| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field
|
Hubin, Pierre O.
|
|
2015
|
135 |
1 |
p. 1-10
|
artikel
|
| 2 |
Adsorption of proline, hydroxyproline and glycine on anatase (001) surface: a first-principle study
|
Sowmiya, M.
|
|
2015
|
135 |
1 |
p. 1-8
|
artikel
|
| 3 |
A gas-phase ab initio study of the hydrolysis of HCN
|
Xia, Futing
|
|
2015
|
135 |
1 |
p. 1-14
|
artikel
|
| 4 |
A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex
|
Shang, Jing
|
|
2015
|
135 |
1 |
p. 1-8
|
artikel
|
| 5 |
A theoretical analysis of the effects of electron-withdrawing substitutions on electronic structures and phosphorescent efficiency of a series of Ir(III) complexes with 2-phenylpyridine ligands
|
Ren, Xue-Feng
|
|
2016
|
135 |
1 |
p. 1-11
|
artikel
|
| 6 |
Computationally designed zirconium organometallic catalyst for direct epoxidation of alkenes without allylic H atoms: aromatic linkage eliminates formation of inert octahedral complexes
|
Yang, Bo
|
|
2015
|
135 |
1 |
p. 1-19
|
artikel
|
| 7 |
Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism
|
Namuangruk, Supawadee
|
|
2015
|
135 |
1 |
p. 1-13
|
artikel
|
| 8 |
Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules
|
Sancho-García, J. C.
|
|
2016
|
135 |
1 |
p. 1-12
|
artikel
|
| 9 |
Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions
|
Hamdan, Laurence
|
|
2015
|
135 |
1 |
p. 1-14
|
artikel
|
| 10 |
Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study
|
Saavedra-Torres, Mario
|
|
2015
|
135 |
1 |
p. 1-9
|
artikel
|
| 11 |
Efficient calculation of the density response function from generalized polarizabilities
|
Janowski, Tomasz
|
|
2015
|
135 |
1 |
p. 1-6
|
artikel
|
| 12 |
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations
|
Muniz-Miranda, Francesco
|
|
2015
|
135 |
1 |
p. 1-9
|
artikel
|
| 13 |
Mechanistic study of bismuth-catalyzed direct benzylation of 2,4-pentanediones: the case of BiCl3 and generalization
|
Harrath, K.
|
|
2015
|
135 |
1 |
p. 1-10
|
artikel
|
| 14 |
Novel approach for predicting partition coefficients of linear perfluorinated compounds
|
Hidalgo, Abdel
|
|
2015
|
135 |
1 |
p. 1-11
|
artikel
|
| 15 |
Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states
|
Glushkov, V. N.
|
|
2015
|
135 |
1 |
p. 1-9
|
artikel
|
| 16 |
Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes
|
Eriksson, Emma S. E.
|
|
2016
|
135 |
1 |
p. 1-9
|
artikel
|
| 17 |
Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents
|
Pirillo, Jenny
|
|
2015
|
135 |
1 |
p. 1-5
|
artikel
|
| 18 |
Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján
|
Szabados, Ágnes
|
|
2015
|
135 |
1 |
p. 1
|
artikel
|
| 19 |
Reaction pathway for cocaine hydrolase-catalyzed hydrolysis of (+)-cocaine
|
Yao, Yuan
|
|
2015
|
135 |
1 |
p. 1-9
|
artikel
|
| 20 |
Reductive coupling of carbon monoxide to glycolaldehyde and hydroxypyruvaldehyde polyanions in binuclear cyclopentadienyl lanthanum and lutetium derivatives: analogies to cyclooctatetraene thorium chemistry
|
Li, Huidong
|
|
2016
|
135 |
1 |
p. 1-9
|
artikel
|
| 21 |
Theoretical study of triiodide reduction reaction on nitrogen-doped graphene for dye-sensitized solar cells
|
Zhang, Yuyan
|
|
2016
|
135 |
1 |
p. 1-7
|
artikel
|
| 22 |
Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan
|
Pan, Lu
|
|
2015
|
135 |
1 |
p. 1-9
|
artikel
|
| 23 |
Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory?
|
Boggio-Pasqua, Martial
|
|
2015
|
135 |
1 |
p. 1-8
|
artikel
|
| 24 |
The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
|
Bofill, Josep Maria
|
|
2015
|
135 |
1 |
p. 1-14
|
artikel
|
| 25 |
Understanding the ring-opening, chelation and non-chelation reactions between nedaplatin and thiosulfate: a DFT study based on NBO, ETS-NOCV and QTAIM
|
Banerjee, Snehasis
|
|
2015
|
135 |
1 |
p. 1-14
|
artikel
|
| 26 |
Vibrational, rotational and translational effects on the OH(v, j) + CH4(v1, v2, v3, v4) dynamics reaction: a quasi-classical trajectory study
|
Espinosa-Garcia, J.
|
|
2015
|
135 |
1 |
p. 1-8
|
artikel
|
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