Antiplasmodial activity of p-substituted benzyl thiazinoquinone derivatives and their potential against parasitic infections [PDF]
, 2020 Malaria is a life-threatening disease and, what is more, the resistance to available antimalarial drugs is a recurring problem. The resistance of Plasmodium falciparum malaria parasites to previous generations of medicines has undermined malaria control ...
Basilico, Nicoletta +6 more
core +2 more sources
Exact trace formulae for a class of one-dimensional ray-splitting systems [PDF]
, 2001 Based on quantum graph theory we establish that the ray-splitting trace formula proposed by Couchman {\it et al.} (Phys. Rev. A {\bf 46}, 6193 (1992)) is exact for a class of one-dimensional ray-splitting systems.
A. Selberg +25 more
core +2 more sources
On Topological Indices of Fractal and Cayley Tree Type Dendrimers
Discrete Dynamics in Nature and Society, 2018 The topological descriptors are the numerical invariants associated with a chemical graph and are helpful in predicting their bioactivity and physiochemical properties.
Muhammad Imran +2 more
doaj +1 more source
Predictions of melting, crystallization, and local atomic arrangements of aluminum clusters using a reactive force field [PDF]
, 2008 A parametrized reactive force field model for aluminum ReaxFFAl has been developed based on density functional theory (DFT) data. A comparison has been made between DFT and ReaxFFAl outputs to ascertain whether ReaxFFAl is properly parametrized and to ...
Goddard, William A., III +4 more
core +2 more sources
Computing Degree Based Topological Properties of Third Type of Hex-Derived Networks
Mathematics, 2019 In chemical graph theory, a topological index is a numerical representation of a chemical network, while a topological descriptor correlates certain physicochemical characteristics of underlying chemical compounds besides its chemical representation. The
Chang-Cheng Wei +4 more
doaj +1 more source
Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 [PDF]
, 2016 We study electronic and magnetic properties of the quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12 with a distinct orthogonal connectivity of CuO4 plaquettes.
Badrtdinov, D. I. +5 more
core +1 more source
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices [PDF]
, 2010 Several definitions of an atom in a molecule (AIM) in three-dimensional (3D) space, including both fuzzy and disjoint domains, are used to calculate electron sharing indices (ESI) and related electronic aromaticity measures, namely, Iringand multicenter ...
Bultinck, Patrick +4 more
core +1 more source
, 2013 Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process.
Basak, Subhash C. +2 more
core +1 more source
Topology, connectivity and electronic structure of C and B cages and the corresponding nanotubes
, 2003 After a brief discussion of the structural trends which appear with increasing number of atoms in B cages, a one-to one correspondence between the connectivity of B cages and C cage structures will be proposed.
Amovilli, C., Leys, F. E., March, N. H.
core +1 more source
Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space [PDF]
, 2009 Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC).
Elliot S R +15 more
core +3 more sources