| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect
|
Yang, Jie
|
|
2012
|
18 |
7 |
p. 3329-3339
|
artikel
|
| 2 |
A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters
|
Zhong, Wenhui
|
|
2011
|
18 |
7 |
p. 3051-3060
|
artikel
|
| 3 |
Anion recognition based on halogen bonding: a case study of macrocyclic imidazoliophane receptors
|
Lu, Yunxiang
|
|
2012
|
18 |
7 |
p. 3311-3320
|
artikel
|
| 4 |
A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F–H…π interactions between HF and LBBL (L = −H, ∶CO, :NN, –Cl, –CN and –NC)
|
Yang, Zhao-ming
|
|
2011
|
18 |
7 |
p. 2959-2969
|
artikel
|
| 5 |
Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?
|
Chen, Ying
|
|
2012
|
18 |
7 |
p. 3415-3425
|
artikel
|
| 6 |
Computational study of the Sonogashira cross-coupling reaction in the gas phase and in dichloromethane solution
|
Sikk, Lauri
|
|
2011
|
18 |
7 |
p. 3025-3033
|
artikel
|
| 7 |
Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70
|
Ren, Xiao-Yuan
|
|
2012
|
18 |
7 |
p. 3213-3217
|
artikel
|
| 8 |
Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M = Al and Si, n = 1–9) clusters: comparison with pure gold clusters
|
Li, Yan-Fang
|
|
2011
|
18 |
7 |
p. 3061-3072
|
artikel
|
| 9 |
Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity
|
Pan, Yong
|
|
2011
|
18 |
7 |
p. 3125-3138
|
artikel
|
| 10 |
Does Al4H14— cluster anion exist? High-level ab initio study
|
Moc, Jerzy
|
|
2012
|
18 |
7 |
p. 3427-3438
|
artikel
|
| 11 |
Dynamical probing of allosteric control in nuclear receptors
|
Cunningham, Mark A.
|
|
2012
|
18 |
7 |
p. 3147-3152
|
artikel
|
| 12 |
Experimental and theoretical study of dilute polyacrylamide solutions: effect of salt concentration
|
Chen, Panke
|
|
2011
|
18 |
7 |
p. 3153-3160
|
artikel
|
| 13 |
First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation
|
Lima, Francisco C. A.
|
|
2012
|
18 |
7 |
p. 3243-3253
|
artikel
|
| 14 |
Full-length structural model of RET3 and SEC21 in COPI: identification of binding sites on the appendage for accessory protein recruitment motifs
|
Alisaraie, Laleh
|
|
2011
|
18 |
7 |
p. 3199-3212
|
artikel
|
| 15 |
High-pressure phase transition and thermoelastic properties of europium chalcogenides
|
Gupta, Dinesh C.
|
|
2011
|
18 |
7 |
p. 3003-3012
|
artikel
|
| 16 |
hβ2R–Gαs complex: prediction versus crystal structure—how valuable are predictions based on molecular modeling studies?
|
Straßer, Andrea
|
|
2011
|
18 |
7 |
p. 3439-3444
|
artikel
|
| 17 |
Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study
|
Ahadi, Zohreh
|
|
2011
|
18 |
7 |
p. 2981-2991
|
artikel
|
| 18 |
Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies
|
Wang, Hongke
|
|
2011
|
18 |
7 |
p. 3113-3123
|
artikel
|
| 19 |
In-silico modeling of a novel OXA-51 from β-lactam-resistant Acinetobacter baumannii and its interaction with various antibiotics
|
Tiwari, Vishvanath
|
|
2012
|
18 |
7 |
p. 3351-3361
|
artikel
|
| 20 |
Inter- versus intra-molecular cyclization of tripeptides containing tetrahydrofuran amino acids: a density functional theory study on kinetic control
|
Kumar, N. V. Suresh
|
|
2012
|
18 |
7 |
p. 3181-3197
|
artikel
|
| 21 |
Large gallanes and the PSEPT theory: a theoretical study of GanHn+2 clusters (n = 7–9)
|
Maatallah, Mohamed
|
|
2012
|
18 |
7 |
p. 3321-3328
|
artikel
|
| 22 |
Large-scale virtual screening for the identification of new Helicobacter pylori urease inhibitor scaffolds
|
Azizian, Homa
|
|
2011
|
18 |
7 |
p. 2917-2927
|
artikel
|
| 23 |
Molecular design of aminopolynitroazole-based high-energy materials
|
Ghule, Vikas D.
