Results 341 to 350 of about 764,877 (372)
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Journal of Physical Chemistry A, 2019
The mixed-reference spin-flip time-dependent density functional theory (MRSF- TD-DFT) method eliminates the erroneous spin-contamination of the SF-TD-DFT method- ology while retaining conceptual and practical simplicity of the latter.
Seunghoon Lee +3 more
semanticscholar +1 more source
The mixed-reference spin-flip time-dependent density functional theory (MRSF- TD-DFT) method eliminates the erroneous spin-contamination of the SF-TD-DFT method- ology while retaining conceptual and practical simplicity of the latter.
Seunghoon Lee +3 more
semanticscholar +1 more source
Alloy Digest, 2007
Abstract DFT (drawn filled tube) wire is a composite wire with a metallurgical bond between the core material and the tubing material. The bond develops unique properties for the composite material. Silver is a typical core material, although MP35N and 316LVM are also used.
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Abstract DFT (drawn filled tube) wire is a composite wire with a metallurgical bond between the core material and the tubing material. The bond develops unique properties for the composite material. Silver is a typical core material, although MP35N and 316LVM are also used.
openaire +1 more source
Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison
Journal of Chemical Theory and Computation, 2011The low-energy spectroscopies of Mn(II) and Mn(III) porphyrin (P) complexes were investigated using complete active space and subsequent perturbative treatment (CASPT2) as well as DFT-based calculations. Starting from DFT optimizations of Mn(II)P and Mn(III)PCl using crystallographic data, the CASPT2 results show that whatever the relative position of ...
Kepenekian, Mikaël +5 more
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Accuracy of TD-DFT Geometries: A Fresh Look.
Journal of Chemical Theory and Computation, 2018We benchmark a panel of 48 DFT exchange-correlation functionals in the framework of TD-DFT optimizations of the geometry of valence singlet excited states.
É. Brémond +3 more
semanticscholar +1 more source
Tensor Product DFT Codes vs Standard DFT Codes
IEEE Transactions on Computers, 2019We present a new class of linear error-correcting codes taking numerical data into codewords with numerical symbols. These codes can correct large random numerical errors added to codewords. The goal is for numerical data to be protected directly as numbers whether in storage or transmission.
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4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study
Journal of Molecular ModelingDHP → CS photoconversion was analyzed in terms of electron density redistribution for the first time. The following explanation for the non-recovery of the C4a-C4b bond upon CS relaxation is proposed: during this process, the Coulomb repulsion energy between these pairs of atoms increases by almost one and a half times, and their bonding by an electron
Elizaveta V, Savchenko +1 more
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2014
In a given paper, we report new information concerning electronic structure of the molecular complexes: TMPDA??C??????, Bz???BTPE??C??????, LMG??C??????, and LCV??C??????. As shown, each donor molecule forms several types of shortened Van der Waals contacts with adjacent molecules of fullerene. All complexes can be assigned to semiconductors.
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In a given paper, we report new information concerning electronic structure of the molecular complexes: TMPDA??C??????, Bz???BTPE??C??????, LMG??C??????, and LCV??C??????. As shown, each donor molecule forms several types of shortened Van der Waals contacts with adjacent molecules of fullerene. All complexes can be assigned to semiconductors.
openaire +1 more source