nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Absolute value of the nuclear magnetic shielding of silicon and germanium atoms in Si/Ge(CH3)4
|
Maldonado, Alejandro F. |
|
2015 |
459 |
C |
p. 125-130 6 p. |
artikel |
2 |
Analysis of librational modes of ice XI studied by Car–Parrinello molecular dynamics
|
Gług, Maciej |
|
2015 |
459 |
C |
p. 102-111 10 p. |
artikel |
3 |
Antimicrobial activity of TiO2:Ag nanocrystalline heterostructures: Experimental and theoretical insights
|
André, Rafaela S. |
|
2015 |
459 |
C |
p. 87-95 9 p. |
artikel |
4 |
Contents
|
|
|
2015 |
459 |
C |
p. iii-viii nvt p. |
artikel |
5 |
DFT simulation of the heteroannelated octatetraenes vibronic spectra with the Franck–Condon and Herzberg–Teller approaches including Duschinsky effect
|
Karaush, Nataliya N. |
|
2015 |
459 |
C |
p. 65-71 7 p. |
artikel |
6 |
Different dynamic behaviors of the dissociation and recombination reactions in a model calculation of polyethylene by first-principles steered molecular dynamics simulation
|
Higuchi, Yuji |
|
2015 |
459 |
C |
p. 96-101 6 p. |
artikel |
7 |
Effect of the band structure of the electrodes on the non-adiabatic electron tunneling through a one-level redox molecule
|
Medvedev, Igor G. |
|
2015 |
459 |
C |
p. 155-171 17 p. |
artikel |
8 |
Extracting dimer structures from simulations of organic-based materials using QM/MM methods
|
Pérez-Jiménez, A.J. |
|
2015 |
459 |
C |
p. 112-124 13 p. |
artikel |
9 |
Formation and annihilation of positronium in silica aerogels under atmosphere of oxygen and nitrogen mixture
|
Zhou, Yawei |
|
2015 |
459 |
C |
p. 81-86 6 p. |
artikel |
10 |
IFC (Editorial Board)
|
|
|
2015 |
459 |
C |
p. IFC- 1 p. |
artikel |
11 |
Investigation of oxygen vibrational relaxation by quasi-classical trajectory method
|
Andrienko, Daniil |
|
2015 |
459 |
C |
p. 1-13 13 p. |
artikel |
12 |
Ion assisted structural collapse of a single stranded DNA: A molecular dynamics approach
|
Ghosh, Soumadwip |
|
2015 |
459 |
C |
p. 137-147 11 p. |
artikel |
13 |
Long range electron transfer reactions in solution: An analytically solvable model
|
Diwaker, |
|
2015 |
459 |
C |
p. 19-23 5 p. |
artikel |
14 |
Molecular motion in phases II and III of CsHSO4 by static NMR and MAS NMR
|
Lim, Ae Ran |
|
2015 |
459 |
C |
p. 59-64 6 p. |
artikel |
15 |
Multireference configuration interaction study of dichlorocarbene
|
Sun, Erping |
|
2015 |
459 |
C |
p. 54-58 5 p. |
artikel |
16 |
Nonadiabatic ab initio molecular dynamics of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene
|
Ohta, Ayumi |
|
2015 |
459 |
C |
p. 45-53 9 p. |
artikel |
17 |
Off-center instability of Nb5+ in KNbO3 under ambient pressure
|
Polinger, Victor |
|
2015 |
459 |
C |
p. 72-80 9 p. |
artikel |
18 |
On the directional character of orbital compression: A model study of the electric properties of LiH–(He) n complexes
|
Chołuj, Marta |
|
2015 |
459 |
C |
p. 24-30 7 p. |
artikel |
19 |
p-N,N′-tetraacetylodiaminodurene. The structure and vibrational spectra
|
Bator, G. |
|
2015 |
459 |
C |
p. 148-154 7 p. |
artikel |
20 |
Structural and electronic properties of V2B n (n =1–10) clusters
|
Zhang, Li-Nan |
|
2015 |
459 |
C |
p. 131-136 6 p. |
artikel |
21 |
The binding of small carbazole derivative (P7C3) to protofibrils of the Alzheimer’s disease and β-secretase: Molecular dynamics simulation studies
|
Faghih, Zeinab |
|
2015 |
459 |
C |
p. 31-39 9 p. |
artikel |
22 |
The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene
|
Olsen, Stine T. |
|
2015 |
459 |
C |
p. 40-44 5 p. |
artikel |
23 |
Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study
|
Volkova, Evgeniya I. |
|
2015 |
459 |
C |
p. 14-18 5 p. |
artikel |
24 |
Unusual interfacial phenomena at a surface of fullerite and carbon nanotubes
|
Gun’ko, Vladimir M. |
|
2015 |
459 |
C |
p. 172-185 14 p. |
artikel |