| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase
|
Mera-Adasme, Raúl
|
|
2019
|
25 |
6 |
p. 1-7
|
artikel
|
| 2 |
A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones
|
Coimbra, João T. S.
|
|
2019
|
25 |
6 |
p. 1-8
|
artikel
|
| 3 |
A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene
|
Hallay-Suszek, Marta
|
|
2019
|
25 |
6 |
p. 1-14
|
artikel
|
| 4 |
A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations
|
Zhong, Mi
|
|
2019
|
25 |
6 |
p. 1-8
|
artikel
|
| 5 |
A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability
|
Zhu, Linsheng
|
|
2019
|
25 |
6 |
p. 1-10
|
artikel
|
| 6 |
Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage
|
Fani, Seyedeh Leila
|
|
2019
|
25 |
6 |
p. 1-8
|
artikel
|
| 7 |
Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study
|
Alnajjar, Radwan A.
|
|
2019
|
25 |
6 |
p. 1-9
|
artikel
|
| 8 |
Computational insights into the binding of IN17 inhibitors to MELK
|
Harger, Matthew
|
|
2019
|
25 |
6 |
p. 1-10
|
artikel
|
| 9 |
Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction
|
Abdullayev, Yusif
|
|
2019
|
25 |
6 |
p. 1-7
|
artikel
|
| 10 |
Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines
|
Opoku, Ernest
|
|
2019
|
25 |
6 |
p. 1-16
|
artikel
|
| 11 |
Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN
|
Esfandiarpour, Razieh
|
|
2019
|
25 |
6 |
p. 1-6
|
artikel
|
| 12 |
Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation
|
Feng, Ruirui
|
|
2019
|
25 |
6 |
p. 1-11
|
artikel
|
| 13 |
Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation
|
Ozkilinc, Ozge
|
|
2019
|
25 |
6 |
p. 1-16
|
artikel
|
| 14 |
Embedded-atom method interatomic potential for boron nanostructures
|
Zalizniak, V. E.
|
|
2019
|
25 |
6 |
p. 1-7
|
artikel
|
| 15 |
From GROMACS to LAMMPS: GRO2LAM
|
Chávez Thielemann, Hernán
|
|
2019
|
25 |
6 |
p. 1-12
|
artikel
|
| 16 |
Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations
|
Muntean, Cristina M.
|
|
2019
|
25 |
6 |
p. 1-8
|
artikel
|
| 17 |
Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations
|
Rajput, Ashutosh
|
|
2019
|
25 |
6 |
p. 1-10
|
artikel
|
| 18 |
On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3
|
Zierkiewicz, Wiktor
|
|
2019
|
25 |
6 |
p. 1-13
|
artikel
|
| 19 |
On the orthogonality of states with approximate wavefunctions
|
Glushkov, V. N.
|
|
2019
|
25 |
6 |
p. 1-8
|
artikel
|
| 20 |
Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron–phonon coupling
|
Junior, Marcelo Lopes Pereira
|
|
2019
|
25 |
6 |
p. 1-7
|
artikel
|
| 21 |
Prediction of experimental properties of CO2: improving actual force fields
|
Fuentes-Azcatl, Raúl
|
|
2019
|
25 |
6 |
p. 1-9
|
artikel
|
| 22 |
Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds
|
Flyagina, Irina S.
|
|
2019
|
25 |
6 |
p. 1-8
|
artikel
|
| 23 |
Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers
|
Grzelak, Izabela
|
|
2019
|
25 |
6 |
p. 1-9
|
artikel
|
| 24 |
Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors
|
El Kerdawy, Ahmed M.
|
|
2019
|
25 |
6 |
p. 1-21
|
artikel
|
| 25 |
Retraction Note to: Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite
|
Yu, Song
|
|
2019
|
25 |
6 |
p. 1
|
artikel
|
| 26 |
Rotation-vibrational energies for some diatomic molecules with improved Rosen–Morse potential in D-dimensions
|
Udoh, M. E.
|
|
2019
|
25 |
6 |
p. 1-7
|
artikel
|
| 27 |
Sigma-holes from iso-molecular electrostatic potential surfaces
|
Alaminsky, Ryan J.
|
|
2019
|
25 |
6 |
p. 1-18
|
artikel
|
| 28 |
Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field
|
Guo, Longzhen
|
|
2019
|
25 |
6 |
p. 1-17
|
artikel
|
| 29 |
Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study
|
Anbazhakan, K.
|
|
2019
|
25 |
6 |
p. 1-10
|
artikel
|
| 30 |
The Feynman dispersion correction for MNDO extended to F, Cl, Br and I
|
Kriebel, Maximilian
|
|
2019
|
25 |
6 |
p. 1-9
|
artikel
|
| 31 |
The influence of cobalt(II) and tin(II) chloride on regioselectivity and kinetics of phenylselenocyclization of 6-methyl-hept-5-en-2-ol
|
Divac, Vera M.
|
|
2019
|
25 |
6 |
p. 1-7
|
artikel
|
| 32 |
Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution
|
Suručić, Ljiljana T.
|
|
2019
|
25 |
6 |
p. 1-12
|
artikel
|
| 33 |
Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes
|
Dehneshin, Narjes
|
|
2019
|
25 |
6 |
p. 1-15
|
artikel
|
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