| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional exploration
|
Prathipa, Chandresakaran
|
|
2016
|
22 |
11 |
p. 1-11
|
artikel
|
| 2 |
A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1
|
Stewart, James J. P.
|
|
2016
|
22 |
11 |
p. 1-19
|
artikel
|
| 3 |
A theoretical analysis of substituent electronic effects on phosphine-borane bonds
|
Sibbald, Paul A.
|
|
2016
|
22 |
11 |
p. 1-13
|
artikel
|
| 4 |
Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals
|
Laine, Marina
|
|
2016
|
22 |
11 |
p. 1-7
|
artikel
|
| 5 |
Computational investigation of the properties of double furazan-based and furoxan-based energetic materials
|
Xia, Mingzhu
|
|
2016
|
22 |
11 |
p. 1-10
|
artikel
|
| 6 |
Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2
|
Proietti, G.
|
|
2016
|
22 |
11 |
p. 1-12
|
artikel
|
| 7 |
Computational study of the interaction between NO, NO+, and NO− with H2O
|
Orenha, Renato P.
|
|
2016
|
22 |
11 |
p. 1-10
|
artikel
|
| 8 |
Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations
|
Ramos, Javier
|
|
2016
|
22 |
11 |
p. 1-12
|
artikel
|
| 9 |
Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups
|
Sun, Chaofan
|
|
2016
|
22 |
11 |
p. 1-13
|
artikel
|
| 10 |
Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulation
|
Hang, GuiYun
|
|
2016
|
22 |
11 |
p. 1-8
|
artikel
|
| 11 |
DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere
|
Patra, Ranjan
|
|
2016
|
22 |
11 |
p. 1-10
|
artikel
|
| 12 |
3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thaliana
|
Raevsky, A. V.
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 13 |
Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na+-polyethacrylate aqueous solution
|
Sappidi, Praveenkumar
|
|
2016
|
22 |
11 |
p. 1-16
|
artikel
|
| 14 |
Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies
|
Barnes, Loïc
|
|
2016
|
22 |
11 |
p. 1-13
|
artikel
|
| 15 |
Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions
|
Laurent, Adèle D.
|
|
2016
|
22 |
11 |
p. 1-8
|
artikel
|
| 16 |
Immunogenic decapeptide in melanoma immunotherapy
|
Mishra, Navnit Kumar
|
|
2016
|
22 |
11 |
p. 1-7
|
artikel
|
| 17 |
Immunogenic decapeptide in melanoma immunotherapy
|
Mishra, Navnit Kumar
|
|
|
22 |
11 |
|
artikel
|
| 18 |
Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates
|
Bacchus-Montabonel, M. C.
|
|
2016
|
22 |
11 |
p. 1-10
|
artikel
|
| 19 |
Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives
|
Júnior, Rogério V. A.
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 20 |
In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent
|
Vijayakumar, Vinodhkumar
|
|
2016
|
22 |
11 |
p. 1-12
|
artikel
|
| 21 |
Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein
|
Conceição de Souza, Rafael
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 22 |
Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
|
García, Juan Sanz
|
|
2016
|
22 |
11 |
p. 1-10
|
artikel
|
| 23 |
Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT study
|
Guo, Lihui
|
|
2016
|
22 |
11 |
p. 1-6
|
artikel
|
| 24 |
Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteins
|
Antony, Priya
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 25 |
Planar aromaticity of DNh-symmetrical systems as a perturbed two-dimensional (2D) rigid rotor
|
Tikhonov, Denis S.
|
|
2016
|
22 |
11 |
p. 1-5
|
artikel
|
| 26 |
Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes
|
Chakraborty, Debdutta
|
|
2016
|
22 |
11 |
p. 1-16
|
artikel
|
| 27 |
Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids
|
Chevrot, Guillaume
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 28 |
Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3
|
Lao, Xingzhen
|
|
2016
|
22 |
11 |
p. 1-10
|
artikel
|
| 29 |
TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid
|
Cheng, Xueli
|
|
2016
|
22 |
11 |
p. 1-8
|
artikel
|
| 30 |
Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach
|
Zheng, Yan-Zhen
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 31 |
The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites
|
Khalilian, M. Hossein
|
|
2016
|
22 |
11 |
p. 1-9
|
artikel
|
| 32 |
Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data
|
Belaidi, Houmam
|
|
2016
|
22 |
11 |
p. 1-8
|
artikel
|
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