Distance measures between trees are useful for comparing trees in a systematic manner, and several different distance measures have been proposed. The triplet and quartet distances, for rooted and unrooted trees, respectively, are defined as the number of subsets of three or four leaves, respectively, where the topologies of the induced subtrees differ. These distances can trivially be computed by explicitly enumerating all sets of three or four leaves and testing if the topologies are different, but this leads to time complexities at least of the order n3 or n4 just for enumerating the sets. The different topologies can be counte dimplicitly, however, and in this paper, we review a series of algorithmic improvements that have been used during the last decade to develop more efficient algorithms by exploiting two different strategies for this; one based on dynamic programming and another based oncoloring leaves in one tree and updating a hierarchical decomposition of the other.
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http://dx.doi.org/10.3390/biology2041189 | DOI Listing |
J Chem Theory Comput
January 2025
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
X-ray absorption spectroscopy (XAS) is a powerful method for exploring molecular electronic structure by exciting core electrons into higher unoccupied molecular orbitals. In this study, we present the first integration of the spin-unrestricted similarity-transformed equation-of-motion coupled cluster method (CVS-USTEOM-CCSD) for core-excited and core-ionized states into the ORCA quantum chemistry package. Using the core-valence separation (CVS) approach, we evaluate the accuracy of CVS-USTEOM-CCSD across 13 open-shell organic systems, covering over 20 core excitations with diverse spin multiplicities (doublet, triplet, and quartet).
View Article and Find Full Text PDFNat Chem
January 2025
SAMS Research Group, Université de Strasbourg, CNRS, Institut Charles Sadron UPR 22, Strasbourg, France.
Molecular spin qubits have the advantages of synthetic flexibility and amenability to be tailored to specific applications. Among them, chromophore-radical systems have emerged as appealing qubit candidates. These systems can be initiated by light to form triplet-radical pairs that can result in the formation of quartet states by spin mixing.
View Article and Find Full Text PDFMolecules
December 2024
Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
Endohedral metallo-borospherenes M@B have received considerable attention since the discovery of B in 2014. However, the coordination bonding nature of most of actinide-doped endohedral An@B still remains in dispute or unexplored. Extensive and systematic first-principles theory calculations performed herein unveil the ground states of triplet U@B (, , A), quartet U@B (, , B), quintet Np@B (, , A), sextet Np@B (, , A), septet Pu@B (, , A), octet Am@B (, , A), and octet Cm@B (, , A) at the coupled-cluster with triple excitations CCSD(T) level.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, University of Illinois Chicago, Chicago, Illinois 60607, United States.
Donor-acceptor dyads are promising materials for improving triplet-sensitized photon upconversion due to faster intramolecular energy transfer (ET), which unfortunately competes with charge transfer (CT) dynamics. To circumvent the issue associated with CT, we propose a novel purely organic donor-acceptor dyad, where the CT character is confined within the donor moiety. In this work, we report the synthesis and characterization of a stable organic radical donor-triplet acceptor dyad () consisting of the acceptor perylene () linked to the donor (4--carbazolyl-2,6-dichlorophenyl)-bis(2,4,6-trichlorophenyl)methyl radical ().
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry "U. Schiff", University of Florence & UdR INSTM Firenze, 50019 Sesto Fiorentino, Italy.
Photoexcited organic chromophores appended to molecular qubits can serve as a source of spin initialization or multilevel qudit generation for quantum information applications. So far, this approach has been primarily investigated in chromophore-stable radical systems. Here, we extend this concept to a linked oxovanadium(IV) porphyrin-free-base porphyrin dimer.
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