Recent papers

Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches
X. Shao
A. J. A. Aquino
M. Otyepka
D. Nachtigallová
H. Lischka
Physical Chemistry Chemical Physics 22 (38): 22003-22015 (2020)
Ground state of the Fe(II)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study
A. Antalík
D. Nachtigallová R. Lo
M. Matoušek
J. Lang
Ö. Legeza
J. Pittner
P. Hobza
L. Veis
Physical Chemistry Chemical Physics 22 (30): 17033-17037 (2020)
Conformational Behavior and Optical Properties of a Fluorophore Dimer as a Model of Luminescent Centers in Carbon Dots
F. Siddoque
M. Langer
M. Paloncýová
M. Medved
M. Otyepka
D. Nachtigallová
H. Lischka
A. J. A. Aquino
Journal of Physical Chemistry C 124 (26): 14327-14337 (2020)
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
H. Lischka
R. Shepard
T. Müller
P. G. Szalay
R. M. Pitzer
A. J. A. Aquino
M. M. A. D. Nascimento
M. Barbatti
L. T. Belcher
J. P. Blaudeau
I. B. Jr.
S. R. Brozell
E. A. Carter
A. Das
G. Gidofalvi
L. González
W. L. Hase
G. Kedziora
M. Kertesz
F. Kossoski
F. B. C. Machado
S. Matsika
S. A. D. Monte
D. Nachtigallová
R. Nieman
M. Oppel
C. A. Parish
F. Plasser
R. F. K. Spada
E. A. Stahlberg
E. Ventura
D. R. Yarkony
Z. Zhang
Journal of Chemical Physics 152: 134110 (2020)