| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene
|
Valiev, R. R.
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 2 |
A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation
|
Varnali, Tereza
|
|
2016
|
22 |
9 |
p. 1-6
|
artikel
|
| 3 |
A Monte Carlo–quantum mechanics study of a solvatochromic π* probe
|
Domínguez, Moisés
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 4 |
A theoretical study on monoatomic BN nanochains and nanorings
|
Rizi, Rouhollah Namazi
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 5 |
Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine
|
Lan, Wenbo
|
|
2016
|
22 |
9 |
p. 1-7
|
artikel
|
| 6 |
Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin
|
Maia, Pollyanna P.
|
|
2016
|
22 |
9 |
p. 1-7
|
artikel
|
| 7 |
Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods
|
Bañuelos-Hernandez, Angel E.
|
|
2016
|
22 |
9 |
p. 1-7
|
artikel
|
| 8 |
De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach
|
Liu, Yi-zhou
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 9 |
DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers
|
Zhang, Jian
|
|
2016
|
22 |
9 |
p. 1-9
|
artikel
|
| 10 |
Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles
|
Zhou, Yang
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 11 |
Effect of electric charging on the velocity of water flow in CNT
|
Abbasi, Hossein Reza
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 12 |
Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
|
Petelski, Andre N.
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 13 |
Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies
|
Sakhteman, Amirhossein
|
|
2016
|
22 |
9 |
p. 1-11
|
artikel
|
| 14 |
Fibpredictor: a computational method for rapid prediction of amyloid fibril structures
|
Tabatabaei Ghomi, Hamed
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 15 |
Force-field parameters for beryllium complexes in amorphous layers
|
Emelyanova, Svetlana
|
|
2016
|
22 |
9 |
p. 1-9
|
artikel
|
| 16 |
Formation of β-cyclodextrin complexes in an anhydrous environment
|
Sifaoui, Hocine
|
|
2016
|
22 |
9 |
p. 1-13
|
artikel
|
| 17 |
H2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculations
|
Sun, Xiongfei
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
| 18 |
Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs
|
Li, Jianzong
|
|
2016
|
22 |
9 |
p. 1-12
|
artikel
|
| 19 |
Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study
|
Reinhardt, Clorice R.
|
|
2016
|
22 |
9 |
p. 1-15
|
artikel
|
| 20 |
In silico studies of the interaction between BRN2 protein and MORE DNA
|
Vale Coelho, Ivan Evangelista do
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 21 |
In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials
|
Sharma, Drista
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 22 |
Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2
|
Canales, M.
|
|
2016
|
22 |
9 |
p. 1-5
|
artikel
|
| 23 |
Investigation of the mechanisms of photo-induced formation of cyclobutane dimers of cytosine and 2,4-diaminopyrimidine
|
Kancheva, Pavlina B.
|
|
2016
|
22 |
9 |
p. 1-11
|
artikel
|
| 24 |
Molecular cloning and in silico characterization of knottin peptide, U2-SCRTX-Lit2, from brown spider (Loxosceles intermedia) venom glands
|
Meissner, Gabriel Otto
|
|
2016
|
22 |
9 |
p. 1-13
|
artikel
|
| 25 |
Molecular modeling of Gly80 and Ser80 variants of human group IID phospholipase A2 and their receptor complexes: potential basis for weight loss in chronic obstructive pulmonary disease
|
Khan, Mohd Imran
|
|
2016
|
22 |
9 |
p. 1-11
|
artikel
|
| 26 |
Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor
|
Fossépré, Mathieu
|
|
2016
|
22 |
9 |
p. 1-20
|
artikel
|
| 27 |
Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations
|
Wood, Irene
|
|
2016
|
22 |
9 |
p. 1-9
|
artikel
|
| 28 |
On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents
|
Oruganti, Baswanth
|
|
2016
|
22 |
9 |
p. 1-11
|
artikel
|
| 29 |
Photoinduced hydrogen-bonding dynamics
|
Chu, Tian-shu
|
|
2016
|
22 |
9 |
p. 1-19
|
artikel
|
| 30 |
Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study
|
Kroutil, Ondřej
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 31 |
Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation
|
Wang, Ning
|
|
2016
|
22 |
9 |
p. 1-12
|
artikel
|
| 32 |
The dopamine D2 receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamics
|
Kaczor, Agnieszka A.
|
|
2016
|
22 |
9 |
p. 1-14
|
artikel
|
| 33 |
Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene
|
Matczak, Piotr
|
|
2016
|
22 |
9 |
p. 1-11
|
artikel
|
| 34 |
Theoretical study of coupling p-aminothiophenol to hydroazo- and azo-adducts on Au(111)
|
Lang, Xiufeng
|
|
2016
|
22 |
9 |
p. 1-6
|
artikel
|
| 35 |
Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes
|
Costa, Alexandre
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 36 |
Theoretical study on the oligomerization mechanisms of bihydroxysilicone
|
Cheng, Xueli
|
|
2016
|
22 |
9 |
p. 1-10
|
artikel
|
| 37 |
Two-dimensional boron nitride structures functionalization: first principles studies
|
Ponce-Pérez, R.
|
|
2016
|
22 |
9 |
p. 1-8
|
artikel
|
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