[1] The editor-in-chief is the team of Carlo Adamo and Ilaria Ciofini, the associate editor is Weitao Yang, and the chief advisory editor is Donald G. Truhlar.

As Theoretica Chimica Acta the journal had the unusual policy of requiring that all articles had an abstract written in English, German, and French.

Articles could be written in any of these languages or, very unusually for a modern science journal, in Latin.

They were "Modus Computandi Eigenvectores et Eigenaestimationes e Matrice Densitatis" by T.K.

Whitehead from McGill University in Canada;[2] "Nova methodus adhibendi approximationem molecularium orbitalium ad plures iuxtapositas unitates" by M. Suard, G. Berthier (Paris, France) and G. Del Re (Rome, Italy);[3] and "De structura electronica et stereochimica ionis Cu(NO2)64-" by Derek W. Smith from Department of Chemistry, The University, Sheffield, United Kingdom.