| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation
|
Gao, Zhengyang
|
|
2019
|
25 |
5 |
p. 1-11
|
artikel
|
| 2 |
Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study
|
Moghadaszadeh, Zahra
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 3 |
A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure
|
Yue, Lingjun
|
|
2019
|
25 |
5 |
p. 1-8
|
artikel
|
| 4 |
BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals
|
Reis Vargas, Marcos dos
|
|
2019
|
25 |
5 |
p. 1-12
|
artikel
|
| 5 |
Computational investigation of Au·H hydrogen bonds involving neutral AuIN-heterocyclic carbene complexes and amphiprotic binary hydrides
|
Groenewald, Ferdinand
|
|
2019
|
25 |
5 |
p. 1-16
|
artikel
|
| 6 |
De novo design of anticancer peptides by ensemble artificial neural networks
|
Grisoni, Francesca
|
|
2019
|
25 |
5 |
p. 1-10
|
artikel
|
| 7 |
Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene
|
Li, Yuan
|
|
2019
|
25 |
5 |
p. 1-12
|
artikel
|
| 8 |
Designing of non-fullerene 3D star-shaped acceptors for organic solar cells
|
Ans, Muhammad
|
|
2019
|
25 |
5 |
p. 1-12
|
artikel
|
| 9 |
Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases
|
Sette, Camila D’Avila Braga
|
|
2019
|
25 |
5 |
p. 1-6
|
artikel
|
| 10 |
Dynamics of heroin molecule inside the lipid membrane: a molecular dynamics study
|
Singh, Satnam
|
|
2019
|
25 |
5 |
p. 1-6
|
artikel
|
| 11 |
Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer
|
Brinck, Tore
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 12 |
Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path
|
Zaklika, Jarosław
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 13 |
Functionalization of silicene and silicane with benzaldehyde
|
Zarmiento-García, Rubí
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 14 |
Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis
|
Palomino-Asencio, Luz
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 15 |
Graphical user interface for an easy and reliable construction of input files to CP2K
|
Vishart, Andreas Lynge
|
|
2019
|
25 |
5 |
p. 1-10
|
artikel
|
| 16 |
Influence of various setting angles on vibration behavior of rotating graphene sheet: continuum modeling and molecular dynamics simulation
|
Akbarshahi, Amir
|
|
2019
|
25 |
5 |
p. 1-21
|
artikel
|
| 17 |
Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors
|
Çınaroğlu, Süleyman Selim
|
|
2019
|
25 |
5 |
p. 1-12
|
artikel
|
| 18 |
Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation
|
Li, Jun
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 19 |
Molecular dynamics investigation of halogenated amyloidogenic peptides
|
Gautieri, Alfonso
|
|
2019
|
25 |
5 |
p. 1-11
|
artikel
|
| 20 |
Molecular dynamics of fentanyl bound to μ-opioid receptor
|
Lipiński, Piotr F. J.
|
|
2019
|
25 |
5 |
p. 1-17
|
artikel
|
| 21 |
Molecular modeling and QM/MM calculation clarify the catalytic mechanism of β-lactamase N1
|
Yu, Yiding
|
|
2019
|
25 |
5 |
p. 1-11
|
artikel
|
| 22 |
Molecular modeling of the effects of glycosylation on the structure and dynamics of human interferon-gamma
|
Lilkova, Elena
|
|
2019
|
25 |
5 |
p. 1-13
|
artikel
|
| 23 |
New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor
|
Sánchez-Márquez, Jesús
|
|
2019
|
25 |
5 |
p. 1-7
|
artikel
|
| 24 |
Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase
|
Sarkar, Ranjini
|
|
2019
|
25 |
5 |
p. 1-27
|
artikel
|
| 25 |
Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases
|
García-Ruiz, Karl M.
|
|
2019
|
25 |
5 |
p. 1-11
|
artikel
|
| 26 |
pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach
|
Tielker, Nicolas
|
|
2019
|
25 |
5 |
p. 1-6
|
artikel
|
| 27 |
Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins
|
Zhang, Yushan
|
|
2019
|
25 |
5 |
p. 1-12
|
artikel
|
| 28 |
Reaction mechanism between Cu(II)-enolate complex and O2 as a test case for methodology used in DFT computational studies
|
Stańczak, Agnieszka
|
|
2019
|
25 |
5 |
p. 1-7
|
artikel
|
| 29 |
Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach
|
Śliwa, Paweł
|
|
2019
|
25 |
5 |
p. 1-10
|
artikel
|
| 30 |
Relativistic spectral bounds for the general molecular potential: application to a diatomic molecule
|
Kisoglu, Hasan Fatih
|
|
2019
|
25 |
5 |
p. 1-11
|
artikel
|
| 31 |
Revisiting the mechanism for the polar hydrochlorination of alkenes
|
Firme, Caio L.
|
|
2019
|
25 |
5 |
p. 1-13
|
artikel
|
| 32 |
Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study
|
Badhe, Yogesh
|
|
2019
|
25 |
5 |
p. 1-13
|
artikel
|
| 33 |
Structural characterization and heterologous expression of a new cyt gene cloned from Bacillus thuringiensis
|
Panwar, Bhupendra S.
|
|
2019
|
25 |
5 |
p. 1-11
|
artikel
|
| 34 |
Structure–activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer’s disease
|
Vieira, Ingrid
|
|
2019
|
25 |
5 |
p. 1-6
|
artikel
|
| 35 |
Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters
|
Siouani, C.
|
|
2019
|
25 |
5 |
p. 1-17
|
artikel
|
| 36 |
The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents
|
Al-Ansari, Ibrahim Ahmed Z.
|
|
2019
|
25 |
5 |
p. 1-10
|
artikel
|
| 37 |
The polar clasps of a bank vole PrP(168–176) prion protofibril revisiting
|
Zhang, Jiapu
|
|
2019
|
25 |
5 |
p. 1-9
|
artikel
|
| 38 |
What is semiempirical molecular orbital theory approximating?
|
Margraf, Johannes T.
|
|
2019
|
25 |
5 |
p. 1-12
|
artikel
|
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