| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Alternative mechanism of silane addition to the imido complex (tBuN=)2Mo(PMe3)2. A quantum chemical study
|
Okhapkin, Andrey I.
|
|
2015
|
1074 |
C |
p. 83-90
8 p.
|
artikel
|
| 2 |
A novel Rys quadrature algorithm for use in the calculation of electron repulsion integrals
|
Shizgal, Bernie D.
|
|
2015
|
1074 |
C |
p. 178-184
7 p.
|
artikel
|
| 3 |
A theoretical investigation into thiophenic derivative cracking mechanism over acidic and cation-exchanged beta zeolites
|
Mao, Xinfeng
|
|
2015
|
1074 |
C |
p. 112-124
13 p.
|
artikel
|
| 4 |
Computational study on mechanisms of the anticancer drug: Cisplatin and novel polynuclear platinum(II) interaction with sulfur-donor biomolecules and DNA purine bases
|
Chen, Bofei
|
|
2015
|
1074 |
C |
p. 36-49
14 p.
|
artikel
|
| 5 |
Direct minimization: Alternative to the traditional L 2 norm to derive partial atomic charges
|
Haschka, Thomas
|
|
2015
|
1074 |
C |
p. 50-57
8 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2015
|
1074 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Electronic transport properties of diamondoids
|
Matsuura, Yukihito
|
|
2015
|
1074 |
C |
p. 131-135
5 p.
|
artikel
|
| 8 |
Exploring the energy landscape of Pt x Au115−x nanoalloys
|
Dessens-Félix, Maribel
|
|
2015
|
1074 |
C |
p. 150-156
7 p.
|
artikel
|
| 9 |
First-principles calculation of structural, electronic, and optical properties of wurtzite–stannite Cu2MgSi(S x Se1− x )4 alloys
|
Li, Dan
|
|
2015
|
1074 |
C |
p. 163-167
5 p.
|
artikel
|
| 10 |
First principles study on the size evolution and stability of (AgF) n (n =1–12) clusters
|
Song, Chongfu
|
|
2015
|
1074 |
C |
p. 157-162
6 p.
|
artikel
|
| 11 |
Interplay between hydrogen bond and single-electron tetrel bond: H3C⋯COX2⋯HY and H3C⋯CSX2⋯HY (X=F, Cl; Y=CN, NC) complexes as a working model
|
Rezaei, Zahra
|
|
2015
|
1074 |
C |
p. 101-106
6 p.
|
artikel
|
| 12 |
Kinetic mechanisms of hydrogen abstraction reactions from methanol by methyl, triplet methylene and formyl radicals
|
Shi, Jun
|
|
2015
|
1074 |
C |
p. 73-82
10 p.
|
artikel
|
| 13 |
Molecular models of site-isolated cobalt, rhodium, and iridium catalysts supported on zeolites: Ligand bond dissociation energies
|
Chen, Mingyang
|
|
2015
|
1074 |
C |
p. 58-72
15 p.
|
artikel
|
| 14 |
Multiple approach to model unpaired spin density effects in H-ZSM5 zeolite with extra-framework O atom: H-abstraction reaction from methane
|
Rutigliano, Maria
|
|
2015
|
1074 |
C |
p. 9-18
10 p.
|
artikel
|
| 15 |
Reaction mechanisms and kinetics of the isomerization processes of naphthalene peroxy radicals
|
Shiroudi, Abolfazl
|
|
2015
|
1074 |
C |
p. 26-35
10 p.
|
artikel
|
| 16 |
Samarium doped silicon clusters SmSi n (n =3–10) and their anions: Structures, thermochemistry, electron affinities, and magnetic moments
|
Xie, Xiaohong
|
|
2015
|
1074 |
C |
p. 1-8
8 p.
|
artikel
|
| 17 |
Simple empirical models for predicting electron correlation in small molecular systems
|
Is̆tvanková, Zuzana
|
|
2015
|
1074 |
C |
p. 136-141
6 p.
|
artikel
|
| 18 |
Solvation effect on the excited-state intramolecular proton transfer mechanism of 1-morpholinylmethyl-2-naphthol
|
Cui, Yanling
|
|
2015
|
1074 |
C |
p. 125-130
6 p.
|
artikel
|
| 19 |
Strained ring motif at silica surfaces: A quantum mechanical study of their reactivity towards protic molecules
|
Rimola, Albert
|
|
2015
|
1074 |
C |
p. 168-177
10 p.
|
artikel
|
| 20 |
Structural properties of high-energy N12C6 molecules: Cyclic hexamers of NCN
|
Ross, Nikko
|
|
2015
|
1074 |
C |
p. 194-197
4 p.
|
artikel
|
| 21 |
Study of structure, energy, and electronic properties of small-sized Si x Ge y (x + y =2–8) alloy clusters based on density functional tight binding calculations
|
Wu, Lijun
|
|
2015
|
1074 |
C |
p. 185-193
9 p.
|
artikel
|
| 22 |
The influence of B′(5d)-site substitution on structural, electronic and magnetic properties of Mn-based Ba2MnB′O6 (B′=W, Re and Os): DFT-LSDA(+U) computational approaches
|
Musa Saad H.-E., M.
|
|
2015
|
1074 |
C |
p. 107-111
5 p.
|
artikel
|
| 23 |
Theoretical predictions of nonlinear optical characteristics of novel chromophores with quinoxalinone moieties
|
Levitskaya, A.I.
|
|
2015
|
1074 |
C |
p. 91-100
10 p.
|
artikel
|
| 24 |
Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO
|
Wei, Wen-mei
|
|
2015
|
1074 |
C |
p. 142-149
8 p.
|
artikel
|
| 25 |
The pseudo Jahn–Teller effect of puckering in pentatomic unsaturated rings C4AE5, A=N, P, As, E=H, F, Cl
|
Ilkhani, Ali R.
|
|
2015
|
1074 |
C |
p. 19-25
7 p.
|
artikel
|
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