| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study
|
Zimmermann, Tomáš
|
|
2011
|
17 |
9 |
p. 2385-2393
|
artikel
|
| 2 |
A new scheme to calculate isotope effects
|
Świderek, Katarzyna
|
|
2010
|
17 |
9 |
p. 2175-2182
|
artikel
|
| 3 |
Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase
|
Capoferri, Luigi
|
|
2011
|
17 |
9 |
p. 2375-2383
|
artikel
|
| 4 |
Applications of the ETS-NOCV method in descriptions of chemical reactions
|
Mitoraj, Mariusz Paweł
|
|
2011
|
17 |
9 |
p. 2337-2352
|
artikel
|
| 5 |
Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides
|
Siwek, Agata
|
|
2010
|
17 |
9 |
p. 2297-2303
|
artikel
|
| 6 |
Brainstorming: weighted voting prediction of inhibitors for protein targets
|
Plewczynski, Dariusz
|
|
2010
|
17 |
9 |
p. 2133-2141
|
artikel
|
| 7 |
Charge sensitivity analysis in force-field-atom resolution
|
Stachowicz, Anna
|
|
2011
|
17 |
9 |
p. 2217-2226
|
artikel
|
| 8 |
Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls
|
Alagona, Giuliano
|
|
2010
|
17 |
9 |
p. 2275-2284
|
artikel
|
| 9 |
Crystal and electronic structures and high-pressure behavior of AgSO4, a unique narrow band gap antiferromagnetic semiconductor: LDA(+U) picture
|
Derzsi, Mariana
|
|
2011
|
17 |
9 |
p. 2259-2264
|
artikel
|
| 10 |
Do the substituent effects affect conformational freedom of squalene in hopene biosynthesis?
|
Nowosielski, Marcin
|
|
2011
|
17 |
9 |
p. 2169-2174
|
artikel
|
| 11 |
Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets
|
Buczek, Aneta
|
|
2011
|
17 |
9 |
p. 2265-2274
|
artikel
|
| 12 |
Hydrogen sequential dissociative chemisorption on Nin(n = 2~9,13) clusters: comparison with Pt and Pd
|
Zhou, Chenggang
|
|
2011
|
17 |
9 |
p. 2305-2311
|
artikel
|
| 13 |
International conference: Modeling and Design of Molecular Materials—MDMM 2010 (4–8 July 2010, Wrocław, Poland)
|
Sokalski, W. Andrzej
|
|
2011
|
17 |
9 |
p. 2131
|
artikel
|
| 14 |
Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
|
Mikołajczyk, Mikołaj M.
|
|
2010
|
17 |
9 |
p. 2143-2149
|
artikel
|
| 15 |
Mechanism of the gas-phase decomposition of trifluoro-, trichloro-, and tribromomethanols in the presence of hydrogen halides
|
Brudnik, Katarzyna
|
|
2011
|
17 |
9 |
p. 2395-2409
|
artikel
|
| 16 |
Modeling of ligand binding to G protein coupled receptors: cannabinoid CB1, CB2 and adrenergic β2AR
|
Latek, Dorota
|
|
2011
|
17 |
9 |
p. 2353-2366
|
artikel
|
| 17 |
Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium
|
Gorączko, Andrzej J.
|
|
2011
|
17 |
9 |
p. 2203-2208
|
artikel
|
| 18 |
Molecular dynamics of the “hydrophobic patch” that immobilizes hydrophobin protein HFBII on silicon
|
Moldovan, Clara
|
|
2010
|
17 |
9 |
p. 2227-2235
|
artikel
|
| 19 |
Molecular dynamics simulations of the folding of poly(alanine) peptides
|
Palenčár, Peter
|
|
2011
|
17 |
9 |
p. 2367-2374
|
artikel
|
| 20 |
Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes
|
Murray, Jane S.
|
|
2010
|
17 |
9 |
p. 2151-2157
|
artikel
|
| 21 |
Nanomechanics of Ig-like domains of human contactin (BIG-2)
|
Mikulska, Karolina
|
|
2011
|
17 |
9 |
p. 2313-2323
|
artikel
|
| 22 |
Non-empirical quantum chemical studies on electron transfer reactions in trans- and cis-diamminedichloroplatinum(II) complexes
|
Kuduk-Jaworska, Janina
|
|
2011
|
17 |
9 |
p. 2411-2421
|
artikel
|
| 23 |
On possible existence of pseudobinary mixed valence fluorides of Ag(I) / Ag(II): a DFT study
|
Grochala, Wojciech
|
|
2011
|
17 |
9 |
p. 2237-2248
|
artikel
|
| 24 |
Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations
|
Durlak, Piotr
|
|
2011
|
17 |
9 |
p. 2159-2168
|
artikel
|
| 25 |
PSP_MCSVM: brainstorming consensus prediction of protein secondary structures using two-stage multiclass support vector machines
|
Chatterjee, Piyali
|
|
2011
|
17 |
9 |
p. 2191-2201
|
artikel
|
| 26 |
Quantification of thermal ring flexibilities of aromatic and heteroaromatic compounds
|
Cysewski, Piotr
|
|
2010
|
17 |
9 |
p. 2249-2257
|
artikel
|
| 27 |
RNA and protein 3D structure modeling: similarities and differences
|
Rother, Kristian
|
|
2011
|
17 |
9 |
p. 2325-2336
|
artikel
|
| 28 |
Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols
|
Adamczyk, Paweł
|
|
2011
|
17 |
9 |
p. 2285-2296
|
artikel
|
| 29 |
The structure of percolated polymer systems: a computer simulation study
|
Sikorski, Andrzej
|
|
2011
|
17 |
9 |
p. 2209-2215
|
artikel
|
| 30 |
Third-order nonlinear optical materials: practical issues and theoretical challenges
|
Samoć, Marek
|
|
2010
|
17 |
9 |
p. 2183-2189
|
artikel
|
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