The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

Tin perovskites have emerged as promising alternatives to toxic lead perovskites in next-
generation photovoltaics, but their poor environmental stability remains an obstacle towards …

Revised versions of our published pob‐TZVP [Peintinger, MF; Oliveira, DV and Bredow, T.,
J. Comput. Chem., 2013, 34 (6), 451–459.] and unpublished pob‐DZVP basis sets, denoted …

Direct visualization of ultrafast coupling between charge carriers and lattice degrees of
freedom in photoexcited semiconductors has remained a long-standing challenge and is …

The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …

Consistent basis sets of triple‐zeta valence with polarization quality for main group elements
and transition metals from row one to three have been derived for periodic quantum …

Through a combined use of experimental and theoretical approaches such as XRPD,
EXAFS, IR, and UV− vis spectroscopies and ab initio periodic DFT calculations, we report a …

Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

Polymeric photocatalysts have been identified as promising materials for H2 production from
water due to their comparative low cost and facile modification of the electronic structure …