| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study
|
Gorb, Leonid
|
|
2017
|
23 |
3 |
p. 1-5
|
artikel
|
| 2 |
Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles
|
Amador, Davi H. T.
|
|
2017
|
23 |
3 |
p. 1-7
|
artikel
|
| 3 |
Conformation analysis of a novel fluorinated chalcone
|
Carvalho, Paulo S.
|
|
2017
|
23 |
3 |
p. 1-11
|
artikel
|
| 4 |
Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride
|
Wang, Quanyu
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 5 |
Diel oscillation in the optical activity of carotenoids in the absorption spectrum of Nannochloropsis
|
Possa, Gabriela C.
|
|
2017
|
23 |
3 |
p. 1-5
|
artikel
|
| 6 |
Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level
|
Zhao, Hongxia
|
|
2017
|
23 |
3 |
p. 1-9
|
artikel
|
| 7 |
Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study
|
Yu, Guangren
|
|
2017
|
23 |
3 |
p. 1-14
|
artikel
|
| 8 |
First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals
|
Roy, Ria Sinha
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 9 |
Insight into the orientational versatility of steroid substrates—a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase
|
Panek, Anna
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 10 |
Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor
|
Ahmad, Sabahuddin
|
|
2017
|
23 |
3 |
p. 1-17
|
artikel
|
| 11 |
Investigation of the encapsulation of metal cations (Cu2+, Zn2+, Ca2+ and Ba2+) by the dipeptide Phe–Phe using natural bond orbital theory and molecular dynamics simulation
|
Bhunia, Snehasis
|
|
2017
|
23 |
3 |
p. 1-12
|
artikel
|
| 12 |
Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
|
Cuny, Jerome
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 13 |
Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics
|
Zhang, Yun
|
|
2017
|
23 |
3 |
p. 1-10
|
artikel
|
| 14 |
Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain
|
Gray, Geoffrey M.
|
|
2017
|
23 |
3 |
p. 1-9
|
artikel
|
| 15 |
Molecular modeling in the age of clinical genomics, the enterprise of the next generation
|
Prokop, Jeremy W.
|
|
2017
|
23 |
3 |
p. 1-14
|
artikel
|
| 16 |
Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule
|
Pereira, Tamires Lima
|
|
2017
|
23 |
3 |
p. 1-6
|
artikel
|
| 17 |
Photodissociation of FONO: an excited state nonadiabatic dynamics study
|
Hilal, Allaa R.
|
|
2017
|
23 |
3 |
p. 1-9
|
artikel
|
| 18 |
Polaron stability in oligoacene crystals
|
Pereira Junior, Marcelo Lopes
|
|
2017
|
23 |
3 |
p. 1-6
|
artikel
|
| 19 |
Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives
|
Qi, Y. J.
|
|
2017
|
23 |
3 |
p. 1-14
|
artikel
|
| 20 |
Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein
|
Garla, Roobee
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 21 |
Structural dependence of MEH-PPV chromism in solution
|
de Magalhães, Carlos E. T.
|
|
2017
|
23 |
3 |
p. 1-5
|
artikel
|
| 22 |
Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures
|
Ghimire, Sunil
|
|
2017
|
23 |
3 |
p. 1-14
|
artikel
|
| 23 |
Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes
|
Kantardjiev, Alexander A.
|
|
2017
|
23 |
3 |
p. 1-5
|
artikel
|
| 24 |
The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study
|
Omidi, Masoomeh
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 25 |
The interaction of CCl4 with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations
|
Oliveira, Rhuiago M. de
|
|
2017
|
23 |
3 |
p. 1-9
|
artikel
|
| 26 |
Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors
|
Olazarán, Fabian E.
|
|
2017
|
23 |
3 |
p. 1-10
|
artikel
|
| 27 |
Theoretical calculation of polarizability isotope effects
|
Moncada, Félix
|
|
2017
|
23 |
3 |
p. 1-10
|
artikel
|
| 28 |
Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene
|
Li, Hai-Peng
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
| 29 |
The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation
|
Bryukhanov, Ilya A.
|
|
2017
|
23 |
3 |
p. 1-12
|
artikel
|
| 30 |
The role of weak interactions in lignin polymerization
|
Sánchez-González, Ángel
|
|
2017
|
23 |
3 |
p. 1-10
|
artikel
|
| 31 |
Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations
|
Andreeva, Nadezhda A.
|
|
2017
|
23 |
3 |
p. 1-8
|
artikel
|
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