| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A Feynman dispersion correction: a proof of principle for MNDO
|
Kriebel, Maximilian
|
|
2018
|
24 |
12 |
p. 1-11
|
artikel
|
| 2 |
A multiscale scheme for simulating polymer Tg
|
Wu, Chaofu
|
|
2018
|
24 |
12 |
p. 1-9
|
artikel
|
| 3 |
An Occam’s razor approach to chemical hardness: lex parsimoniae
|
Politzer, Peter
|
|
2018
|
24 |
12 |
p. 1-10
|
artikel
|
| 4 |
Binding of histamine to the H1 receptor—a molecular dynamics study
|
Söldner, Christian A.
|
|
2018
|
24 |
12 |
p. 1-16
|
artikel
|
| 5 |
DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it
|
Nobakht, Yasaman
|
|
2018
|
24 |
12 |
p. 1-11
|
artikel
|
| 6 |
Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations
|
Pounraj, P.
|
|
2018
|
24 |
12 |
p. 1-23
|
artikel
|
| 7 |
Effect of methyl substituents in the reactivity of methylxanthines
|
Coquis, Cristina
|
|
2018
|
24 |
12 |
p. 1-6
|
artikel
|
| 8 |
Electroic and optical properties of germanene/MoS2 heterobilayers: first principles study
|
Li, Hao
|
|
2018
|
24 |
12 |
p. 1-7
|
artikel
|
| 9 |
Evaluating apoenzyme–coenzyme–substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study
|
Zhang, Sikai
|
|
2018
|
24 |
12 |
p. 1-10
|
artikel
|
| 10 |
Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach
|
Rathnayake, Samith
|
|
2018
|
24 |
12 |
p. 1-16
|
artikel
|
| 11 |
Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study
|
Malladi, Srikanth
|
|
2018
|
24 |
12 |
p. 1-9
|
artikel
|
| 12 |
First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis
|
Guin, Surajit
|
|
2018
|
24 |
12 |
p. 1-14
|
artikel
|
| 13 |
In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment
|
Zarezade, Vahid
|
|
2018
|
24 |
12 |
p. 1-19
|
artikel
|
| 14 |
Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine
|
Manna, Debashri
|
|
2018
|
24 |
12 |
p. 1-12
|
artikel
|
| 15 |
Structures of the neutral and positively charged forms of the 4,4′,4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species
|
Safonov, Andrey
|
|
2018
|
24 |
12 |
p. 1-6
|
artikel
|
| 16 |
Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory
|
Landeros-Martínez, Linda-Lucila
|
|
2018
|
24 |
12 |
p. 1-8
|
artikel
|
| 17 |
Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells
|
Song, Yanlin
|
|
2018
|
24 |
12 |
p. 1-13
|
artikel
|
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