Results 11 to 20 of about 17,958 (193)
Neutron diffraction and Raman studies of the incorporation of sulfate in silicate glasses [PDF]
, 2020 The oxidation state, coordination and local environment of sulphur in alkali silicate (R2O-SiO2; R= Na, Li) and alkali-alkaline earth silicate (Na2O-MO-SiO2; M= Ca, Ba) glasses have been investigated using neutron diffraction and Raman spectroscopy ...
Barney, Emma +3 more
core +2 more sources
Block bond-order potential as a convergent moments-based method [PDF]
, 1999 The theory of a novel bond-order potential, which is based on the block Lanczos algorithm, is presented within an orthogonal tight-binding representation.
A. Canning +50 more
core +2 more sources
Pressure Raman effects and internal stress in network glasses [PDF]
, 2005 Raman scattering from binary GexSe1-x glasses under hydrostatic pressure shows onset of a steady increase in the frequency of modes of corner-sharing GeSe4 tetrahedral units when the external pressure P exceeds a threshold value Pc.
B. A. Weinstein +17 more
core +3 more sources
Bounds on Topological Descriptors of the Corona Product of
IEEE Access, 2019 The present-day trend of the numerical coding of chemical structures with topological indices (TIs) has established quite successful in medicinal chemistry and bioinformatics.
Wei Gao +5 more
doaj +1 more source
Valency-based molecular descriptors of Bakelite network BNmn$B\text N_{m}^{n}$
Open Chemistry, 2019 Bakelite network BNmn$BN_{m}^{n}$is a molecular graph of bakelite, a pioneering and revolutionary synthetic polymer (Thermosetting Plastic) and regarded as the material of a thousand uses. In this paper, we aim to compute various degree-based topological
Ahmad Maqsood +3 more
doaj +1 more source
Microscopic origin of nonlinear non-affine deformation and stress overshoot in bulk metallic glasses [PDF]
, 2014 The atomic theory of elasticity of amorphous solids, based on the nonaffine response formalism, is extended into the nonlinear stress-strain regime by coupling with the underlying irreversible many-body dynamics.
Schall, P. +2 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
, 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
Constant Size Molecular Descriptors For Use With Machine Learning
, 2017 A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge
Carr S. +9 more
core +1 more source
The effect of atomic-scale defects and dopants on graphene electronic structure [PDF]
, 2011 Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants.
Casolo, Simone +2 more
core +3 more sources