| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and HO2/O2−$$ {HO}_2/{O}_2^{-} $$ radicals
|
Lespade, Laure
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 2 |
Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study
|
Ponce-Pérez, R.
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 3 |
A DFT study of a set of natural dyes for organic electronics
|
Lima, Igo T.
|
|
2017
|
23 |
12 |
p. 1-9
|
artikel
|
| 4 |
A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries
|
Hosseinian, A.
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 5 |
Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT study
|
Salazar-Villanueva, M.
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 6 |
Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite (101¯4)$$ \left(10\overline{1}4\right) $$ surface: CPMD and DFT calculations
|
Ghatee, Mohammad Hadi
|
|
2017
|
23 |
12 |
p. 1-14
|
artikel
|
| 7 |
Competitive/co-operative interactions in acid base sandwich: role of cation vs. substituents
|
Kalpana, Ayyavoo
|
|
2017
|
23 |
12 |
p. 1-9
|
artikel
|
| 8 |
Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect
|
Yi, Jiacheng
|
|
2017
|
23 |
12 |
p. 1
|
artikel
|
| 9 |
Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug
|
Noori Tahneh, Akram
|
|
2017
|
23 |
12 |
p. 1-15
|
artikel
|
| 10 |
DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands
|
Brahim, Houari
|
|
2017
|
23 |
12 |
p. 1-11
|
artikel
|
| 11 |
Discovering the stacking landscape of a pyridine-pyridine system
|
Sierański, Tomasz
|
|
2017
|
23 |
12 |
p. 1-16
|
artikel
|
| 12 |
Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes
|
Kuamit, Thanawit
|
|
2017
|
23 |
12 |
p. 1-9
|
artikel
|
| 13 |
Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60)
|
Cruz-Borbolla, Julian
|
|
2017
|
23 |
12 |
p. 1-15
|
artikel
|
| 14 |
Electronic properties of the polypyrrole-dopant anions ClO4− and MoO42−: a density functional theory study
|
Ha, Nguyen Ngoc
|
|
2017
|
23 |
12 |
p. 1-8
|
artikel
|
| 15 |
Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence
|
Menacer, Rafik
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 16 |
Electronic structures of elements according to ionization energies
|
Zadeh, Dariush H.
|
|
2017
|
23 |
12 |
p. 1-12
|
artikel
|
| 17 |
Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2ρ (r) and ∇∇2ρ (r)
|
Calvo-Losada, S.
|
|
2017
|
23 |
12 |
p. 1-11
|
artikel
|
| 18 |
Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
|
Heidar-Zadeh, Farnaz
|
|
2017
|
23 |
12 |
p. 1-9
|
artikel
|
| 19 |
Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures
|
Han, Gang
|
|
2017
|
23 |
12 |
p. 1-10
|
artikel
|
| 20 |
Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions
|
Chu, Runtian
|
|
2017
|
23 |
12 |
p. 1-9
|
artikel
|
| 21 |
Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study
|
Shu, Yao
|
|
2017
|
23 |
12 |
p. 1-9
|
artikel
|
| 22 |
Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics
|
Wang, Linyuan
|
|
2017
|
23 |
12 |
p. 1-8
|
artikel
|
| 23 |
Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment
|
Mehralian, Fahimeh
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 24 |
Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives
|
Hang, Gui-Yun
|
|
2017
|
23 |
12 |
p. 1-10
|
artikel
|
| 25 |
Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation
|
Arokiyanathan, Agnes Lincy
|
|
2017
|
23 |
12 |
p. 1-15
|
artikel
|
| 26 |
MS-CASPT2 study of the ground and low lying states of CsH+
|
Škoviera, Ján
|
|
2017
|
23 |
12 |
p. 1-7
|
artikel
|
| 27 |
Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods
|
Lima Bezerra Cavalcanti, Higo de
|
|
2017
|
23 |
12 |
p. 1-10
|
artikel
|
| 28 |
Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame
|
Lai, Wei-Peng
|
|
2017
|
23 |
12 |
p. 1-8
|
artikel
|
| 29 |
TCNE-modified graphene as an adsorbent for N2O molecule: a DFT study
|
Rastegar, Somayeh F.
|
|
2017
|
23 |
12 |
p. 1-6
|
artikel
|
| 30 |
The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms
|
Kaur, Rupendeep
|
|
2017
|
23 |
12 |
p. 1-8
|
artikel
|
| 31 |
The influence of solvent on conformational properties of peptides with Aib residue—a DFT study
|
Wałęsa, Roksana
|
|
2017
|
23 |
12 |
p. 1-12
|
artikel
|
| 32 |
Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)
|
Zhu, Shuang-fei
|
|
2017
|
23 |
12 |
p. 1-14
|
artikel
|
| 33 |
Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene
|
Xue, Zhong-qing
|
|
2017
|
23 |
12 |
p. 1-10
|
artikel
|
| 34 |
Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators
|
Anithaa, V. S.
|
|
2017
|
23 |
12 |
p. 1-16
|
artikel
|
| 35 |
Theoretical investigation on the covalence in AgRnX and XAgRn (X = F – I)
|
Xinying, Li
|
|
2017
|
23 |
12 |
p. 1-8
|
artikel
|
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