| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine
|
Lespade, Laure
|
|
|
25 |
11 |
p. 1-8
|
artikel
|
| 2 |
A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field
|
Wang, Yong
|
|
|
25 |
11 |
p. 1-17
|
artikel
|
| 3 |
A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives
|
Zhang, Lijuan
|
|
|
25 |
11 |
p. 1-12
|
artikel
|
| 4 |
Chemisorption-repulsion energies of H2 on surface (110) of Mg1−xMx alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature
|
Ramírez-Dámaso, G.
|
|
|
25 |
11 |
p. 1-8
|
artikel
|
| 5 |
Compressibility of 2M1 muscovite-phlogopite series minerals
|
Hernández-Laguna, Alfonso
|
|
|
25 |
11 |
p. 1-16
|
artikel
|
| 6 |
Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells
|
Luo, Dongmei
|
|
|
25 |
11 |
p. 1-7
|
artikel
|
| 7 |
Designing a less immunogenic nattokinase from Bacillus subtilis subsp. natto: a computational mutagenesis
|
Vianney, Yoanes Maria
|
|
|
25 |
11 |
p. 1-12
|
artikel
|
| 8 |
Formation of active species from ruthenium alkylidene catalysts—an insight from computational perspective
|
Śliwa, Paweł
|
|
|
25 |
11 |
p. 1-15
|
artikel
|
| 9 |
Hemiaminal route for the formation of interstellar glycine: a computational study
|
Nhlabatsi, Zanele P.
|
|
|
25 |
11 |
p. 1-13
|
artikel
|
| 10 |
Hylleraas’ variational method with orthogonality restrictions
|
Glushkov, V. N.
|
|
|
25 |
11 |
p. 1-8
|
artikel
|
| 11 |
Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones
|
Valverde, Clodoaldo
|
|
|
25 |
11 |
p. 1-13
|
artikel
|
| 12 |
Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations
|
Sabe, Victor T.
|
|
|
25 |
11 |
p. 1-16
|
artikel
|
| 13 |
Insights into the activation process of CO2 through Dihydrogenation reaction
|
Parida, Rakesh
|
|
|
25 |
11 |
p. 1-10
|
artikel
|
| 14 |
In silico characterization of residues essential for substrate binding of human cystine transporter, xCT
|
Sharma, Monika
|
|
|
25 |
11 |
p. 1-14
|
artikel
|
| 15 |
Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study
|
Salazar, F.
|
|
|
25 |
11 |
p. 1-9
|
artikel
|
| 16 |
Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum
|
Udofia, Inemesit A.
|
|
|
25 |
11 |
p. 1-13
|
artikel
|
| 17 |
Modeling and simulating of feed flow in a gas centrifuge using the Monte Carlo method to calculate the maximum separation power
|
Khajenoori, Masoud
|
|
|
25 |
11 |
p. 1-12
|
artikel
|
| 18 |
Modeling the annealing and thermal stability of silver dental amalgam
|
Karimi, Hedayat
|
|
|
25 |
11 |
p. 1-8
|
artikel
|
| 19 |
Molecular simulation of PcCel45A protein expressed from Aspergillus nidulans to understand its structure, dynamics, and thermostability
|
Unal, Mehmet Altay
|
|
|
25 |
11 |
p. 1-7
|
artikel
|
| 20 |
New inhibitors of homoserine dehydrogenase from Paracoccidioides brasiliensis presenting antifungal activity
|
Bueno, Paulo Sérgio Alves
|
|
|
25 |
11 |
p. 1-9
|
artikel
|
| 21 |
Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes
|
Sojka, Martin
|
|
|
25 |
11 |
p. 1-8
|
artikel
|
| 22 |
Shielding cone behavior in the spherical aromatic He@C606−: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706−
|
Camacho Gonzalez, Johanna
|
|
|
25 |
11 |
p. 1-8
|
artikel
|
| 23 |
Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study
|
Ajori, S.
|
|
|
25 |
11 |
p. 1-20
|
artikel
|
| 24 |
Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole
|
Yan, Gaojie
|
|
|
25 |
11 |
p. 1-9
|
artikel
|
| 25 |
Understanding structure-activity relation in VxOy clusters of varied stoichiometry and sizes through conceptual density functional approach
|
Kaur, Navjot
|
|
|
25 |
11 |
p. 1-13
|
artikel
|
| 26 |
Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction
|
Rajput, Ashutosh
|
|
|
25 |
11 |
p. 1-10
|
artikel
|
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