| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study
|
Gurtu, Saumya
|
|
2016
|
135 |
4 |
p. 1-12
|
artikel
|
| 2 |
A contribution to a theory of mechanochemical pathways by means of Newton trajectories
|
Quapp, Wolfgang
|
|
2016
|
135 |
4 |
p. 1-17
|
artikel
|
| 3 |
Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters
|
Muniz-Miranda, Francesco
|
|
2016
|
135 |
4 |
p. 1-9
|
artikel
|
| 4 |
Band-gap modulation of C4H nanosheets by interlayer weak interaction and external electric field: a computational study
|
Li, Feng
|
|
2016
|
135 |
4 |
p. 1-6
|
artikel
|
| 5 |
Bond formation, electronic structure, and energy storage properties on polyoxometalate–carbon nanocomposites
|
Muñiz, Jesús
|
|
2016
|
135 |
4 |
p. 1-17
|
artikel
|
| 6 |
Computational study of naphthylisoquinoline alkaloids with antimalarial activity from Dioncophyllaceae and Ancistrodaceae in vacuo
|
Mammino, Liliana
|
|
2016
|
135 |
4 |
p. 1-15
|
artikel
|
| 7 |
Conformational free energy surfaces of non-ionized glycine in aqueous solution
|
Ghosh, Manik Kumer
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 8 |
Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop
|
Concilio, Maria Grazia
|
|
2016
|
135 |
4 |
p. 1-6
|
artikel
|
| 9 |
Effects of initial rotational quantum state excitations and thermal rate coefficient at room temperature for the $$\hbox {H}(^{2}\hbox {S}) + \hbox {NH}(\hbox {X}^{3}\Sigma ^{-}) \rightarrow \hbox {N}(^{4}\hbox {S}) + \hbox {H}_{2}(\hbox {X}^{1}\Sigma _{g}^{+})$$H(2S)+NH(X3Σ-)→N(4S)+H2(X1Σg+) reaction
|
Yang, Huan
|
|
2016
|
135 |
4 |
p. 1-9
|
artikel
|
| 10 |
Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations
|
Fukuda, Ryoichi
|
|
2016
|
135 |
4 |
p. 1-9
|
artikel
|
| 11 |
Erratum to: Toward (car)borane-based molecular magnets
|
Oliva, Josep M.
|
|
2016
|
135 |
4 |
p. 1
|
artikel
|
| 12 |
Exploration of some refinements to geometry optimization methods
|
Birkholz, Adam B.
|
|
2016
|
135 |
4 |
p. 1-12
|
artikel
|
| 13 |
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction
|
Savarese, Marika
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 14 |
Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights
|
Etienne, Thibaud
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 15 |
How to compute the magneto-electric tensor from ab-initio calculations?
|
Lepetit, Marie-Bernadette
|
|
2016
|
135 |
4 |
p. 1-5
|
artikel
|
| 16 |
Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites
|
Lavikainen, Lasse P.
|
|
2016
|
135 |
4 |
p. 1-6
|
artikel
|
| 17 |
Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels
|
Demoulin, Baptiste
|
|
2016
|
135 |
4 |
p. 1-10
|
artikel
|
| 18 |
Mean residence time by hierarchical clustering analysis
|
Guzzardi, L.
|
|
2016
|
135 |
4 |
p. 1-6
|
artikel
|
| 19 |
Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC
|
Calvino, M.
|
|
2016
|
135 |
4 |
p. 1-7
|
artikel
|
| 20 |
On the formation of beryllium bonds where radicals act as electron donors
|
Yu, Dan
|
|
2016
|
135 |
4 |
p. 1-10
|
artikel
|
| 21 |
On the nature of the trimer, tetramer, and pentamer of ammonia borane
|
Zapata-Escobar, Andy D.
|
|
2016
|
135 |
4 |
p. 1-12
|
artikel
|
| 22 |
On the triple ionization for vacancy in the core level using diffusion Monte Carlo
|
Angelotti, W. F. D.
|
|
2016
|
135 |
4 |
p. 1-4
|
artikel
|
| 23 |
Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory
|
Pastore, Mariachiara
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 24 |
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme
|
Presti, Davide
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 25 |
Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations
|
Vishnevskiy, Yury V.
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 26 |
Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory
|
Finzel, K.
|
|
2016
|
135 |
4 |
p. 1-6
|
artikel
|
| 27 |
The mechanism research on the reaction HCNO + HO2: a theoretical investigation
|
Li, Ya
|
|
2016
|
135 |
4 |
p. 1-8
|
artikel
|
| 28 |
Theoretical study on the reaction mechanism of 2,4-D butyl ester with OH radical
|
Sun, Shengmin
|
|
2016
|
135 |
4 |
p. 1-10
|
artikel
|
| 29 |
T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions
|
Zhou, Pan-Pan
|
|
2016
|
135 |
4 |
p. 1-11
|
artikel
|
| 30 |
Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment
|
Bonvicini, Andrea
|
|
2016
|
135 |
4 |
p. 1-10
|
artikel
|
| 31 |
Vibrational fingerprint of the absorption properties of UiO-type MOF materials
|
Van Yperen-De Deyne, Andy
|
|
2016
|
135 |
4 |
p. 1-14
|
artikel
|
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