Results 151 to 160 of about 304,578 (296)
Carbon Energy, EarlyView.We report a dual‐atomic Si–Fe–N–C catalyst synthesized from nitrogen‐rich pinecones and an Fe porphyrin precursor. The inherent Si and N in pinecones form a porous Si–N–C framework that stabilizes Fe atoms during pyrolysis, yielding robust Si–Fe dual sites.
Min Su Cho +14 more
wiley +1 more source
A [3]Rotaxane Containing {Ti7Ga} Rings Linking CuII: Synthesis, Structure, and Spectroscopic Studies
Chemistry – A European Journal, EarlyView.Extended hybrid inorganic‐organic [2]‐ and [3]‐rotaxanes are reported based on heterometallic rings with threads that link CuII complexes; the crystal structures are reported, and the solution behavior is investigated by double electron electron resonance spectroscopy methods.
Selena J. Lockyer +7 more
wiley +1 more source
Parent Hamiltonian for fully augmented matrix product states
Physical Review BDensity matrix renormalization group (DMRG) or matrix product states (MPS) is the most effective and accurate method for studying one-dimensional quantum many-body systems. However, the application of DMRG to two-dimensional systems is not as successful because of the limited entanglement encoded in the wave-function ansatz.
Xiangjian Qian, Mingpu Qin
openaire +2 more sources
The Canadian Journal of Chemical Engineering, EarlyView.Abstract We develop a delay‐aware estimation and control framework for a non‐isothermal axial dispersion tubular reactor modelled as a coupled parabolic‐hyperbolic PDE system with recycle‐induced state delay. The infinite‐dimensional dynamics are preserved without spatial discretization by representing the delay as a transport PDE and adopting a late ...
Behrad Moadeli, Stevan Dubljevic
wiley +1 more source
Magnetic ordering and its influence on X‐ray spectroscopies
Major Reference Works, Page 163-168., 2023 International Tables for Crystallography is the definitive resource and reference work for crystallography and structural science.
Each of the eight volumes in the series contains articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the ...
Gerrit van der Laan +3 more
wiley +3 more sources
Physical Review ResearchWe present a comprehensive analytical model of resonant states in birefringent microcavities with permeable mirrors. We derive an effective, non-Hermitian photonic Hamiltonian describing cavity mode dispersion and modal lifetimes by applying the Green's ...
Przemysław Oliwa +2 more
doaj +1 more source
ChemPhysChem, Volume 26, Issue 6, March 15, 2025.Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve +4 more
wiley +1 more source
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
wiley +1 more source
Quenching the Hubbard Model: Comparison of Nonequilibrium Green's Function Methods
Contributions to Plasma Physics, EarlyView.ABSTRACT We benchmark nonequilibrium Green's function (NEGF) approaches for interaction quenches in the half‐filled Fermi–Hubbard model in one and two dimensions. We compare fully self‐consistent two‐time Kadanoff–Baym equations (KBE), the generalized Kadanoff–Baym ansatz (GKBA), and the recently developed NEGF‐based quantum fluctuations approach (NEGF‐
Jan‐Philip Joost +3 more
wiley +1 more source
Contributions to Plasma Physics, EarlyView.ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke +3 more
wiley +1 more source