| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies
|
Esrafili, Mehdi D.
|
|
2013
|
19 |
6 |
p. 2375-2382
|
artikel
|
| 2 |
A comparative theoretical investigation into the strength of the trigger-bond in the Na+, Mg2+ and HF complexes involving the nitro group of R–NO2 (R = –CH3, –NH2 and –OCH3) or the C = C bond of (E)-O2N–CH = CH–NO2
|
Zhang, Lin
|
|
2013
|
19 |
6 |
p. 2499-2507
|
artikel
|
| 3 |
A computational approach to design energetic ionic liquids
|
Singh, Hari Ji
|
|
2013
|
19 |
6 |
p. 2317-2327
|
artikel
|
| 4 |
Acylglucuronide in alkaline conditions: migration vs. hydrolysis
|
Di Meo, Florent
|
|
2013
|
19 |
6 |
p. 2423-2432
|
artikel
|
| 5 |
A DFT method for the study of the antioxidant action mechanism of resveratrol derivatives
|
Benayahoum, Ali
|
|
2013
|
19 |
6 |
p. 2285-2298
|
artikel
|
| 6 |
A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide
|
Ravi, Pasupala
|
|
2013
|
19 |
6 |
p. 2539-2547
|
artikel
|
| 7 |
Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations
|
Ye, Cai-Chao
|
|
2013
|
19 |
6 |
p. 2451-2458
|
artikel
|
| 8 |
An implementation of hydrophobic force in implicit solvent molecular dynamics simulation for packed proteins
|
Duan, Li L.
|
|
2013
|
19 |
6 |
p. 2605-2612
|
artikel
|
| 9 |
Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent
|
Jia, Xiangyu
|
|
2013
|
19 |
6 |
p. 2355-2361
|
artikel
|
| 10 |
A temperature–concentration (T–X) phase diagram calculated using the mean field theory for liquid crystals
|
Yurtseven, Hamit
|
|
2013
|
19 |
6 |
p. 2473-2483
|
artikel
|
| 11 |
Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III’) of benzene
|
Yurtseven, Hamit
|
|
2013
|
19 |
6 |
p. 2243-2248
|
artikel
|
| 12 |
Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods
|
El-Hendawy, Morad M.
|
|
2013
|
19 |
6 |
p. 2329-2334
|
artikel
|
| 13 |
Computational studies on polynitropurines as potential high energy density materials
|
Yan, Ting
|
|
2013
|
19 |
6 |
p. 2235-2242
|
artikel
|
| 14 |
Conformational analysis of alternariol on the quantum level
|
Scharkoi, Olga
|
|
2013
|
19 |
6 |
p. 2567-2572
|
artikel
|
| 15 |
Density functional studies of the stepwise substitution of pyrrole, furan, and thiophene with BCO
|
Qin, Xiao-Fang
|
|
2013
|
19 |
6 |
p. 2309-2315
|
artikel
|
| 16 |
Density functional theory studies on hydroxylamine mechanism of cyclohexanone ammoximation on titanium silicalite-1 catalyst
|
Chu, Chang Qing
|
|
2013
|
19 |
6 |
p. 2217-2224
|
artikel
|
| 17 |
DFT comparison of the OH-initiated degradation mechanisms for five chlorophenoxy herbicides
|
Ren, Xiaohua
|
|
2013
|
19 |
6 |
p. 2249-2263
|
artikel
|
| 18 |
DFT studies of imino and thiocarbonyl ligands with the pentaaqua Mg2+ cation: affinity and associated parameters
|
Costa, Leonardo Moreira da
|
|
2013
|
19 |
6 |
p. 2669-2677
|
artikel
|
| 19 |
Dinitroamino benzene derivatives: a class new potential high energy density compounds
|
Cao, Qiang
|
|
2013
|
19 |
6 |
p. 2205-2210
|
artikel
|
| 20 |
Effects of water content on the tetrahedral intermediate of chymotrypsin - trifluoromethylketone in polar and non-polar media: observations from molecular dynamics simulation
|
Tian, Xue
|
|
2013
|
19 |
6 |
p. 2525-2538
|
artikel
|
| 21 |
Electronic structure and properties of neutral, anionic and cationic silicon–nitrogen nanoclusters
|
Mogren, Muneerah M. Al
|
|
2013
|
19 |
6 |
p. 2657-2668
|
artikel
|
| 22 |
Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species
|
Firme, Caio L.
|
|
2013
|
19 |
6 |
p. 2485-2497
|
artikel
|
| 23 |
Energetics of liposomes encapsulating silica nanoparticles
|
Baowan, Duangkamon
|
|
2013
|
19 |
6 |
p. 2459-2472
|
artikel
|
| 24 |
Excited-state relaxation paths of oxo/hydroxy and N9H/N7H tautomers of guanine: a CC2 theoretical study
|
Delchev, Vassil B.
|
|
2013
|
19 |
6 |
p. 2299-2308
|
artikel
|
| 25 |
First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes
|
Chigo Anota, Ernesto
|
|
2013
|
19 |
6 |
p. 2335-2341
|
artikel
|
| 26 |
Global and local chemical reactivities of mutagen X and simple derivatives
|
Rincon, Elizabeth
|
|
2013
|
19 |
6 |
p. 2573-2582
|
artikel
|
| 27 |
Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI
|
Chen, Lin
|
|
2013
|
19 |
6 |
p. 2647-2656
|
artikel
|
| 28 |
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective
|
Esrafili, Mehdi D.
