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Calculating dynamical spin correlations is essential for matching model magnetic exchange Hamiltonians to momentum-resolved spectroscopic measurements. A major numerical bottleneck is the diagonalization of the dynamical matrix, especially…
SABRE (Signal Amplification By Reversible Exchange) has become a widely used method for hyper-polarizing nuclear spins, thereby enhancing their Nuclear Magnetic Resonance (NMR) signals by orders of magnitude. In SABRE experiments,…
Signal amplification by reversible exchange (SABRE) is a nuclear spin hyperpolarization technique in which the transient interaction of parahydrogen (pH2) and a target substrate with an iridium complex leads to polarization transfer to the…
NMR is uniquely endowed to analyze dynamics, with line shape and relaxation measurements covering timescales over several orders of magnitude. Further insight arises from pulse sequences like chemical exchange saturation transfer or…
The effect of dipolar and exchange interactions within pairs of paramagnetic electronic states on Pauli-blockade-controlled spin-dependent transport and recombination rates during magnetic resonant spin excitation is studied numerically…
We implement several non-binary logic systems using the spin dynamics of nuclear spins in nuclear magnetic resonance (NMR). The NMR system is a suitable test system because of its high degree of experimental control; findings from NMR…
A theoretical approach is proposed for quantitative modeling of SABRE (Signal Amplification By Reversible Exchange) experiments performed at a high magnetic field of an NMR spectrometer. SABRE is a method, which exploits the spin order of…
The effect of nuclear polarisation on the non-linearities of King plot for isotope shift in Ca$^+$, Sr$^+$ and Yb$^+$ ions is studied. These ions are currently used in search for the manifestation of new interaction via non-linearities of…
We develop an efficient package for the simulation of nuclear magnetic resonance spin echo experiments to study the effects of strong electronic spin correlations on the dynamics of the nuclear spin ensemble. A mean-field model is used to…
The Liouville space spin relaxation theory equations are reformulated in such a way as to avoid the computationally expensive Hamiltonian diagonalization step, replacing it by numerical evaluation of the integrals in the generalized…
We describe a new approach to precision NMR with hyperpolarized gases designed to mitigate NMR frequency shifts due to the alkali spin exchange field. The electronic spin polarization of optically pumped alkali atoms is square-wave…
The results of calculations of nuclear magnetic resonance (NMR) parameters for the lead halides is reported in this paper. The results are obtained by using four-component methods. The use of the nonrelativistic L\'evy-Leblond Hamiltonian…
We present a first principles supercell methodology for the calculation of exchange interactions of magnetic materials with arbitrary degrees of structural and chemical disorder in their high temperature paramagnetic state. It is based on a…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
We present the effective Hamiltonian for an electron-nucleus interaction in non-relativistic limit up to the second order in the inverse nucleon mass. This Hamiltonian takes into account the distortion of electron waves and allows to…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
The procedure for simulating the nuclear magnetic resonance spectrum linked to the spin system of a molecule for a certain nucleus entails diagonalizing the associated Hamiltonian matrix. As the dimensions of said matrix grow exponentially…
These summer school lectures cover the use of algebraic techniques in various subfields of nuclear physics. After a brief description of groups and algebras, concepts of dynamical symmetry, dynamical supersymmetry, and supersymmetric…
We take an approach to the $\Lambda$ nonmesonic weak decay in nuclei based on the exchange of mesons under the guidelines of chiral Lagrangians. The one pion and one kaon exchange are considered, together with the exchange of two pions,…
A systematic calculation of nuclear matter is performed which includes the long-range correlations between nucleons arising from one- and two-pion exchange. Three-body effects from $2\pi$-exchange with excitations of virtual…