|
|
2011
|
18 |
7 |
p. 3013-3020
|
artikel
|
| 24 |
Molecular simulation of a series of benzothiazole PI3Kα inhibitors: probing the relationship between structural features, anti-tumor potency and selectivity
|
Wang, Jinan
|
|
2011
|
18 |
7 |
p. 2943-2958
|
artikel
|
| 25 |
Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)
|
Scott, Andrea Michalkova
|
|
2012
|
18 |
7 |
p. 3363-3378
|
artikel
|
| 26 |
On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study
|
Zawada, Agnieszka
|
|
2011
|
18 |
7 |
p. 3073-3086
|
artikel
|
| 27 |
Pharmacophore modeling and virtual screening studies to identify new c-Met inhibitors
|
Tai, Wenting
|
|
2011
|
18 |
7 |
p. 3087-3100
|
artikel
|
| 28 |
Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2
|
Sakkiah, Sugunadevi
|
|
2012
|
18 |
7 |
p. 3267-3282
|
artikel
|
| 29 |
Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity
|
Kalani, Komal
|
|
2012
|
18 |
7 |
p. 3389-3413
|
artikel
|
| 30 |
Planar π-aromatic C3h B6H3+ and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H3+ and D2h C4H4
|
Li, Da-Zhi
|
|
2012
|
18 |
7 |
p. 3161-3167
|
artikel
|
| 31 |
Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube
|
Sun, Shi-Ling
|
|
2012
|
18 |
7 |
p. 3219-3225
|
artikel
|
| 32 |
Protein kinase C mediated pHi-regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanism
|
Huang, Po-Tsang
|
|
2011
|
18 |
7 |
p. 2929-2941
|
artikel
|
| 33 |
Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites
|
Szeląg, Małgorzata
|
|
2011
|
18 |
7 |
p. 2907-2916
|
artikel
|
| 34 |
Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers
|
Mikulski, Damian
|
|
2012
|
18 |
7 |
p. 3255-3266
|
artikel
|
| 35 |
Receptor-guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors
|
Almerico, Anna Maria
|
|
2011
|
18 |
7 |
p. 2885-2895
|
artikel
|
| 36 |
Self-assembly of DNA on a gapped carbon nanotube
|
Bobadilla, Alfredo D.
|
|
2012
|
18 |
7 |
p. 3291-3300
|
artikel
|
| 37 |
Structural analysis of secretory phospholipase A2 from Clonorchis sinensis: therapeutic implications for hepatic fibrosis
|
Hariprasad, Gururao
|
|
2012
|
18 |
7 |
p. 3139-3145
|
artikel
|
| 38 |
Structural, electronic, and elastic properties of K-As compounds: a first principles study
|
Ozisik, Havva Bogaz
|
|
2011
|
18 |
7 |
p. 3101-3112
|
artikel
|
| 39 |
Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study
|
Wang, Huai-Qian
|
|
2011
|
18 |
7 |
p. 2993-3001
|
artikel
|
| 40 |
Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis
|
Wang, Fangfang
|
|
2012
|
18 |
7 |
p. 3227-3242
|
artikel
|
| 41 |
Structure prediction and binding sites analysis of curcin protein of Jatropha curcas using computational approaches
|
Srivastava, Mugdha
|
|
2011
|
18 |
7 |
p. 2971-2979
|
artikel
|
| 42 |
Study of semiconducting nanomaterials under pressure
|
Gupta, Dinesh C.
|
|
2012
|
18 |
7 |
p. 3341-3350
|
artikel
|
| 43 |
SWIFT MODELLER v2.0: a platform-independent GUI for homology modeling
|
Mathur, Abhinav
|
|
2011
|
18 |
7 |
p. 3021-3023
|
artikel
|
| 44 |
Tetraethylorthosilicate as molecular precursor to the formation of amorphous silica networks. A DFT-SCRF study of the base catalyzed hydrolysis
|
Fernandez, Lorenzo
|
|
2012
|
18 |
7 |
p. 3301-3310
|
artikel
|
| 45 |
Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle
|
Elsässer, Brigitta
|
|
2012
|
18 |
7 |
p. 3169-3179
|
artikel
|
| 46 |
Theoretical prediction of the binding free energy for mutants of replication protein A
|
Carra, Claudio
|
|
2011
|
18 |
7 |
p. 3035-3049
|
artikel
|
| 47 |
Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine
|
Xiao-Hong, Li
|
|
2011
|
18 |
7 |
p. 2897-2905
|
artikel
|
| 48 |
The solvation study of carbon, silicon and their mixed nanotubes in water solution
|
Hashemi Haeri, Haleh
|
|
2012
|
18 |
7 |
p. 3379-3388
|
artikel
|
| 49 |
Vector correlations in the F + HO → HF + O reaction and its isotopic variant
|
Zhao, Dan
|
|
2012
|
18 |
7 |
p. 3283-3289
|
artikel
|
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