| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A first-principles investigation of histidine and its ionic counterparts
|
Purushotham, Uppula
|
|
2016
|
135 |
7 |
p. 1-16
|
artikel
|
| 2 |
A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations
|
Faginas Lago, N.
|
|
2016
|
135 |
7 |
p. 1-9
|
artikel
|
| 3 |
Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal
|
Lu, Shih-I
|
|
2016
|
135 |
7 |
p. 1-6
|
artikel
|
| 4 |
Band gap and oxygen vacancy diffusion of anatase (101) surface: the effect of strain
|
Zhang, Yayun
|
|
2016
|
135 |
7 |
p. 1-6
|
artikel
|
| 5 |
B88 exchange functional recovering the local spin density linear response
|
Campo, J. M. del
|
|
2016
|
135 |
7 |
p. 1-5
|
artikel
|
| 6 |
Charge transfer and chemical potential in 1,3-dipolar cycloadditions
|
Miranda-Quintana, Ramón Alain
|
|
2016
|
135 |
7 |
p. 1-8
|
artikel
|
| 7 |
Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide
|
Liu, Xingchen
|
|
2016
|
135 |
7 |
p. 1-14
|
artikel
|
| 8 |
First principle investigations of organobismuth palladium-catalyzed C–C coupling reaction: mechanism, chemoselectivity and solvent effects
|
Kutudila, P.
|
|
2016
|
135 |
7 |
p. 1-10
|
artikel
|
| 9 |
Investigation of agostic interaction through NBO analysis and its impact on β-hydride elimination and dehydrogenation: a DFT approach
|
Debnath, Tanay
|
|
2016
|
135 |
7 |
p. 1-14
|
artikel
|
| 10 |
Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations
|
Kratz, Eric G.
|
|
2016
|
135 |
7 |
p. 1-9
|
artikel
|
| 11 |
Modulating excited state properties of thermally activated delayed fluorescence molecules by tuning the connecting pattern
|
Fan, Jianzhong
|
|
2016
|
135 |
7 |
p. 1-9
|
artikel
|
| 12 |
Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
|
Francisco, E.
|
|
2016
|
135 |
7 |
p. 1-8
|
artikel
|
| 13 |
Perturbation theory of quantum resonances
|
Durand, Philippe
|
|
2016
|
135 |
7 |
p. 1-9
|
artikel
|
| 14 |
Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations
|
Yang, Shaobin
|
|
2016
|
135 |
7 |
p. 1-11
|
artikel
|
| 15 |
Structural and thermodynamic aspects of Lin@Cx endohedral metallofullerenes: a DFT approach
|
Debnath, Tanay
|
|
2016
|
135 |
7 |
p. 1-19
|
artikel
|
| 16 |
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches
|
Muñoz-Galán, Helena
|
|
2016
|
135 |
7 |
p. 1-9
|
artikel
|
| 17 |
The ground and excited states of HBrO2 [HOOBr, HOBrO, and HBr(O)O] and HBrO3 (HOOOBr and HOOBrO) isomers
|
Souza, Gabriel L. C. de
|
|
2016
|
135 |
7 |
p. 1-13
|
artikel
|
| 18 |
Theoretical spectroscopy of BASHY dyes
|
Laurent, Adèle D.
|
|
2016
|
135 |
7 |
p. 1-8
|
artikel
|
| 19 |
Theoretical study on interactions of N-heterocyclic carbene with the bare first-row transition metals
|
Zhang, Xiang-Fei
|
|
2016
|
135 |
7 |
p. 1-12
|
artikel
|
| 20 |
The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO$$_2$$2 nanohybrid materials used in Li-ion batteries
|
Muñiz, Jesús
|
|
2016
|
135 |
7 |
p. 1-9
|
artikel
|
| 21 |
The substituent effect on the antioxidant capacity of catechols and resorcinols
|
Ortega-Moo, Cristina
|
|
2016
|
135 |
7 |
p. 1-12
|
artikel
|
| 22 |
Three fundamental questions on one of our best water oxidation catalysts: a critical perspective
|
Fidelsky, Vicky
|
|
2016
|
135 |
7 |
p. 1-5
|
artikel
|
| 23 |
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study
|
Domingo, Luis R.
|
|
2016
|
135 |
7 |
p. 1-12
|
artikel
|
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