| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials
|
Morello, Glenn R.
|
|
2017
|
23 |
6 |
p. 1-10
|
artikel
|
| 2 |
A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters
|
Fellah, Mehmet Ferdi
|
|
2017
|
23 |
6 |
p. 1-9
|
artikel
|
| 3 |
A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative
|
Mao, Xin
|
|
|
23 |
6 |
p. 1-11
|
artikel
|
| 4 |
Analysis of molecular and (di)atomic dual-descriptor functions and matrices
|
Alcoba, Diego R.
|
|
2017
|
23 |
6 |
p. 1-10
|
artikel
|
| 5 |
A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function
|
Machado, Daniel F. S.
|
|
2017
|
23 |
6 |
p. 1-10
|
artikel
|
| 6 |
APUAMA: a software tool for reaction rate calculations
|
Euclides, Henrique O.
|
|
2017
|
23 |
6 |
p. 1-13
|
artikel
|
| 7 |
Comparative theoretical studies of differently bridged nitramino-substituted ditetrazole 2-N-oxides with high detonation performance and an oxygen balance of around zero
|
Wu, Qiong
|
|
2017
|
23 |
6 |
p. 1-7
|
artikel
|
| 8 |
Computational dissection of allosteric inhibition of the SH2 domain of Bcr-Abl kinase by the monobody inhibitor AS25
|
Ji, Mingfei
|
|
2017
|
23 |
6 |
p. 1-9
|
artikel
|
| 9 |
Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)
|
Barbosa, Nathalia S. V.
|
|
2017
|
23 |
6 |
p. 1-14
|
artikel
|
| 10 |
DFT computational correlations on conformational barriers of Zn2+ and Ni2+ chiral meso-(α,β-unsaturated)- porphyrins
|
Calborean, Adrian
|
|
2017
|
23 |
6 |
p. 1-8
|
artikel
|
| 11 |
DFT study of CO2 and H2O co-adsorption on carbon models of coal surface
|
Gao, Zhengyang
|
|
2017
|
23 |
6 |
p. 1-17
|
artikel
|
| 12 |
Electronic properties modifications of single-wall boron nitride with lithium atom intercalation
|
Sousa, S. P.
|
|
2017
|
23 |
6 |
p. 1-5
|
artikel
|
| 13 |
Erratum to: Theoretical study of the H + HCN → H + HNC process
|
Correa, Eberth
|
|
2017
|
23 |
6 |
p. 1
|
artikel
|
| 14 |
Functional annotation of a novel toxin–antitoxin system Xn-RelT of Xenorhabdus nematophila; a combined in silico and in vitro approach
|
Gautam, Lalit Kumar
|
|
2017
|
23 |
6 |
p. 1-9
|
artikel
|
| 15 |
Iterative stochastic subspace self-consistent field method
|
Loos, Pierre-François
|
|
2017
|
23 |
6 |
p. 1-6
|
artikel
|
| 16 |
Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics
|
Zhang, Miao
|
|
2017
|
23 |
6 |
p. 1-5
|
artikel
|
| 17 |
MD simulation study of the diffusion and local structure of n-alkanes in liquid and supercritical methanol at infinite dilution
|
Feng, Huajie
|
|
2017
|
23 |
6 |
p. 1-11
|
artikel
|
| 18 |
Microsolvation effects on the reactivity of oxy-nucleophiles: the case of gas-phase SN2 reactions of YO−(CH3OH)n=1,2 towards CH3Cl
|
Yun-Yun, Liu
|
|
2017
|
23 |
6 |
p. 1-14
|
artikel
|
| 19 |
QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations
|
Zhang, Jianying
|
|
2017
|
23 |
6 |
p. 1-11
|
artikel
|
| 20 |
Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene
|
Hu, Shide
|
|
2017
|
23 |
6 |
p. 1-10
|
artikel
|
| 21 |
Stability and electronic properties of praseodymium-doped silicon clusters PrSin (n = 12–21)
|
Feng, Yutong
|
|
2017
|
23 |
6 |
p. 1-9
|
artikel
|
| 22 |
Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms
|
Wu, Wen-Jie
|
|
2017
|
23 |
6 |
p. 1-10
|
artikel
|
| 23 |
Theoretical study of noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes
|
Zhao, Qiang
|
|
2017
|
23 |
6 |
p. 1-8
|
artikel
|
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