| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Comparative modeling and molecular dynamics suggest high carboxylase activity of the Cyanobium sp. CACIAM14 RbcL protein
|
Siqueira, Andrei Santos
|
|
2016
|
22 |
3 |
p. 1-8
|
artikel
|
| 2 |
Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents
|
Huang, Pin-Wen
|
|
2016
|
22 |
3 |
p. 1-6
|
artikel
|
| 3 |
Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)
|
Liu, Lixun
|
|
2016
|
22 |
3 |
p. 1-7
|
artikel
|
| 4 |
Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration
|
Huang, Jinfeng
|
|
2016
|
22 |
3 |
p. 1-7
|
artikel
|
| 5 |
DFT investigation on the decarboxylation mechanism of ortho hydroxy benzoic acids with acid catalysis
|
Hu, Yanying
|
|
2016
|
22 |
3 |
p. 1-11
|
artikel
|
| 6 |
Dynamic mechanical characterization of CNT–PP nanocomposites
|
Mandal, A.
|
|
2016
|
22 |
3 |
p. 1-7
|
artikel
|
| 7 |
Enhancing effect of metal coordination interaction on pnicogen bonding
|
Tang, Qingjie
|
|
2016
|
22 |
3 |
p. 1-7
|
artikel
|
| 8 |
Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach
|
Watkins, Marquita
|
|
2016
|
22 |
3 |
p. 1-14
|
artikel
|
| 9 |
Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain
|
Szarek, Paweł
|
|
2016
|
22 |
3 |
p. 1-7
|
artikel
|
| 10 |
Mechanisms and reactivity differences for the cobalt-catalyzed enantioselective intramolecular hydroacylation of ketones and alkenes: insights from density functional calculations
|
Meng, Qingxi
|
|
2016
|
22 |
3 |
p. 1-10
|
artikel
|
| 11 |
Mechanistic investigation of palladium-catalyzed amidation of aryl halides
|
Liang, Yun
|
|
2016
|
22 |
3 |
p. 1-12
|
artikel
|
| 12 |
Molecular dynamics simulation of coarse-grained poly(L-lysine) dendrimers
|
Rahimi, Ali
|
|
2016
|
22 |
3 |
p. 1-10
|
artikel
|
| 13 |
Molecular dynamics simulations of a lithium/sodium carbonate mixture
|
Ottochian, Alistar
|
|
2016
|
22 |
3 |
p. 1-8
|
artikel
|
| 14 |
Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature
|
Gao, Rui
|
|
2016
|
22 |
3 |
p. 1-12
|
artikel
|
| 15 |
On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study
|
Ajori, S.
|
|
2016
|
22 |
3 |
p. 1-8
|
artikel
|
| 16 |
Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation
|
Mhashal, Anil R.
|
|
2016
|
22 |
3 |
p. 1-14
|
artikel
|
| 17 |
Using the general-purpose reactivity indicator: challenging examples
|
Anderson, James S. M.
|
|
2016
|
22 |
3 |
p. 1-11
|
artikel
|
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