Results 111 to 120 of about 2,222 (252)

A Three‐Dimensional Structural Model for Predicting Magnetic Exchange and Hydrogen Positions in Bis‐μ‐Hydroxido Cu(II) Dimers

European Journal of Inorganic Chemistry, Volume 29, Issue 17, 17 June 2026.
Magneto‐structural correlation in bis‐μ‐hydroxido Cu(II) dimers: The out‐of‐plane angle (α) of bridging hydroxido groups critically influences the exchange coupling constant (J). A three‐dimensional correlation combining α and the Cu‐OH‐Cu angle (θ) enables computationally accurate J prediction.
Stefani Gamboa‐Ramirez, Khalil Youssef, Rafaello Papadakis, Michel Giorgi, Sylvain Bertaina, A. Jalila Simaan, Maylis Orio   +6 more
wiley   +1 more source

Generalized $q$-Fock spaces and structural identities

, 2023
Using $q$-calculus we study a family of reproducing kernel Hilbert spaces which interpolate between the Hardy space and the Fock space. We give characterizations of these spaces in terms of classical operators such as integration and backward-shift ...
Alpay, Daniel, Schneider, Baruch, Cerejeiras, Paula, Kaehler, Uwe   +3 more
core  

Bond and Antibond Resonances: A Unified Framework for Singlet Biradical Character

Chemistry – A European Journal, Volume 32, Issue 23, 16 June 2026.
The electronic structure of a variety of singlet biradicaloids may be described in the Lewis picture using single antibonds as the central bonding motif. In conjunction with a consistent set of biradical indicators, we can resolve some long‐standing disputes over the biradical character of molecules such as O3 and S2N2.
Daniel T. Gschwind, Jonas Bresien
wiley   +1 more source

Representations of the Lie superalgebra Β(∞, ∞) and parastatistics Fock spaces [PDF]

, 2019
The algebraic structure generated by the creation and annihilation operators of a system of m parafermions and n parabosons, satisfying the mutual parafermion relations, is known to be the Lie superalgebra osp(2m + 1 vertical bar 2n).
Stoilova, NI, Van der Jeugt, Joris
core   +1 more source

Liouville-Fock-state lattices: From environment-induced frustration to synthetic lattice dynamics

Physical Review Research
We introduce Liouville-Fock-state lattices (LFSLs) as a framework for visualizing open quantum systems through matrix representations of the Lindblad master equation.
Caio B. Naves, Jonas Larson
doaj   +1 more source

Jahn–Teller Distortions in Pseudo‐Octahedral Low‐Spin Ni(III) Complexes With O,O or N,N Bidentate Ligands: A DFT Study

Journal of Computational Chemistry, Volume 47, Issue 16, 15 June 2026.
DFT analysis of d7 pseudo‐octahedral Ni(III) complexes reveals Jahn–Teller elongation (ΔR ≈ 0.15–0.23 Å) analogous to d9 Cu(II) systems. Elongated structures are minima, while compressed geometries are saddle points with small stabilization energies (ΔEJT ≈ 0.02–0.04 eV).
Jeanet Conradie
wiley   +1 more source

Transferable Semiempirical Models for Judd–Ofelt Parameters and Multiphonon Relaxation in Eu3+ Complexes: Toward an Experiment‐Free Luminescence Design

Journal of Computational Chemistry, Volume 47, Issue 16, 15 June 2026.
ABSTRACT The rational design of lanthanide‐based luminescent systems using purely theoretical approaches remains challenging due to the reliance of existing models on experimental data. Herein, we propose a theoretical protocol for the design of new Eu3+ based luminescent systems, starting from a previously synthesized and experimentally characterized ...
Claudio M. B. Neto, Gabriel S. Santos, Leonardo A. de Souza, Lippy F. Marques, José D. L. Dutra, Ricardo O. Freire   +5 more
wiley   +1 more source

Generalized q-Fock Spaces and Structural Identities

Using -calculus we study a family of reproducing kernel Hilbert spaces which interpolate between the Hardy space and the Fock space. We give characterizations of these spaces in terms of classical operators such as integration and backward-shift ...
Alpay, Daniel, Kahler, Uwe, Schneider, Baruch, Cerejeiras, Paula, Kaehler, Uwe   +4 more
core   +1 more source

A hyperdeterminant on fermionic Fock space

Annales de l’Institut Henri Poincaré D, Combinatorics, Physics and their Interactions
Twenty years ago, Cayley's hyperdeterminant, the degree four invariant of the polynomial ring \mathbb{C}[\mathbb{C}^2\otimes\mathbb{C}^2\otimes \mathbb{C}^2]^{{\operatorname{SL}_2(\mathbb{C})}^{\times 3}} , was popularized in modern physics as it separates genuine entanglement classes in
Frédéric Holweck, Luke Oeding
openaire   +2 more sources

Seniority‐Zero Quadratic Canonical Transformation Theory

International Journal of Quantum Chemistry, Volume 126, Issue 12, June 15, 2026.
We construct a unitary transformation of electronic Hamiltonians using quadratic canonical transformation theory, choosing the transformation to minimize the non‐seniority‐zero elements of the transformed Hamiltonian. This allows us to add dynamic correlation to the static correlation inherent in orbital‐optimized doubly‐occupied (seniority‐zero ...
Daniel F. Calero‐Osorio, Paul W. Ayers
wiley   +1 more source