| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds
|
Liu, Cuicui
|
|
2015
|
21 |
6 |
p. 1-12
|
artikel
|
| 2 |
A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
|
Yang, Zhuo
|
|
2015
|
21 |
6 |
p. 1-21
|
artikel
|
| 3 |
Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization
|
Baryshnikov, Gleb V.
|
|
2015
|
21 |
6 |
p. 1-9
|
artikel
|
| 4 |
A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field
|
Ren, Fu-de
|
|
2015
|
21 |
6 |
p. 1-9
|
artikel
|
| 5 |
Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile
|
Garcia, Ricardo D’A.
|
|
2015
|
21 |
6 |
p. 1-13
|
artikel
|
| 6 |
Comparative evaluation of several docking tools for docking small molecule ligands to DC-SIGN
|
Jug, Gregor
|
|
2015
|
21 |
6 |
p. 1-12
|
artikel
|
| 7 |
Comparative modeling of hypothetical amyloid pores based on cylindrin
|
Zulpo, Magdalena
|
|
2015
|
21 |
6 |
p. 1-12
|
artikel
|
| 8 |
Comparative study of small boron, silicon and germanium clusters: BmSin and BmGen (m + n = 2–4)
|
Ueno, Leonardo T.
|
|
2015
|
21 |
6 |
p. 1-14
|
artikel
|
| 9 |
Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins
|
Xie, Ju
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
| 10 |
Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F2CSe•••NH3•••HX
|
Guo, Xin
|
|
2015
|
21 |
6 |
p. 1-9
|
artikel
|
| 11 |
Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies
|
Treesuwan, Witcha
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
| 12 |
EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions
|
Margraf, Johannes T.
|
|
2015
|
21 |
6 |
p. 1-7
|
artikel
|
| 13 |
Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study
|
Chi, Baoqian
|
|
2015
|
21 |
6 |
p. 1-8
|
artikel
|
| 14 |
Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations
|
Kumar, Kapil
|
|
2015
|
21 |
6 |
p. 1-13
|
artikel
|
| 15 |
Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes
|
Henao-Holguín, Laura Verónica
|
|
2015
|
21 |
6 |
p. 1-11
|
artikel
|
| 16 |
Ligand effects due to resonance character in LAuCCH− (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis
|
Zhang, Guiqiu
|
|
2015
|
21 |
6 |
p. 1-5
|
artikel
|
| 17 |
Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water
|
J, Meena Devi
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
| 18 |
Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen
|
Srinivasadesikan, V.
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
| 19 |
Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system
|
Gao, Zhengyang
|
|
2015
|
21 |
6 |
p. 1-9
|
artikel
|
| 20 |
Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT
|
Tsipis, Athanassios C.
|
|
2015
|
21 |
6 |
p. 1-20
|
artikel
|
| 21 |
Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys
|
Wang, Chih-Hao
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
| 22 |
Small copper-doped silicon clusters CuSin (n = 4–10) and their anions: structures, thermochemistry, and electron affinities
|
Lin, Lin
|
|
2015
|
21 |
6 |
p. 1-13
|
artikel
|
| 23 |
Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien
|
Adeyinka, Adedapo S.
|
|
2015
|
21 |
6 |
p. 1-18
|
artikel
|
| 24 |
Structures, stability, and electronic properties of novel superalkali-halogen clusters
|
Srivastava, Ambrish Kumar
|
|
2015
|
21 |
6 |
p. 1-7
|
artikel
|
| 25 |
Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2+ cationic dimer: one-face dehydrogenation versus flip dehydrogenation
|
Ma, Jun
|
|
2015
|
21 |
6 |
p. 1-15
|
artikel
|
| 26 |
TDDFT prediction of UV–vis absorption and emission spectra of tocopherols in different media
|
Bakhouche, Kahina
|
|
2015
|
21 |
6 |
p. 1-13
|
artikel
|
| 27 |
The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis
|
Tapia, A.
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
| 28 |
Towards thermally stable cyclophanediene-dihydropyrene photoswitches
|
Khan, Nasir
|
|
2015
|
21 |
6 |
p. 1-11
|
artikel
|
| 29 |
Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors
|
Morales-Bayuelo, Alejandro
|
|
2015
|
21 |
6 |
p. 1-10
|
artikel
|
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