| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study in the hydration process of metaphosphoric acid: the importance of the pnictogen interactions
|
Alkorta, Ibon
|
|
2015
|
134 |
3 |
p. 1-8
|
article
|
| 2 |
Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology
|
Oña, Ofelia B.
|
|
2015
|
134 |
3 |
p. 1-9
|
article
|
| 3 |
DFT investigation of the formation of linear aminols as the first step toward the induction of oxidatively generated interstrand cross-link DNA lesions
|
Grüber, Raymond
|
|
2015
|
134 |
3 |
p. 1-7
|
article
|
| 4 |
Diradical character dependence of third-harmonic generation spectra in open-shell singlet systems
|
Nakano, Masayoshi
|
|
2015
|
134 |
3 |
p. 1-9
|
article
|
| 5 |
Identification of the best DFT functionals for a reliable prediction of lignin vibrational properties
|
Barsberg, Søren
|
|
2015
|
134 |
3 |
p. 1-12
|
article
|
| 6 |
Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian
|
Gattuso, Hugo
|
|
2015
|
134 |
3 |
p. 1-8
|
article
|
| 7 |
Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor
|
El Khatib, Muammar
|
|
2015
|
134 |
3 |
p. 1-8
|
article
|
| 8 |
Structural relaxation effects on the lowest $$4f{-}5d$$4f-5d transition of $$\hbox {Ce}^{3+}$$Ce3+ in garnets
|
Phung, Quan Manh
|
|
2015
|
134 |
3 |
p. 1-9
|
article
|
| 9 |
Structures, stabilities, and electronic properties of the neutral and anionic SinSmλ (n = 1–9, λ = 0, −1) clusters: comparison with pure silicon clusters
|
Li, Cheng-Gang
|
|
2015
|
134 |
3 |
p. 1-11
|
article
|
| 10 |
The addition reactions between N-heterocyclic carbenes and fullerenes (C60 and C70): a density functional study
|
Li, Ming-Chung
|
|
2015
|
134 |
3 |
p. 1-9
|
article
|
| 11 |
The driving force role of ruthenacyclobutanes
|
Vummaleti, Sai Vikrama Chaitanya
|
|
2015
|
134 |
3 |
p. 1-6
|
article
|
| 12 |
The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr+: a theoretical study
|
Zhao, Lianming
|
|
2015
|
134 |
3 |
p. 1-13
|
article
|
| 13 |
Theoretical studies on the aminolysis mechanism of propylene carbonate with ammonia
|
Chen, Rong
|
|
2015
|
134 |
3 |
p. 1-12
|
article
|
| 14 |
Theoretical study on the degradation mechanism of carbamate pesticides with OH radicals
|
Sun, Shengmin
|
|
2015
|
134 |
3 |
p. 1-15
|
article
|
| 15 |
The properties of the bonding between CO and ZIF-8 structures: a density functional theory study
|
Wang, Haifeng
|
|
2015
|
134 |
3 |
p. 1-9
|
article
|
| 16 |
Why does deuterium substitution lead to the contraction of X···π distance? Origin of the reverse Ubbelohde effect in XH···π interaction
|
Udagawa, Taro
|
|
2015
|
134 |
3 |
p. 1-5
|
article
|
| 17 |
Why 1,2-quinone derivatives are more stable than their 2,3-analogues?
|
Szatylowicz, Halina
|
|
2015
|
134 |
3 |
p. 1-14
|
article
|
Journal description