Themed collection Festschrift for Christel Marian

At present, TDDFT is based entirely on the mathematical Runge–Gross mapping theorems, not backed by a variational or stationarity principle. Contrary to the prevailing view, this does not provide a valid foundation of the theory.

Recently developed mixed quantum classical (MQC) approaches, combining MD with vibronic models, were employed to simulate the absorption spectroscopy in benzene solution of coelenteramide, the chromophore of different photoproteins.

The magnitude and direction of excited state dipole moments are benchmarked with TDDFT and ΔSCF methods, including cases of double excitations and charge transfer transitions.

A full 36-state Hamiltonian is used to simulate the photo-excitation and control of IBr.

A protocol for generating potential energy surfaces and performing photoinduced nonadiabatic multidimensional wave packet propagation is presented.

This work introduces two state-averaged methods – SA-CAS-srDFT and CI-srDFT – for excited-state CAS-srDFT calculations. Benchmarking shows that the CI-srDFT approach yields more accurate and physically consistent results than its SA counterpart.

The EA-UCC2 and EA-UCC3 methods enable the calculation of accurate electron affinities within unitary coupled cluster theory. Expectation-value-like expressions for physical properties are derived and presented for IP-UCC and EA-UCC.

Projection-based density embedding combining EOM-CCSD with DFT accurately describes electronic states and magnetic properties of transition-metal adatoms on surfaces.

Singlet fission (SF) is a promising mechanism to overcome the current efficiency limit in solar cells.

DFT/CIS with spin–orbit coupling predicts L- and M-edge spectra at TD-DFT cost, without large ad hoc shifts.

Using TDDFT, M06-2X and M06-HF functionals perform best in predicting singlet/triplet transition energies and oscillator strengths of novel BODIPYs. Yet, optimal accuracy is achieved when singlets are obtained with full TDDFT and triplets with TDA.

Nonadiabatic surface hopping simulations are used to investigate the relaxation pathways after photoexcitation of 4-(indol-1-ylamino)benzonitrile, a prototypical example of PLATICT systems and its potential application as a molecular motor.

The non-orthogonal configuration interaction with fragments (NOCI-F) approach is extended opening the possibility to study intramolecular processes and materials with covalent or ionic lattices.

Sub-picosecond spin-vibronic driven ultrafast decay followed by entrapping in the spin–orbit T1-sublevels contributing to the phosphorescence of a chiral cyclometalated Pt(II) complex.

Deep-blue thermally activated delayed fluorescent material luminesces at 432 nm with high radiative rates of up to 1.4 × 10⁶ s⁻¹ in polystyrene film, and experiences tautomerism in solution with an energy difference of 2.55 kJ mol⁻¹ between isomers.

We present the formalism for computing state-interaction matrix elements within the multistate extension of internally contracted multireference coupled-cluster theory.

Active site dynamics and H-bonding tune Chrimson spectra, revealed by QM/MM simulations.

To emphasize the importance of SOC effects in protein photochemistry, the forbidden triplet–singlet transitions in some amino acids were studied.

A sub-system constraint embedding scheme enables ab initio constraint-based orbital-optimized excited states in complex environments which are challenging for conventional excited-state methods due to computational cost or accuracy issues.

We predict the wavelength dependent quantum yield of clockwise and anti-clockwise isomerization of an overcrowded alkene nanomotor using non-adiabatic dynamics based on TDDFT.

Upon UV irradiation, trans-resveratrol forms cis-resveratrol, THP, and resveratrone. THP and resveratrone contribute most to singlet oxygen generation, although with low quantum yields.

This article presents a thorough investigation of ionisation energies, atomic states and crystal field splittings in lanthanide ions using a two-component complete active space configuration interaction method (CAS-CI) newly implemented in TURBOMOLE.

A remarkable charge transfer character is observed in combination with double excitations at polar boundaries, underscoring the importance of multi-reference approaches.

The properties of N-methylacridone as a potential deep blue OLED emitter are strongly improved by donating substituents at positions 2 and 7.

By combining the MFCC fragmentation scheme with dimer interactions as well as a density-based correction, we are able to devise a fragmentation scheme for polypeptides and proteins that reaches chemical accuracy across different structural motifs.

Hydrogen-bonding strengths of quadruply bonded self-complementary dimers are calculated using 152 density functional approximations and compared to high-level coupled-cluster energies.

Mixing and reordering of electronic states in a nuclear ensemble is resolved with analysis in a unified basis of reference states. Application to the reaction center of photosystem II identifies the pigments responsible for primary charge separation.

Accurately describing ionic states requires addressing basis-set effects, size-extensivity errors, and, most importantly, σ–π electron correlation.

Excitation of 8′-apo-β-carotenal by 1300 nm ultrashort pulses leads to a four-photon excitation of a dark state, which is a precursor of carotenoid radical formation in a polar solvent.

The accurate treatment of relativistic couplings like spin–orbit (SO) coupling into diabatic potential models is highly desirable.

A leaving group (LG) enhances excitation energy transfer (EET) in a dyad from the donor BASHY to the acceptor BODIPY. In the photoproduct, absence of the LG strongly reduces EET efficiency, resulting in fluorescence primarily from the donor moiety.

The oxalate precursor, oxaliplatin, is used to generate a carbon dioxide complex of platinum – a species, which can be regarded as a metalla-α-lactone.

Energy decomposition analysis (EDA) is extended by the excited state EDA (exc-EDA) using time-dependent density functional theory (TDDFT). Validated through studies on exciplexes, it demonstrates utility by singlet fission in pentacene.

Two types of electronic resonances are formed in uracil, by attaching an electron to the ground or excited states. Bulk and microsolvation effects on these resonances are examined.

NIR optical thermometry across a broad temperature range (12–673 K) was explored using FWHM and FIR as sensing parameters. Stark splitting in Er³⁺ ions was analyzed through parametric modelling and Gaussian distribution to deconvolute NIR emissions.

Triptycene-bridged dyads as ideal systems to prove inverse bridge energy dependence of electron transfer coupling.