| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energies
|
Cysewski, Piotr
|
|
2007
|
13 |
6-7 |
p. 801-808
|
artikel
|
| 2 |
A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase
|
Cundari, Thomas R.
|
|
2007
|
13 |
6-7 |
p. 685-690
|
artikel
|
| 3 |
Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process
|
Alagona, Giuliano
|
|
2007
|
13 |
6-7 |
p. 823-837
|
artikel
|
| 4 |
Development of realistic models for Double Metal Cyanide catalyst active sites
|
Wojdeł, Jacek C.
|
|
2007
|
13 |
6-7 |
p. 751-756
|
artikel
|
| 5 |
Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution
|
Zaleśny, Robert
|
|
2007
|
13 |
6-7 |
p. 785-791
|
artikel
|
| 6 |
Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors
|
Politzer, Peter
|
|
2007
|
13 |
6-7 |
p. 643-650
|
artikel
|
| 7 |
Hierarchical modeling of protein interactions
|
Kurcinski, Mateusz
|
|
2007
|
13 |
6-7 |
p. 691-698
|
artikel
|
| 8 |
Insights into catalytic activity of industrial enzyme Co-nitrile hydratase. Docking studies of nitriles and amides
|
Peplowski, Lukasz
|
|
2007
|
13 |
6-7 |
p. 725-730
|
artikel
|
| 9 |
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory
|
Dułak, Marcin
|
|
2007
|
13 |
6-7 |
p. 631-642
|
artikel
|
| 10 |
Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study
|
Machado, Eduardo
|
|
2007
|
13 |
6-7 |
p. 861-864
|
artikel
|
| 11 |
International conference and workshop: Modeling and Design of Molecular Materials (10–15 September 2006, Wrocław, Poland)
|
Sokalski, W. Andrzej
|
|
2007
|
13 |
6-7 |
p. 629-630
|
artikel
|
| 12 |
Ion conductance vs. pore gating and selectivity in KcsA channel: Modeling achievements and perspectives
|
Boiteux, Céline
|
|
2007
|
13 |
6-7 |
p. 699-713
|
artikel
|
| 13 |
Localization of ligand binding site in proteins identified in silico
|
Brylinski, Michal
|
|
2007
|
13 |
6-7 |
p. 665-675
|
artikel
|
| 14 |
Locally enhanced sampling molecular dynamics study of the dioxygen transport in human cytoglobin
|
Orlowski, Slawomir
|
|
2007
|
13 |
6-7 |
p. 715-723
|
artikel
|
| 15 |
Modeling of isotopomeric cluster of the molecular ion
|
Gorączko, Andrzej J.
|
|
2007
|
13 |
6-7 |
p. 813-821
|
artikel
|
| 16 |
Modeling the adsorption of aromatic compounds on the TiO2/SiO2 catalyst
|
Szyja, Bartłomiej
|
|
2007
|
13 |
6-7 |
p. 731-737
|
artikel
|
| 17 |
Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions
|
Dyguda-Kazimierowicz, Edyta
|
|
2007
|
13 |
6-7 |
p. 839-849
|
artikel
|
| 18 |
Orbital landscapes for reductive 2e− activation of dihydrogen molecule
|
Grochala, Wojciech
|
|
2007
|
13 |
6-7 |
p. 757-767
|
artikel
|
| 19 |
Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling
|
Shaikh, Abdul Rajjak
|
|
2007
|
13 |
6-7 |
p. 851-860
|
artikel
|
| 20 |
Proton transfer in some periodic molecular systems
|
Chojnacki, Henryk
|
|
2007
|
13 |
6-7 |
p. 809-812
|
artikel
|
| 21 |
The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices
|
Szarek, Paweł
|
|
2007
|
13 |
6-7 |
p. 651-663
|
artikel
|
| 22 |
The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity
|
Grzywa, Renata
|
|
2007
|
13 |
6-7 |
p. 677-683
|
artikel
|
| 23 |
Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragments
|
Cysewski, Piotr
|
|
2007
|
13 |
6-7 |
p. 739-750
|
artikel
|
| 24 |
Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes
|
Niewodniczański, Wawrzyniec
|
|
2007
|
13 |
6-7 |
p. 793-800
|
artikel
|
| 25 |
Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, $$ {\text{Yb}}^{{{\text{II}}}} {\text{BeH}}_{4} $$and$$ {\text{Cs}}_{3} {\text{Yb}}^{{{\text{III}}}} {\text{H}}_{6} $$
|
Jaroń, Tomasz
|
|
2007
|
13 |
6-7 |
p. 769-774
|
artikel
|
| 26 |
Vibrational analysis of a solvated green fluorescent protein chromophore
|
Andruniów, Tadeusz
|
|
2007
|
13 |
6-7 |
p. 775-783
|
artikel
|
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