| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A CASSCF/CASPT2 investigation on electron detachments from ScSin− (n = 4–6) clusters
|
Nguyen, Minh Thao
|
|
2017
|
23 |
10 |
p. 1-13
|
artikel
|
| 2 |
A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes
|
Hou, Na
|
|
2017
|
23 |
10 |
p. 1-8
|
artikel
|
| 3 |
An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes
|
Sajid, Hasnain
|
|
2017
|
23 |
10 |
p. 1-18
|
artikel
|
| 4 |
Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes
|
Chaparro, Diego
|
|
2017
|
23 |
10 |
p. 1-8
|
artikel
|
| 5 |
Bond length pattern associated with charge carriers in armchair graphene nanoribbons
|
Teixeira, Jonathan Fernando
|
|
2017
|
23 |
10 |
p. 1-6
|
artikel
|
| 6 |
Calculating the geometry and Raman spectrum of physiological bis(l-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems
|
Sabolović, Jasmina
|
|
2017
|
23 |
10 |
p. 1-13
|
artikel
|
| 7 |
Carbon dioxide capture by planar (AlN)n clusters (n=3–5)
|
Guo, Chen
|
|
2017
|
23 |
10 |
p. 1-9
|
artikel
|
| 8 |
Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation
|
Hang, Gui-yun
|
|
2017
|
23 |
10 |
p. 1-9
|
artikel
|
| 9 |
Complexes of arzanol with a Cu2+ ion: a DFT study
|
Mammino, Liliana
|
|
2017
|
23 |
10 |
p. 1-13
|
artikel
|
| 10 |
Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents
|
Aissaoui, Tayeb
|
|
2017
|
23 |
10 |
p. 1-11
|
artikel
|
| 11 |
Computational study of vicarious nucleophilic substitution reactions
|
Meneses, Lorena
|
|
2017
|
23 |
10 |
p. 1-10
|
artikel
|
| 12 |
Computational study on acetophenone in amorphous polyethylene
|
Iwata, Shinya
|
|
2017
|
23 |
10 |
p. 1-9
|
artikel
|
| 13 |
Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified site
|
Gantchev, Tsvetan G.
|
|
2017
|
23 |
10 |
p. 1-16
|
artikel
|
| 14 |
d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics
|
Gorb, Leonid
|
|
2017
|
23 |
10 |
p. 1-9
|
artikel
|
| 15 |
DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center
|
Solano, Jesús Ramírez
|
|
2017
|
23 |
10 |
p. 1-8
|
artikel
|
| 16 |
DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption
|
Zhao, Lei
|
|
2017
|
23 |
10 |
p. 1-9
|
artikel
|
| 17 |
Discovering protein−ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets
|
Mitchell, Miguel O.
|
|
2017
|
23 |
10 |
p. 1-12
|
artikel
|
| 18 |
Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation
|
Mukherjee, Debasish
|
|
2017
|
23 |
10 |
p. 1-14
|
artikel
|
| 19 |
Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation
|
Wang, Linyuan
|
|
2017
|
23 |
10 |
p. 1-7
|
artikel
|
| 20 |
Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein
|
Násztor, Z.
|
|
2017
|
23 |
10 |
p. 1-14
|
artikel
|
| 21 |
N3−$_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes
|
Battaglia, Stefano
|
|
2017
|
23 |
10 |
p. 1-7
|
artikel
|
| 22 |
New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists
|
Oliveira, Aline A.
|
|
2017
|
23 |
10 |
p. 1-15
|
artikel
|
| 23 |
Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions
|
Andrade, Micael D. de
|
|
2017
|
23 |
10 |
p. 1-8
|
artikel
|
| 24 |
Polarization, donor–acceptor interactions, and covalent contributions in weak interactions: a clarification
|
Clark, Timothy
|
|
2017
|
23 |
10 |
p. 1-10
|
artikel
|
| 25 |
Rational redesign of a cation···π···π stacking at cardiovascular Fbw7–Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction
|
Zhou, Jing
|
|
2017
|
23 |
10 |
p. 1-7
|
artikel
|
| 26 |
RETRACTED ARTICLE: Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite
|
Yu, Song
|
|
2017
|
23 |
10 |
p. 1-14
|
artikel
|
| 27 |
Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study
|
Zong, He-Hou
|
|
2017
|
23 |
10 |
p. 1-9
|
artikel
|
| 28 |
The crystal density of nitrogen cubane and other polynitrogen species
|
Moxnes, John F.
|
|
2017
|
23 |
10 |
p. 1-4
|
artikel
|
| 29 |
The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study
|
Wang, Huanjie
|
|
2017
|
23 |
10 |
p. 1-10
|
artikel
|
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