When Dihedral Angles Mask Denticity in Molecular Conductance
ChemPhysChem, EarlyView.This study tests whether higher molecule–electrode denticity increases conductance in single‐molecule junctions. Using nonequilibrium Green's function technique in conjunction with density functional theory simulations and mechanically controlled break‐junction experiments on a tetradentate N‐heterohexacene, it is found that conductance depends mainly ...
Kevin Batzinger +8 more
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Ligand Field Tuning of Photoreactivity: Contrasting Low‐Spin and High‐Spin Fe(III)‐Azido Complexes
ChemPhotoChem, EarlyView.Why do near‐identical Fe(III)‐azido complexes exhibit different photoreactivity profiles? Linking spin states and key normal modes to wavelength‐dependent photoreductive and photooxidative reaction paths shows how supposedly minor structural changes influence the spin ground state, in turn dictating the photoreactivity profile of the complexes.
Frederik Scherz, Vera Krewald
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Free Energies of Reaction for Aqueous Glycine Condensation Chemistry at Extreme Temperatures
Geophysical Monograph Series, Page 271-283., 2020 This book is Open Access. A digital copy can be downloaded for free from Wiley Online Library.
Explores the behavior of carbon in minerals, melts, and fluids under extreme conditions
Carbon trapped in diamonds and carbonate-bearing rocks in subduction zones are examples of the continuing exchange of substantial carbon ...
Matthew Kroonblawd, Nir Goldman
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Hamiltonian paths on 3-polytopes
Journal of Combinatorial Theory, Series B, 1972 AbstractThe smallest number of vertices, edges, or faces of any 3-polytope with no Hamiltonian path is determined. Similar results are found for simplicial polytopes with no Hamiltonian path.
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Spin‐Crossover Modulated Luminescence in Materials and Molecular Complexes
Helvetica Chimica Acta, EarlyView.The synergistic coupling of spin‐crossover and luminescent properties holds great promise for the development of multifunctional and stimuli‐responsive molecular materials. This contribution provides a comprehensive overview of the field, surveying the possible coupling mechanisms, the various synthetic strategies and their potential applicability, as ...
Charlotte Egger, Claude Piguet
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Matching Lagrangian and Hamiltonian simulations in (2+1)-dimensional U(1) gauge theory
European Physical Journal C: Particles and FieldsAt finite lattice spacing, Lagrangian and Hamiltonian predictions differ due to discretization effects. In the Hamiltonian limit, i.e. at vanishing temporal lattice spacing $$a_t$$ a t , the path integral approach in the Lagrangian formalism reproduces ...
C. F. Groß +6 more
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Antidirected Hamiltonian paths in tournaments
Journal of Combinatorial Theory, Series B, 1972 AbstractIn this paper we present a short proof of Grünbaum's theorem concerning the existence of antidirected Hamiltonian (ADH) paths in tournaments. We also prove that, in every tournament Tn with n ≥ 12, there is an ADH path starting at any vertex.
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Engineering Topological Phases with a Traveling‐Wave Spacetime Modulation
Laser &Photonics Reviews, EarlyView.Time‐varying systems have garnered considerable attention due to their unique potential in manipulating electromagnetic waves. Here, a novel class of topological spacetime crystals with a traveling‐wave modulation is introduced. By manipulating material anisotropy, one can engineer light angular momentum and non‐trivial topological phases characterized
João C. Serra, Mário G. Silveirinha
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Path Integral and Effective Hamiltonian in Loop Quantum Cosmology [PDF]
, 2011 Haiyun Huang, Yongge Ma, Qin Li
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Antidirected Hamiltonian paths in tournaments
Journal of Combinatorial Theory, Series B, 1971 AbstractIt is well known that every tournament has a directed Hamiltonian path. A similar result is established concerning the existence of antidirected Hamiltonian paths in tournaments.
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