| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A detailed theoretical investigation on the excited-state intramolecular proton-transfer mechanism of 3-BTHPB chemosensor
|
Yang, Dapeng
|
|
2015
|
134 |
5 |
p. 1-7
|
article
|
| 2 |
A divide-and-conquer method with approximate Fermi levels for parallel computations
|
Yoshikawa, Takeshi
|
|
2015
|
134 |
5 |
p. 1-11
|
article
|
| 3 |
A molecular dynamics study of the evolution from the formation of the $${\text {C}}_{6}{\text {F}}_{6}$$C6F6–($${\text {H}}_{2}{\text {O}})_{n}$$H2O)n small aggregates to the $${\text {C}}_{6}{\text {F}}_{6}$$C6F6 solvation
|
Albertí, M.
|
|
2015
|
134 |
5 |
p. 1-12
|
article
|
| 4 |
Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected
|
Alipour, Mojtaba
|
|
2015
|
134 |
5 |
p. 1-7
|
article
|
| 5 |
Development of force field parameters for cyclopentane-modified peptide nucleic acids
|
Manukyan, Anna K.
|
|
2015
|
134 |
5 |
p. 1-21
|
article
|
| 6 |
Dual fluorescence of 4-(dimethylamino)-pyridine: a comparative linear response TDDFT versus state-specific CASSCF study including solvent with the PCM model
|
López-de-Luzuriaga, José M.
|
|
2015
|
134 |
5 |
p. 1-12
|
article
|
| 7 |
Effect of van der Waals interactions in the DFT description of self-assembled monolayers of thiols on gold
|
Fajín, José L. C.
|
|
2015
|
134 |
5 |
p. 1-13
|
article
|
| 8 |
Electronic effects on the reaction mechanism of the metalloenzyme peptide deformylase
|
Fell, Jason S.
|
|
2015
|
134 |
5 |
p. 1-7
|
article
|
| 9 |
Electronic transport properties of linear homocatenated indium chains
|
Matsuura, Yukihito
|
|
2015
|
134 |
5 |
p. 1-6
|
article
|
| 10 |
Explicitly correlated interaction potential energy profile of imidazole + CO2 complex
|
Dalbouha, S.
|
|
2015
|
134 |
5 |
p. 1-10
|
article
|
| 11 |
Flavonols on graphene: a DFT insight
|
García, Gregorio
|
|
2015
|
134 |
5 |
p. 1-13
|
article
|
| 12 |
Invariant time-dependent exchange perturbation theory and its application to the particles collision problem
|
Orlenko, E. V.
|
|
2015
|
134 |
5 |
p. 1-16
|
article
|
| 13 |
Multireference X-ray emission and absorption spectroscopy calculations from Monte Carlo configuration interaction
|
Coe, Jeremy P.
|
|
2015
|
134 |
5 |
p. 1-7
|
article
|
| 14 |
Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations
|
Pham, Thanh Tung
|
|
2015
|
134 |
5 |
p. 1-14
|
article
|
| 15 |
Revisiting the mechanism and the influence of the excitation wavelength on the surface-enhanced Raman scattering of the pyridine–Ag20 system
|
Ramos-Berdullas, Nicolás
|
|
2015
|
134 |
5 |
p. 1-13
|
article
|
| 16 |
Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids
|
Chaalane, Amar
|
|
2015
|
134 |
5 |
p. 1-7
|
article
|
| 17 |
Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell
|
Zhang, Ting-Ting
|
|
2015
|
134 |
5 |
p. 1-8
|
article
|
| 18 |
Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents
|
Junqueira, Georgia M. A.
|
|
2015
|
134 |
5 |
p. 1-7
|
article
|
| 19 |
Theoretical study on the mechanism of self-cleavage reaction of the glmS ribozyme
|
Dong, Xue
|
|
2015
|
134 |
5 |
p. 1-10
|
article
|
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