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Quasirelativistic two-component core excitations and polarisabilities from a damped-response formulation of the Bethe–Salpeter equation
Max Kehry
2020-05-23T17:52:25Z
Accurate determination of the enhancement factor
X
for the nuclear Schiff moment in
205
TlF molecule based on the four-component relativistic coupled-cluster theory
Minori Abe
2020-05-23T17:52:01Z
A computational journey in the CH
2
O
2
S land: an accurate rotational and ro-vibrational analysis of the sulfene molecule and the O,S- and O,O-monothiocarbonic acids
S. Alessandrini
2020-05-21T13:46:01Z
Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing
Koichi Miyagawa
2020-05-21T13:45:45Z
RPA(D) and HRPA(D): calculation of carbon–carbon spin–spin coupling constants for saturated cycloalkanes
Christoffer H. S. Møller
2020-05-19T13:25:38Z
C
20
fullerene and its boron- and nitrogen-doped counterparts as an efficient catalyst for CO oxidation
Nasim Hassani
2020-05-19T13:25:20Z
Theoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory
Edison Salazar
2020-05-14T14:20:34Z
Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation
Lamia Kara Zaitri
2020-05-13T16:49:18Z
Rovibrational transition properties of the X
1
Σ
+
and A
1
Π states of carbon monosulfide
Wei Xing
2020-05-07T11:25:21Z
Low-temperature high-resolution absorption spectrum of
14
NH
3
in the
ν
1
+
ν
3
band region (1.51 μm)
T. Földes
2020-05-07T09:08:15Z