|
|
2013
|
19 |
6 |
p. 2559-2566
|
artikel
|
| 29 |
Investigation by MD simulation of the key residues related to substrate-binding and heme-release in human ferrochelatase
|
Wang, Yaxue
|
|
2013
|
19 |
6 |
p. 2509-2518
|
artikel
|
| 30 |
Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5
|
Wang, Wei
|
|
2013
|
19 |
6 |
p. 2635-2645
|
artikel
|
| 31 |
Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1,4,5,8 -tetraazadecalin (TNAD) with some propellants
|
Xiao-Hong, Li
|
|
2013
|
19 |
6 |
p. 2391-2397
|
artikel
|
| 32 |
Molecular dynamics study of hell’s gate globin I (HGbI) from a methanotrophic extremophile: oxygen migration through a large cavity
|
Newhouse, E. Irene
|
|
2013
|
19 |
6 |
p. 2265-2271
|
artikel
|
| 33 |
Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6
|
Nori-Shargh, Davood
|
|
2013
|
19 |
6 |
p. 2549-2557
|
artikel
|
| 34 |
Optical properties of GaAs nanocrystals: influence of an electric field
|
Javan, Masoud Bezi
|
|
2013
|
19 |
6 |
p. 2273-2283
|
artikel
|
| 35 |
Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations
|
Nishino, Shinya
|
|
2013
|
19 |
6 |
p. 2363-2373
|
artikel
|
| 36 |
PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity?
|
Amić, Dragan
|
|
2013
|
19 |
6 |
p. 2593-2603
|
artikel
|
| 37 |
Prodrugs for masking bitter taste of antibacterial drugs—a computational approach
|
Karaman, Rafik
|
|
2013
|
19 |
6 |
p. 2399-2412
|
artikel
|
| 38 |
Representing descriptors derived from multiple conformations as uncertain features for machine learning
|
Norinder, Ulf
|
|
2013
|
19 |
6 |
p. 2679-2685
|
artikel
|
| 39 |
Sensing behavior of Al-rich AlN nanotube toward hydrogen cyanide
|
Beheshtian, Javad
|
|
2013
|
19 |
6 |
p. 2197-2203
|
artikel
|
| 40 |
Stabilization of gold nanowires inside nanoaggregates of cyclo[8]thiophene, cyclo[8]selenophene, and cyclo[8]tellurophene: a theoretical study
|
Huang, Xiaomin
|
|
2013
|
19 |
6 |
p. 2343-2353
|
artikel
|
| 41 |
Structure of dipeptides having N-terminal selenocysteine residues: a DFT study in gas and aqueous phase
|
Mandal, Shilpi
|
|
2013
|
19 |
6 |
p. 2613-2623
|
artikel
|
| 42 |
Studies on structures and electron affinities of the simplest alkyl dithio radicals and their anions with gaussian-3 theory and density functional theory
|
Gao, Aifang
|
|
2013
|
19 |
6 |
p. 2443-2449
|
artikel
|
| 43 |
Theoretical investigation of Co(0)-catalyzed intramolecular hydroacylation of 4-pentenal
|
Meng, Qingxi
|
|
2013
|
19 |
6 |
p. 2225-2234
|
artikel
|
| 44 |
Theoretical studies on the thermodynamic properties, densities, detonation properties, and pyrolysis mechanisms of trinitromethyl-substituted aminotetrazole compounds
|
Lin, He
|
|
2013
|
19 |
6 |
p. 2413-2422
|
artikel
|
| 45 |
Theoretical study about the 5-azido-1H-tetrazole and its ion salts
|
Wang, Kun
|
|
2013
|
19 |
6 |
p. 2383-2389
|
artikel
|
| 46 |
Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives—green and powerful oxidants for energetic materials
|
Wang, Peng Cheng
|
|
2013
|
19 |
6 |
p. 2583-2591
|
artikel
|
| 47 |
Theoretical study on rate constants for the reactions of CF3CH2NH2 (TFEA) with the hydroxyl radical at 298 K and atmospheric pressure
|
Mishra, Bhupesh Kumar
|
|
2013
|
19 |
6 |
p. 2189-2195
|
artikel
|
| 48 |
Theoretical study on the functionalization of BC2N nanotube with amino groups
|
Beheshtian, Javad
|
|
2013
|
19 |
6 |
p. 2211-2216
|
artikel
|
| 49 |
Theoretical study on the structures and properties of mixtures of urea and choline chloride
|
Sun, Hui
|
|
2013
|
19 |
6 |
p. 2433-2441
|
artikel
|
| 50 |
The substitution reaction of (CNC)Fe−2N2 with CO
|
Liu, Hongyan
|
|
2013
|
19 |
6 |
p. 2625-2633
|
artikel
|
| 51 |
Trivalent cations switch the selectivity in nanopores
|
Albesa, Alberto G.
|
|
2013
|
19 |
6 |
p. 2183-2188
|
artikel
|
| 52 |
Why tazobactam and sulbactam have different intermediates population with SHV-1 β-lactamase: a molecular dynamics study
|
Li, Rui
|
|
2013
|
19 |
6 |
p. 2519-2524
|
artikel
|
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