Repozytorium
Wyszukaj
Kolekcje
Inne
Theoretical Chemistry Accounts
Tytuł skrócony
Theor. Chem. Acc.
ISSN
1432-881X
eISSN
1432-2234
Adres internetowy
http://link.springer.com/journal/214
Wydawca
Impact factor
MNiSW
SNIP
SJR
Publikacje z czasopisma
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
Wang Yaru, Kruse Holger, Moriarty Nigel W., Waller Mark P., Afonine Pavel V., Biczysko Małgorzata
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex.
Järvinen Teemu, Lundell Jan, Dopieralski Przemysław
Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes
Barone Vincenzo, Biczysko Małgorzata, Latouche Camille, Pasti Andrea
DFT insight into o-semiquinone radicals and Ca2+ ion interaction: structure, g tensor, and stability.
Witwicki Maciej, Jezierska Julia
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
Biczysko Małgorzata, Bloino Julien, Brancato Giuseppe, Cacelli Ivo, Cappelli Chiara, Ferretti Alessandro, Lami Alessandro, Monti Susanna, Pedone Alfonso, Prampolini Giacomo, Puzzarini Cristina, Santoro Fabrizio, Trani Fabio, Villani Giovanni
Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study.
Jezierska Aneta, Panek Jarosław J., Mazzarello R.
A theoretical study of the reaction of Ti+ with propane.
Moc Jerzy, Gordon M. S.
Molecular dynamics study of the tautomeric equilibrium in the 4-nitro-and 2,4,6-trichloro derivatives of 2-(N, N-dialkyloaminomethyl)phenol.
Fedorowicz Adam, Koll Aleksander, Mavri J.
An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy+/VxOy (x = 1, 2, y = 1-5) clusters.
Calatayud M., Berski Sławomir, Beltrán A., Andrés Juan