During the past decade, the research field of computational X-ray spectroscopy has
witnessed an advancement triggered by the development of advanced synchrotron light …

Molecular spectral signals can be significantly altered by solvent effects. Among the many
theoretical approaches to this problem, continuum and atomistic solvation models have …

PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

We present quantum mechanics (QM)/frequency dependent fluctuating charge (QM/ωFQ)
and fluctuating dipoles (QM/ωFQFμ) multiscale approaches to model surface-enhanced …

With the increasing interest in compounds containing heavier elements, the experimental
and theoretical community requires computationally efficient approaches capable of …

Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges
and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic …

Modeling chemical reactions and complicated molecular systems has been proposed as the
“killer application” of a future quantum computer. Accurate calculations of derivatives of …

Simulating response properties of molecules is crucial for interpreting experimental
spectroscopies and accelerating materials design. However, it remains a long-standing …