| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations
|
Liu, Zeyu
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 2 |
A 2D covalent organic framework as a sensor for detecting formaldehyde
|
Wang, Yaping
|
|
2018
|
24 |
7 |
p. 1-7
|
artikel
|
| 3 |
A DFT study of the structural and electronic properties of periodic forms of aniline and pyrrole polymers and aniline–pyrrole copolymer
|
Sardari, Manijeh
|
|
2018
|
24 |
7 |
p. 1-10
|
artikel
|
| 4 |
Adsorption of phenylacetylene and styrene on palladium surface: a DFT study
|
Shamsiev, Ravshan S.
|
|
2018
|
24 |
7 |
p. 1-8
|
artikel
|
| 5 |
A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies
|
Custodio, Rogério
|
|
2018
|
24 |
7 |
p. 1-12
|
artikel
|
| 6 |
Analyzing ZnO clusters through the density-functional theory
|
Zaragoza, Irineo-Pedro
|
|
2018
|
24 |
7 |
p. 1-13
|
artikel
|
| 7 |
An analysis of the interactions between folic acid and aromatic guest molecules
|
Gupta, Rajat
|
|
2018
|
24 |
7 |
p. 1-8
|
artikel
|
| 8 |
An investigation into possible quantum chaos in the H2 molecule under intense laser fields via Ehrenfest phase space (EPS) trajectories
|
Sadhukhan, Mainak
|
|
2018
|
24 |
7 |
p. 1-7
|
artikel
|
| 9 |
Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin
|
Jeliński, Tomasz
|
|
2018
|
24 |
7 |
p. 1-17
|
artikel
|
| 10 |
Are homoleptic complexes of ethylene with group 12 metals isolable in solution? A DFT study
|
Fianchini, Mauro
|
|
2018
|
24 |
7 |
p. 1-14
|
artikel
|
| 11 |
A residue of motif III positions the helicase domains of motor subunit HsdR in restriction-modification enzyme EcoR124I
|
Sinha, Dhiraj
|
|
2018
|
24 |
7 |
p. 1-11
|
artikel
|
| 12 |
Assessment of density prediction methods based on molecular surface electrostatic potential
|
Nirwan, Ayushi
|
|
2018
|
24 |
7 |
p. 1-11
|
artikel
|
| 13 |
Atomistic simulation study of influence of Al2O3–Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminum
|
Mishra, Srishti
|
|
2018
|
24 |
7 |
p. 1-13
|
artikel
|
| 14 |
Binding of indomethacin methyl ester to cyclooxygenase-2. A computational study
|
Sárosi, Menyhárt-Botond
|
|
2018
|
24 |
7 |
p. 1-8
|
artikel
|
| 15 |
BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization
|
Ponte, Fortuna
|
|
2018
|
24 |
7 |
p. 1-6
|
artikel
|
| 16 |
Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations
|
Mandú, Larissa O.
|
|
2018
|
24 |
7 |
p. 1-14
|
artikel
|
| 17 |
Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1)
|
Sun, Gang
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 18 |
Computational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one]
|
Acar, Nursel
|
|
2018
|
24 |
7 |
p. 1-12
|
artikel
|
| 19 |
Computational study of Ru-catalyzed cycloisomerization of 2-alkynylanilides
|
Zhang, Xinghui
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 20 |
Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials
|
Sun, Shuyang
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 21 |
Coordination numbers in hydrated Cu(II) ions
|
Monjaraz-Rodríguez, Alejandra
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 22 |
Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines
|
Lu, Juanfeng
|
|
2018
|
24 |
7 |
p. 1-8
|
artikel
|
| 23 |
Covalent character and electric field dependence of H2-AgX (X = F – I)
|
Li, Xinying
|
|
2018
|
24 |
7 |
p. 1-7
|
artikel
|
| 24 |
Dispersion and polar flattening: noble gas–halogen complexes
|
Legon, Anthony C.
|
|
2018
|
24 |
7 |
p. 1-6
|
artikel
|
| 25 |
Dynamic behavior and selective adsorption of a methanol/water mixture inside a cyclic peptide nanotube
|
Si, Xialan
|
|
2018
|
24 |
7 |
p. 1-13
|
artikel
|
| 26 |
Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations
|
Singh, Akhileshwar
|
|
2018
|
24 |
7 |
p. 1-11
|
artikel
|
| 27 |
Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents
|
Rufino, Virginia C.
