In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …

The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method
for correlated many-electron systems, which is being increasingly applied in lattice models …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

Second-order Møller–Plesset theory (MP2) notoriously breaks down for π-driven dispersion
interactions and dative bonds in transition metal complexes. Herein, we investigate three …

The rapidly growing interest in simulating condensed-phase materials using quantum
chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic …

In this work, we provide a nuanced view of electron correlation in the context of transition
metal complexes, reconciling computational characterization via spin and spatial symmetry …

Generating accurate ab initio ionization energies for transition metal complexes is an
important step toward the accurate computational description of their electrocatalytic …

Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …

Optimizing orbitals in the presence of electron correlation, as in orbital-optimized second-
order Møller–Plesset perturbation theory (OOMP2), can remove artifacts associated with …

In this study, a new functionalized metal-organic framework (MOF)[Co (BDCsingle bondNH
2)@ Schiff-Base-Pd (II)] catalyst was synthesized using the post-synthetic modification of the …