Amino acids are the building blocks of proteins, and their detection in outer space thus has
implications on the origin of life. They form a zwitterionic structure in aqueous environments …

In this study we compare the three algorithms for the generation of conformer ensembles
Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and Conformator (CONF) form …

Indigo, alizarin, mauveine, brazilin and brazilein (the latter two being major colour
constituents of Brazilwood) are molecules that have had a strong impact in our civilization …

The influence of cryogenic argon environment on small water clusters was investigated by
quantum-chemical simulation of structure and vibrational spectra of water clusters consisting …

Tautomerization paths of β‐alanine with explicit inclusion of water molecules,(H2O) n, were
investigated by DFT calculations, wB97X‐D/6‐311+ G (d, p) SCRF= PCM. Structures of …

This chapter reviews investigations on light induced reactions in cryogenic matrices that
were reported in 2015 and 2016. Conformational isomerizations and tautomerizations as …

A study of how the matrix environment impacts the structure and IR spectra of N-
acetylglycine conformers. The conformational composition of this compound is determined …

Computer simulations of an argon fcc crystal fragment with embedded water clusters of
different sizes are performed using the quantum mechanical DFT/M06-2X method. The effect …

Effects of amino acids on selective reflection and optical transmission of steroid and non-
steroid cholesteric liquid crystal systems have been studied. At temperatures close to the …

Using the DFT/M06-2X method, we simulated the structure and vibrational spectra of inert
gas (Ne, Ar, Kr, Xe) clusters with an isolated formic acid molecule. The impact of the matrix …