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 28 |
GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions
|
Colherinhas, Guilherme
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 29 |
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a Coulomb and van der Waals model
|
Wahlberg, Nanna
|
|
2018
|
24 |
7 |
p. 1-20
|
artikel
|
| 30 |
Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a heterogeneous dielectric solvation model
|
Wahlberg, Nanna
|
|
2018
|
24 |
7 |
p. 1-16
|
artikel
|
| 31 |
How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study
|
Bie, Lihua
|
|
2018
|
24 |
7 |
p. 1-11
|
artikel
|
| 32 |
How does the presence of an oxyradical influence the behavior of polyphenolic antioxidant? A case study on gallic acid
|
Rohman, Rakiba
|
|
2018
|
24 |
7 |
p. 1-10
|
artikel
|
| 33 |
Hydration of counterions interacting with DNA double helix: a molecular dynamics study
|
Perepelytsya, Sergiy
|
|
2018
|
24 |
7 |
p. 1-18
|
artikel
|
| 34 |
Insights into the structural dynamics of the bacteriophage T7 DNA polymerase and its complexes
|
Magill, Damian J.
|
|
2018
|
24 |
7 |
p. 1-13
|
artikel
|
| 35 |
In silico identification of AChE and PARP-1 dual-targeted inhibitors of Alzheimer’s disease
|
Hu, Xia-Min
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 36 |
Investigation of the effect of homocysteinylation of substance P on its binding to the NK1 receptor using molecular dynamics simulation
|
Davoudmanesh, Samira
|
|
2018
|
24 |
7 |
p. 1-15
|
artikel
|
| 37 |
Investigation of the effect of the CAB/A3 system on HNIW-based PBXs using molecular dynamics
|
Lan, Guanchao
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 38 |
Molecular dynamic simulations for FOX-7 and FOX-7 based PBXs
|
Wang, Junying
|
|
2018
|
24 |
7 |
p. 1-9
|
artikel
|
| 39 |
Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field
|
Stachura, Slawomir S.
|
|
2018
|
24 |
7 |
p. 1-8
|
artikel
|
| 40 |
Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[3,4-f][1,2,4]triazepino[2,3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[1,2-a]benzimidazole derivatives
|
El Bakri, Youness
|
|
2018
|
24 |
7 |
p. 1-10
|
artikel
|
| 41 |
Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities
|
Silva, Arnaldo F.
|
|
2018
|
24 |
7 |
p. 1-7
|
artikel
|
| 42 |
Synthesis, characterization, and NMR studies of 1,2,3-triazolium ionic liquids: a good perspective regarding cytotoxicity
|
Glanzmann, Nicolas
|
|
2018
|
24 |
7 |
p. 1-7
|
artikel
|
| 43 |
The effect of carbon-chain oxygenation in the carbon-carbon dissociation
|
Santos, Lisandra Paulino dos
|
|
2018
|
24 |
7 |
p. 1-10
|
artikel
|
| 44 |
Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation
|
Hang, Gui-yun
|
|
2018
|
24 |
7 |
p. 1-12
|
artikel
|
| 45 |
The surrounding environments on the structure and antioxidative activity of luteolin
|
Zheng, Yan-Zhen
|
|
2018
|
24 |
7 |
p. 1-8
|
artikel
|
| 46 |
Two different pathways for assembling bis-urea in benzene and toluene
|
Alvarenga, Bruno Giordano
|
|
2018
|
24 |
7 |
p. 1-10
|
artikel
|
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