| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies
|
Sütay, Berkay
|
|
2017
|
23 |
5 |
p. 1-10
|
artikel
|
| 2 |
A first-principles study of NinPdn (n = 1 − 5) clusters
|
Cervantes-Flores, Aldo
|
|
2017
|
23 |
5 |
p. 1-8
|
artikel
|
| 3 |
An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin
|
Stewart, James J. P.
|
|
2017
|
23 |
5 |
p. 1-27
|
artikel
|
| 4 |
Assessing the dispersive and electrostatic components of the selenium–aromatic interaction energy by DFT
|
Senćanski, Milan
|
|
2017
|
23 |
5 |
p. 1-13
|
artikel
|
| 5 |
Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons
|
Safonov, A. A.
|
|
2017
|
23 |
5 |
p. 1-4
|
artikel
|
| 6 |
Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase
|
Liu, Yuli
|
|
2017
|
23 |
5 |
p. 1-8
|
artikel
|
| 7 |
Combination of anti-hypertensive drugs: a molecular dynamics simulation study
|
Yousefpour, Abbas
|
|
2017
|
23 |
5 |
p. 1-18
|
artikel
|
| 8 |
Combined UMC— DFT prediction of electron-hole coupling in unit cells of pentacene crystals
|
Leal, Luciano Almeida
|
|
2017
|
23 |
5 |
p. 1-8
|
artikel
|
| 9 |
Computer simulations on the mechanical behaviors of biphasic calcium phosphates
|
Ma, Xingtao
|
|
2017
|
23 |
5 |
p. 1-11
|
artikel
|
| 10 |
Dynamical persistence of active sites identified in maltose-binding protein
|
Nikolić, Dragan
|
|
2017
|
23 |
5 |
p. 1-13
|
artikel
|
| 11 |
Electrochemical oxygen reduction mechanism on FeN2-graphene
|
Zhang, Jing
|
|
2017
|
23 |
5 |
p. 1-9
|
artikel
|
| 12 |
Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes
|
Jouypazadeh, Hamidreza
|
|
2017
|
23 |
5 |
p. 1-7
|
artikel
|
| 13 |
Exohedral complexes of large fullerenes, a theoretical approach
|
Molina, Bertha
|
|
2017
|
23 |
5 |
p. 1-10
|
artikel
|
| 14 |
Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches
|
Hu, Xueping
|
|
2017
|
23 |
5 |
p. 1-11
|
artikel
|
| 15 |
Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulation
|
Chang, Chun-Yi
|
|
2017
|
23 |
5 |
p. 1-12
|
artikel
|
| 16 |
Link between generalized nonidempotency and complexity measures
|
Nagy, Á.
|
|
2017
|
23 |
5 |
p. 1-4
|
artikel
|
| 17 |
Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis
|
Schweitzer, Benjamin
|
|
2017
|
23 |
5 |
p. 1-5
|
artikel
|
| 18 |
Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations
|
Shanak, Siba
|
|
2017
|
23 |
5 |
p. 1-12
|
artikel
|
| 19 |
Optical and electronic structure description of metal-doped phthalocyanines
|
Leal, Luciano Almeida
|
|
2017
|
23 |
5 |
p. 1-6
|
artikel
|
| 20 |
Racemization and transesterification of alkyl hydrogeno-phenylphosphinates
|
Javierre, Guilhem
|
|
2017
|
23 |
5 |
p. 1-14
|
artikel
|
| 21 |
Software to obtain accurate Gaussian expansions for a wide range of radial functions
|
García, Victor
|
|
2017
|
23 |
5 |
p. 1-8
|
artikel
|
| 22 |
The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study
|
Broclawik, E.
|
|
2017
|
23 |
5 |
p. 1-13
|
artikel
|
| 23 |
Theoretical study of the H + HCN → H + HNC process
|
Correa, Eberth
|
|
2017
|
23 |
5 |
p. 1-9
|
artikel
|
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