Results 171 to 180 of about 15,908 (261)

A Cyclic {NiII8DyIII4} Cluster Where the DyIII Moments Are Organized by the Transition Metal Spins

Chemistry – A European Journal, EarlyView.
The synthesis, structural characterisation, and magnetic properties of a cyclic Ni8Dy4 coordination cluster are reported. Ab initio CASSCF and DFT calculations help rationalize the shape of the microSQUID hysteresis and the competing magnetic interactions within the compound. ABSTRACT A series of [Ni8Ln4(CO3)4(L)8(NO3)2(H2O)8 (MeOH)4](NO3)2 (Ln = Dy (1)
Imon J. Dutta, Kartik Chandra Mondal, Jonas Braun, Wolfgang Wernsdorfer, Christopher E. Anson, Yanhua Lan, Kuduva R. Vignesh, Annie K. Powell   +7 more
wiley   +1 more source

The Electronic Spin State of Diradicals Obtained from the Nuclear Perspective: The Strange Case of Chichibabin Radicals

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The electronic spin state of two Chichibabin radicals is investigated using 2‐dimensional hyperfine correlated Electron Nuclear Double Resonance. The protons (I=1/2) act as a reference for the electronic spin quantum number (S) via their hyperfine interactions.
Gabriel Moise, Saleta Fernández, Kit Joll, Mikhail V. Vaganov, Fátima García, Christiane R. Timmel, Diego Peña, Arzhang Ardavan   +7 more
wiley   +1 more source

Symplectic Structures on the Space of Space Curves. [PDF]

J Nonlinear Sci
Bauer M, Ishida S, Michor PW.
europepmc   +1 more source

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

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, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

Polaritonic Coupled Cluster Theory for Unpolarized Cavities Exploiting Point-Group Symmetry. [PDF]

J Chem Theory Comput
Monzel L, Stopkowicz S.
europepmc   +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, Christopher Makait, Alexander Osterkorn, Erik Schroedter   +3 more
wiley   +1 more source

Separability of the Coupled-Cluster Excited State Equations: The Case of Excitonic Couplings. [PDF]

J Phys Chem A
Köhn A.
europepmc   +1 more source

The Virial Expansion of the Hydrogen Equation of State in Comparison to PIMC Simulations: The Quasiparticle Concept, IPD, and Ionization Degree

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, Chengliang Lin, W. Ebeling, H. Reinholz   +3 more
wiley   +1 more source

Quasi-periodic flat-band model constructed by molecular-orbital representation. [PDF]

Sci Rep
Mizoguchi T, Hatsugai Y.
europepmc   +1 more source

Kinetic Contribution to the Arbitrary Order Odd Frequency Moments of the Dynamic Structure Factor

Contributions to Plasma Physics, EarlyView.
ABSTRACT An exact expression is derived for the kinetic contribution to the odd (arbitrary order) frequency moments of the dynamic structure factor via a finite summation that features averages of even (all lower orders) powers of the momentum over the exact momentum distribution.
Panagiotis Tolias, Tobias Dornheim, Jan Vorberger   +2 more
wiley   +1 more source