Digitale Bibliotheek
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                             26 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study Zhang, Hongping
2014
20 5 p. 1-7
artikel
2 A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture Iuga, Cristina
2014
20 5 p. 1-9
artikel
3 Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8 Kalva, Sukesh
2014
20 5 p. 1-18
artikel
4 Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF Qi, Yuhua
2014
20 5 p. 1-6
artikel
5 Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations Nori-Shargh, Davood
2014
20 5 p. 1-11
artikel
6 DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids Mikula, Hannes
2014
20 5 p. 1-12
artikel
7 Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus Nguyen, Phuong T. V.
2014
20 5 p. 1-12
artikel
8 Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus Nguyen, Phuong T. V.

20 5 artikel
9 Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction Woi, Pei Meng
2014
20 5 p. 1-15
artikel
10 First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene Khosravi, Azadeh
2014
20 5 p. 1-7
artikel
11 Fosfomycin Induced Structural Change in Fosfomycin Resistance Kinases FomA: Molecular Dynamics and Molecular Docking Studies Wu, Yun-Jian
2014
20 5 p. 1-11
artikel
12 Geometries, stabilities and electronic properties of beryllium-silicon Be2Sin clusters Zhang, Shuai
2014
20 5 p. 1-9
artikel
13 Impact sensitivity and crystal lattice compressibility/free space Politzer, Peter
2014
20 5 p. 1-8
artikel
14 Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models Kelterer, Anne-Marie
2014
20 5 p. 1-10
artikel
15 Mechanism of AuCl3-catalyzed cyclization of 1-(Indol-2-yl)-3-alkyn-1-ols: a DFT study Shao, Jingna
2014
20 5 p. 1-14
artikel
16 Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis Penhoat, M. A. Hervé du
2014
20 5 p. 1-8
artikel
17 Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger Prasad, Ajit Kumar
2014
20 5 p. 1-10
artikel
18 Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target Tutone, Marco
2014
20 5 p. 1-10
artikel
19 Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA Shang, Yu-Dong
2014
20 5 p. 1-9
artikel
20 Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study Torres, Ana E.
2014
20 5 p. 1-9
artikel
21 Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation Li, Qingyin
2014
20 5 p. 1-7
artikel
22 Probing the geometries, relative stabilities, and electronic properties of neutral and anionic AgnSm (n + m ≤ 7) clusters Han, Li-Li
2014
20 5 p. 1-10
artikel
23 Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations Strom, Alexander M.
2014
20 5 p. 1-11
artikel
24 Theoretical investigation of a “turn-on” fluorescent sensor induced by complexation of mercury(II) ion Xia, Yong
2014
20 5 p. 1-8
artikel
25 Theoretical investigations on the enhancing effect of the cation–π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH3 (M = Li+, Na+, Cu+, Ag+, Au+; X = Cl, Br) complexes Geng, Dianguo
2014
20 5 p. 1-5
artikel
26 Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst Mazzone, Gloria
2014
20 5 p. 1-8
artikel
                             26 gevonden resultaten
 
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