| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations
|
Oliveira, Ricardo R.
|
|
2019
|
25 |
10 |
p. 1-10
|
artikel
|
| 2 |
A model of atomic compressibility and its application in QSAR domain for toxicological property prediction
|
Tandon, Hiteshi
|
|
2019
|
25 |
10 |
p. 1-14
|
artikel
|
| 3 |
Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation
|
Shahabi, Mahnaz
|
|
2019
|
25 |
10 |
p. 1-8
|
artikel
|
| 4 |
Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study
|
Guseynov, Abdul-Akim D.
|
|
2019
|
25 |
10 |
p. 1-13
|
artikel
|
| 5 |
Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives
|
Oliveira, Roberta Siqueira Soldaini de
|
|
2019
|
25 |
10 |
p. 1-14
|
artikel
|
| 6 |
Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface
|
Moraes, Elizane E. de
|
|
2019
|
25 |
10 |
p. 1-15
|
artikel
|
| 7 |
Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches
|
Ajmal, Maryam
|
|
2019
|
25 |
10 |
p. 1-9
|
artikel
|
| 8 |
Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization
|
Fiorot, Rodolfo G.
|
|
2019
|
25 |
10 |
p. 1-8
|
artikel
|
| 9 |
Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM*
|
Duke, Robert E.
|
|
2019
|
25 |
10 |
p. 1-9
|
artikel
|
| 10 |
Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis
|
Paredes-Gil, Katherine
|
|
2019
|
25 |
10 |
p. 1-11
|
artikel
|
| 11 |
Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy
|
Kupka, Teobald
|
|
2019
|
25 |
10 |
p. 1-12
|
artikel
|
| 12 |
Structural approaches for the DNA binding motifs prediction in Bacillus thuringiensis sigma-E transcription factor (σETF)
|
Lim, Yee Ying
|
|
2019
|
25 |
10 |
p. 1-10
|
artikel
|
| 13 |
Systematic study on the structures and properties of (Ag2S)n (n = 1–8) clusters
|
Song, Chongfu
|
|
2019
|
25 |
10 |
p. 1-12
|
artikel
|
| 14 |
The any particle molecular orbital/molecular mechanics approach
|
Rodas, José M.
|
|
2019
|
25 |
10 |
p. 1-10
|
artikel
|
| 15 |
Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity
|
Nirwan, Ayushi
|
|
2019
|
25 |
10 |
p. 1-8
|
artikel
|
| 16 |
Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers
|
Sun, Zhi-Dan
|
|
2019
|
25 |
10 |
p. 1-14
|
artikel
|
| 17 |
Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study
|
Bonanata, Jenner
|
|
2019
|
25 |
10 |
p. 1-8
|
artikel
|
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