Results 81 to 90 of about 18,171 (291)
High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations [PDF]
, 2011 We recently developed the electron force field (eFF) method for practical nonadiabatic electron dynamics simulations of materials under extreme conditions and showed that it gave an excellent description of the shock thermodynamics of hydrogen from ...
Goddard, William A., III +2 more
core +1 more source
Prediction of new sp3 silicon and germanium allotropes from the topology-based multiscale method
, 2017 This article continues our recent publication [I.A. Baburin and D.M. Proserpio and V.A. Saleev and A.V. Shipilova, Phys. Chem. Chem. Phys.17, 1332 (2015)] where we have presented a comprehensive computational study of sp3 carbon allotropes based on the ...
Fadda, Giuseppe +3 more
core +1 more source
Advanced Functional Materials, EarlyView.Shellac, a centuries‐old natural resin, is reimagined as a green material for flexible electronics. When combined with silver nanowires, shellac films deliver transparency, conductivity, and stability against humidity. These results position shellac as a sustainable alternative to synthetic polymers for transparent conductors in next‐generation ...
Rahaf Nafez Hussein +4 more
wiley +1 more source
Computing Fourth Atom-bond Connectivity Index of V-Phenylenic Nanotubes and Nanotori
Acta Chimica Slovenica, 2013 Among topological descriptors connectivity topological indices are very important and they have a prominent role in chemistry. One of them is atom-bond connectivity (ABC) index defined as ABC(G)= [formula:see text], in which degree of vertex v denoted ...
Mohammad Reza Farahani
doaj
Discover ChemistryThis study presents a comprehensive graph-theoretic and computational analysis of Quantitative Structure–Activity Relationship (QSAR) molecular descriptors for Single Chain Diamond Silicates (CSn), a crucial class of silicate structures defined by their ...
S. Mohankumar +2 more
doaj +1 more source
Study of Hardness of Superhard Crystals by Topological Indices
Journal of Chemistry, 2021 Topological indices give immense information about a molecular structure or chemical structure. The hardness of materials for the indentation can be defined microscopically as the total resistance and effect of chemical bonds in the respective materials.
Xiujun Zhang +3 more
doaj +1 more source
Properties of Poly (isoprene) - Model Building in the Melt and in Solution
, 2002 Properties of 1,4-\textit{trans} poly (isoprene) at ambient conditions are determined by simulations on two length scales based on two different models: a full-atomistic and a mesoscopic one.
Faller, Roland, Reith, Dirk
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Advanced Functional Materials, EarlyView.A previously unreported coordination motif stabilising single Fe atoms by indigo chelation and pyridyl coordination on Au(111) has been revealed. By using planar tritopic pyridyl linkers (TPyB), extended 2D porous networks of indigo3(TPyB)2Fe6 form. These networks can be crystalline or vitreous and offer an environment where individual coordination ...
Hongxiang Xu +9 more
wiley +1 more source
Analysis of expected value of connectivity indices of random 2T2 kink chains
Frontiers in PhysicsIn this work, we calculated the product connectivity index of three structures for the T2-type twists and formulated expressions of expected values of the forgotten index, atom bond connectivity index, sum connectivity index, product connectivity index ...
Xuemin Ling +8 more
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Some Topological Invariants of Graphs Associated with the Group of Symmetries
Journal of Chemistry, 2020 A topological index is a quantity that is somehow calculated from a graph (molecular structure), which reflects relevant structural features of the underlying molecule.
Chang-Cheng Wei +6 more
doaj +1 more source