We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of m...

The conformational dynamics of the pyrene excimer play a critical role in its unique fluorescence properties. Yet, the influence of multiple local minima on its excited-state behavior remains underexp...

We introduce a state-interaction approach for computing g-matrices within time-dependent density functional theory (TDDFT) and the Tamm–Dancoff approximation (TDA), applied here for the first time. Th...

Surface hopping simulations critically depend on the accuracy and robustness of the underlying electronic structure methods. Fully correlated approaches─such as CASPT2, MRCI, L-PDFT, and MRSF-TDDFT─th...

Modelling photochemical reactions remains a significant challenge due to the need for accurate descriptions of multiple excited states and their couplings with nuclear vibrations. Despite considerable...

Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and complement existing software packages for solid-state nonadiabatic molecular dynamics, we present an interface between the CP2K electronic structure and the NEWTON-X surface hopping codes. The interface features the generation of initial conditions, as well as adiabatic and nonadiabatic molecular dynamics, based on phenomenological or numerical time-derivative couplings. Setups are validated on gas-phase pyrazine, with electronic absorption spectra and excited-state populations for transitions between the lowest singlet states being in agreement with established molecular quantum chemistry methods. Extending the system size to crystalline pyrazine, limitations of approximate couplings are discussed, and the efficiency and applicability of the interface are demonstrated by computing broad spectra over several eV and 100 fs trajectories, considering couplings between all 80th lowest excited states, at low computational cost with a mixed semiempirical density functional theory setup.

Time-independent, orbital-optimized density functional approaches outperform time-dependent density functional theory (TDDFT) in calculations of excited electronic states involving a large rearrangeme...

YouTube video by AmsterdamDensityFunctional

In the course of biochemical prospection of Laburnicola nematophila isolated from eggs of the plant-parasitic cyst nematode Heterodera filipjevi, eight 2-pyridone alkaloids were isolated from its solid-state BRFT cultures and identified as six previously undescribed, cordypyridones E–J (1–6), and two known congeners, cordypyridones C (7) and D (8). The structures and absolute configurations of all isolated compounds were elucidated through HR-ESI–MS, 1D/2D NMR spectroscopy, and TDDFT–ECD calculations. Compound 4, bearing a rare N-hydroxy-2-pyridone moiety structurally related to that of PF1140, exhibited broad-spectrum bioactivity in cytotoxicity and antimicrobial assays. Compounds 5 and 6 demonstrated potent antibiofilm activities against Staphylococcus aureus, reducing its biofilm formation by almost 50% at 0.25 and 7.8 μg/mL, respectively.

In photosynthesis research, emission spectra—particularly chlorophyll fluorescence—are not merely complementary to absorption measurements but are often more informative. While absorption spectra i…

An acid hydrazide-based Schiff base, N'-(4-hydroxybenzylidene)picolinohydrazide (HP), was designed and synthesized in a single-step process for the selective detection of Cu2+ ions. The structure of H...