We present the first multi-fidelity Bayesian optimization (BO) approach for solving inverse
problems in the quantum control of prototypical quantum systems. Our approach …

Chirped-pulse millimeter-wave (CPmmW) spectroscopy is the first broadband (multi-GHz in
each shot) Fourier-transform technique for high-resolution survey spectroscopy in the …

Inverse problems continue to garner immense interest in the physical sciences, particularly
in the context of controlling desired phenomena in non-equilibrium systems. In this work, we …

We present an open-source software package, NIC-CAGE (Novel Implementation of
Constrained Calculations for Automated Generation of Excitations), for predicting quantum …

The band structure and electronic properties in a series of vinylene-linked heterocyclic
conducting polymers are investigated using density functional theory (DFT). In order to …

Context. Knowledge of the hyperfine structure of molecular lines is useful for estimating
reliable column densities from observed emission, and essential for the derivation of …

Chirped-Pulse millimetre-Wave (CPmmW) rotational spectroscopy provides a new class of
information about photolysis transition state (s). Measured intensities in rotational spectra …

The 193-nm photolysis of CH2CHCN illustrates the capability of chirped-pulse Fourier
transform millimeter-wave spectroscopy to characterize transition states. We investigate the …

The [H, C, N] system is one of the ideal candidate molecules to test new models aimed to
calculate the manifold of the rotational, vibrational, and electronic states of a triatomic …

Electric and magnetic properties obtained from CCSD (T)/(aug-) cc-pCV XZ (⁠ X= T⁠, Q⁠, or
5) electronic structure calculations are reported for isocyanic acid, HNCO, cyanic acid …