Conspectus While traditional quantum chemical theories have long been central to
research, they encounter limitations when applied to complex situations. Two of the most …

Optimizing exchange–correlation functionals for both core/valence ionization potentials
(cIPs/vIPs) and valence excitation energies (VEEs) at the same time in the framework of …

The OpenQP (Open Quantum Platform) is a new open-source quantum chemistry library
developed to tackle sustainability and interoperability challenges in the field of …

An unrestricted version of Mixed-Reference Spin-Flip Time-Dependent Density Functional
Theory (UMRSF-TDDFT) was developed based on unrestricted Kohn–Sham orbitals (UKS) …

Photoinduced nonadiabatic processes play a crucial role in a wide range of disciplines, from
fundamental steps in biology to modern applications in advanced materials science. A …

Multistate nonadiabatic dynamics combined with Mixed-Reference Spin-Flip Time-
Dependent Density Functional Theory (MRSF-TDDFT) were performed to investigate the …

In this study, we present the synthesis and analysis of a novel, air‐stable, and solvent‐
resistant phosphaalkene switch. Using this symmetric switch, we have demonstrated …

The isomerization of azobenzo-13-crown ether can be expected to be hindered due to the
polyoxyethylene linkage connecting the 2, 2′-positions of azobenzene. The mixed …

The excited-state dynamics of the GFP chromophore, HBDI–(anionic p-hydroxybenzylidene-
2, 3-dimethylimidazolinone), were investigated through a combination of theoretical …

The automatic rhodopsin modeling (ARM) approach is a computational workflow devised for
the automatic buildup of hybrid quantum mechanics/molecular mechanics (QM/MM) models …