| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison of X-ray and calculated structures of the enzyme MTH1
|
Ryan, Hannah
|
|
2016
|
22 |
7 |
p. 1-18
|
artikel
|
| 2 |
A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study
|
Yildiz, Cem Burak
|
|
2016
|
22 |
7 |
p. 1-7
|
artikel
|
| 3 |
A method for fast safety screening of explosives in terms of crystal packing and molecular stability
|
Hu, Xiaohua
|
|
2016
|
22 |
7 |
p. 1-9
|
artikel
|
| 4 |
Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT)
|
Morales-Bayuelo, Alejandro
|
|
2016
|
22 |
7 |
p. 1-7
|
artikel
|
| 5 |
Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products
|
Xu, Bing
|
|
2016
|
22 |
7 |
p. 1-13
|
artikel
|
| 6 |
Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde
|
Mo, Lixin
|
|
2016
|
22 |
7 |
p. 1-8
|
artikel
|
| 7 |
Comparative theoretical kinetics and thermodynamics study on high-energy insensitive explosive 1,1-diamino-2,2-dinitroethene synthesis
|
Liu, Min-Hsien
|
|
2016
|
22 |
7 |
p. 1-10
|
artikel
|
| 8 |
Computer-simulation-based selection of optimal monomer for imprinting of tri-O-acetyl adenosine in a polymer matrix: calculations for benzene solution
|
Douhaya, Ya. V.
|
|
2016
|
22 |
7 |
p. 1-8
|
artikel
|
| 9 |
Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels
|
Demianenko, Pavlo
|
|
2016
|
22 |
7 |
p. 1-11
|
artikel
|
| 10 |
Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis
|
Venkataramanan, Natarajan Sathiyamoorthy
|
|
2016
|
22 |
7 |
p. 1-11
|
artikel
|
| 11 |
DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd2+: NBO, NEDA, and QTAIM analyses
|
Behjatmanesh-Ardakani, R.
|
|
2016
|
22 |
7 |
p. 1-11
|
artikel
|
| 12 |
Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces
|
Gao, Zhengyang
|
|
2016
|
22 |
7 |
p. 1-11
|
artikel
|
| 13 |
Effects of ionization on stability of 1-methylcytosine — DFT and PCM studies
|
Raczyńska, Ewa D.
|
|
2016
|
22 |
7 |
p. 1-14
|
artikel
|
| 14 |
Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities
|
Wu, Gaoyin
|
|
2016
|
22 |
7 |
p. 1-7
|
artikel
|
| 15 |
Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene
|
Zhang, Minhua
|
|
2016
|
22 |
7 |
p. 1-9
|
artikel
|
| 16 |
Hydration effect on proton transfer in melamine−cyanuric acid complex
|
Yan, Shihai
|
|
2016
|
22 |
7 |
p. 1-11
|
artikel
|
| 17 |
Ligand binding to anti-cancer target CD44 investigated by molecular simulations
|
Nguyen, Tin Trung
|
|
2016
|
22 |
7 |
p. 1-14
|
artikel
|
| 18 |
Metal binding mediated conformational change of XPA protein:a potential cytotoxic mechanism of nickel in the nucleotide excision repair
|
Hu, Jianping
|
|
2016
|
22 |
7 |
p. 1-19
|
artikel
|
| 19 |
Modeling prepolymerization step of a serotonin imprinted polymer
|
Gündeğer, Ersin
|
|
2016
|
22 |
7 |
p. 1-11
|
artikel
|
| 20 |
Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers
|
Bae, Se Won
|
|
2016
|
22 |
7 |
p. 1-7
|
artikel
|
| 21 |
Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(II): a theoretical study
|
Bahrami, Homayoon
|
|
2016
|
22 |
7 |
p. 1-18
|
artikel
|
| 22 |
Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase—a potential target to reduce Fusarium head blight disease
|
Bresso, E.
|
|
2016
|
22 |
7 |
p. 1-13
|
artikel
|
| 23 |
Theoretical insights into the properties of amino acid ionic liquids in aqueous solution
|
Zhu, Xueying
|
|
2016
|
22 |
7 |
p. 1-10
|
artikel
|
| 24 |
Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H2SiAlCl3 with ethylene
|
Zhang, Mingxia
|
|
2016
|
22 |
7 |
p. 1-7
|
artikel
|
| 25 |
Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies
|
Aslanzadeh, Saeed
|
|
2016
|
22 |
7 |
p. 1-6
|
artikel
|
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