| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Comparison of the mechanism of deamination of 5,6-dihydro-5-methylcytosine with other cytosine derivatives
|
Grand, André
|
|
2012
|
131 |
4 |
p. 1-11
|
artikel
|
| 2 |
Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+
|
Afaneh, Akef T.
|
|
2012
|
131 |
4 |
p. 1-17
|
artikel
|
| 3 |
Density functional theory studies on the Diels–Alder reaction of [3]dendralene with C60: an attractive approach for functionalization of fullerene
|
Ravinder, P.
|
|
2012
|
131 |
4 |
p. 1-11
|
artikel
|
| 4 |
Effect of monomeric sequence on transport properties of d-glucose and ascorbic acid in poly(VP-co-HEMA) hydrogels with various water contents: molecular dynamics simulation approach
|
Lee, Seung Geol
|
|
2012
|
131 |
4 |
p. 1-16
|
artikel
|
| 5 |
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
|
Caruso, Pasquale
|
|
2012
|
131 |
4 |
p. 1-12
|
artikel
|
| 6 |
From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems
|
Piquemal, Jean-Philip
|
|
2012
|
131 |
4 |
p. 1-2
|
artikel
|
| 7 |
Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case
|
Biczysko, Malgorzata
|
|
2012
|
131 |
4 |
p. 1-19
|
artikel
|
| 8 |
Is there an exact potential energy surface?
|
Sutcliffe, Brian
|
|
2012
|
131 |
4 |
p. 1-11
|
artikel
|
| 9 |
New insights into the mechanism of the Schiff base formation catalyzed by type I dehydroquinate dehydratase from S. enterica
|
Pan, Qi
|
|
2012
|
131 |
4 |
p. 1-11
|
artikel
|
| 10 |
State-specific complete active space multireference Møller–Plesset perturbation approach for multireference situations: illustrating the bond breaking in hydrogen halides
|
Chattopadhyay, Sudip
|
|
2012
|
131 |
4 |
p. 1-18
|
artikel
|
| 11 |
Structural features and binding free energies for non-covalent inhibitors interacting with immunoproteasome by molecular modeling and dynamics simulations
|
Lei, Beilei
|
|
2012
|
131 |
4 |
p. 1-11
|
artikel
|
| 12 |
Theoretical simulations of the vibrational predissociation spectra of H5+ and D5+ clusters
|
Valdés, Alvaro
|
|
2012
|
131 |
4 |
p. 1-7
|
artikel
|
| 13 |
Theoretical study on the structures and electronic properties of oligo(p-phenylenevinylene) carboxylic acid and its derivatives: effects of spacer and anchor groups
|
Suramitr, Songwut
|
|
2012
|
131 |
4 |
p. 1-15
|
artikel
|
| 14 |
Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies
|
Marjolin, Aude
|
|
2012
|
131 |
4 |
p. 1-14
|
artikel
|
| 15 |
Variationally determined electronic states for the theoretical analysis of intramolecular interaction: I. Resonance energy and rotational barrier of the C–N bond in formamide and its analogs
|
Yamada, Kenta
|
|
2012
|
131 |
4 |
p. 1-17
|
artikel
|
| 16 |
Water molecule encapsulated in carbon nanotube model systems: effect of confinement and curvature
|
Jena, Naresh K.
|
|
2012
|
131 |
4 |
p. 1-12
|
artikel
|
| 17 |
Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NH3Cl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels
|
Park, Young Choon
|
|
2012
|
131 |
4 |
p. 1-11
|
artikel
|
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