [PDF]

, 2005
We present a first-principles study of the coherent charge transport properties of bistable [2]catenane molecular monolayers sandwiched between Au(111) electrodes.
Goddard, William A., III, Jang, Seung Soon, Jang, Yun Hee, Kim, Yong-Hoon   +3 more
core   +1 more source

Oxygen vacancy-induced magnetic moment in edge-sharing CuO2 chains of Li2CuO2−δ

New Journal of Physics, 2017
Li _2 CuO _2 is a typical charge transfer insulator with CuO _2 chains that are composed of edge-shared CuO _4 plaquettes. The existence of oxygen vacancies for single crystals prepared under various oxygen partial pressures has been confirmed by the ...
G J Shu, J C Tian, C K Lin, M Hayashi, S C Liou, W T Chen, Deniz P Wong, H L Liou, F C Chou   +8 more
doaj   +1 more source