| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes
|
Ghavanloo, Esmaeal
|
|
2017
|
23 |
2 |
p. 1-8
|
artikel
|
| 2 |
A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites
|
Güryel, S.
|
|
2017
|
23 |
2 |
p. 1-14
|
artikel
|
| 3 |
A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands
|
Quattrociocchi, Daniel Garcez S.
|
|
2017
|
23 |
2 |
p. 1-11
|
artikel
|
| 4 |
A joint theoretical and experimental characterization of two acene-thiophene derivatives
|
Sousa, Leonardo Evaristo de
|
|
2017
|
23 |
2 |
p. 1-6
|
artikel
|
| 5 |
Application of dual descriptor to understand the activity of Cu/ZrO2 catalysts in the water gas shift reaction
|
Cerón, María Luisa
|
|
2017
|
23 |
2 |
p. 1-8
|
artikel
|
| 6 |
Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes
|
Oliveira, Paulo McMiller C. de
|
|
2017
|
23 |
2 |
p. 1-10
|
artikel
|
| 7 |
Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths
|
Siiskonen, Antti
|
|
2017
|
23 |
2 |
p. 1-9
|
artikel
|
| 8 |
Charge influence on the first dehydrogenation of methanol by Ptnq (n = 1–3, q = 0, +1, −1): a computational study
|
Wang, Qingyun
|
|
2017
|
23 |
2 |
p. 1-5
|
artikel
|
| 9 |
Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis
|
Watkins, Marquita
|
|
2017
|
23 |
2 |
p. 1-8
|
artikel
|
| 10 |
Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)
|
Matos Mourão Neto, Isaias de
|
|
2017
|
23 |
2 |
p. 1-7
|
artikel
|
| 11 |
Electron–phonon coupling effects on intrachain polaron recombination in conjugated polymers
|
Monteiro, Fábio Ferreira
|
|
2017
|
23 |
2 |
p. 1-6
|
artikel
|
| 12 |
Evaluating Minnesota 2006 density functionals against some challenging problems in DFT
|
Ebadi, Ali
|
|
2017
|
23 |
2 |
p. 1-7
|
artikel
|
| 13 |
Evolution of methane density during melting in nanopores
|
Dundar, E.
|
|
2017
|
23 |
2 |
p. 1-7
|
artikel
|
| 14 |
How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM study
|
Dudev, Todor
|
|
2017
|
23 |
2 |
p. 1-6
|
artikel
|
| 15 |
Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studies
|
Kliber-Jasik, Marta
|
|
2017
|
23 |
2 |
p. 1-10
|
artikel
|
| 16 |
Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study
|
Hasanzade, Zohre
|
|
2017
|
23 |
2 |
p. 1-8
|
artikel
|
| 17 |
Mechanism of extractive/oxidative desulfurization using the ionic liquid inimidazole acetate: a computational study
|
Wang, Hanlu
|
|
2017
|
23 |
2 |
p. 1-10
|
artikel
|
| 18 |
Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex
|
Ben Amor, Nadia
|
|
2017
|
23 |
2 |
p. 1-11
|
artikel
|
| 19 |
Modeling optical properties of polymer–solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra
|
Dias Ledo, Rodrigo Maia
|
|
2017
|
23 |
2 |
p. 1-8
|
artikel
|
| 20 |
Modifications of the chromophore of Spinach aptamer based on QM:MM calculations
|
Skúpa, Katarína
|
|
2017
|
23 |
2 |
p. 1-12
|
artikel
|
| 21 |
Monte Carlo studies of two-dimensional polymer–solvent systems
|
Polanowski, Piotr
|
|
2017
|
23 |
2 |
p. 1-10
|
artikel
|
| 22 |
New biochemical insight of conserved water molecules at catalytic and structural Zn2+ ions in human matrix metalloproteinase-I: a study by MD-simulation
|
Chakrabarti, Bornali
|
|
2017
|
23 |
2 |
p. 1-13
|
artikel
|
| 23 |
Polaron and bipolaron stability on paraphenylene polymers
|
Falleiros, Maurício Bellissimo
|
|
2017
|
23 |
2 |
p. 1-11
|
artikel
|
| 24 |
Polymerization of chloro-p-xylylenes, quantum-chemical study
|
Czaplewski, Cezary
|
|
2017
|
23 |
2 |
p. 1-20
|
artikel
|
| 25 |
Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction
|
Kiametis, Alessandra S.
|
|
2017
|
23 |
2 |
p. 1-10
|
artikel
|
| 26 |
Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 study
|
Rubio-Pereda, Pamela
|
|
2017
|
23 |
2 |
p. 1-7
|
artikel
|
| 27 |
Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study
|
Baryshnikov, Gleb V.
|
|
2017
|
23 |
2 |
p. 1-8
|
artikel
|
| 28 |
Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative
|
Oliveira, S. S.
|
|
2017
|
23 |
2 |
p. 1-12
|
artikel
|
| 29 |
The impact of viral RNA on the association free energies of capsid protein assembly: bacteriophage MS2 as a case study
|
ElSawy, Karim M.
|
|
2017
|
23 |
2 |
p. 1-10
|
artikel
|
| 30 |
Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5)
|
Taouali, W.
|
|
2017
|
23 |
2 |
p. 1-12
|
artikel
|
| 31 |
Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates
|
Zhang, Ji-Dong
|
|
2017
|
23 |
2 |
p. 1-6
|
artikel
|
| 32 |
The “sugar” coarse-grained DNA model
|
Kovaleva, N. A.
|
|
2017
|
23 |
2 |
p. 1-16
|
artikel
|
| 33 |
Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods
|
Velásquez, Ana Milena
|
|
2017
|
23 |
2 |
p. 1-9
|
artikel
|
| 34 |
When does a functional correctly describe both the structure and the energy of the transition state?
|
Su, Neil Qiang
|
|
2017
|
23 |
2 |
p. 1-6
|
artikel
|
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