| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations on the five-membered alumino-silicate framework rings model: implications for dissolution in alkaline solutions
|
Xu, Hua
|
|
2000
|
24 |
3-4 |
p. 391-404
14 p.
|
artikel
|
| 2 |
Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction.
|
Lee, Michael S
|
|
2000
|
24 |
3-4 |
p. 295-301
7 p.
|
artikel
|
| 3 |
A global optimization strategy for predicting α-helical protein tertiary structure
|
Crivelli, Silvia
|
|
2000
|
24 |
3-4 |
p. 489-497
9 p.
|
artikel
|
| 4 |
A theoretical study on reaction pathways to carbanions
|
Alagona, Giuliano
|
|
2000
|
24 |
3-4 |
p. 311-324
14 p.
|
artikel
|
| 5 |
Characteristics of the ligand–binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical study
|
Broclawik, Ewa
|
|
2000
|
24 |
3-4 |
p. 411-420
10 p.
|
artikel
|
| 6 |
Chemical fragmentation in quantum mechanical methods
|
Náray-Szabó, Gábor
|
|
2000
|
24 |
3-4 |
p. 287-294
8 p.
|
artikel
|
| 7 |
Computer experiments on xenon-containing molecules
|
Lundell, Jan
|
|
2000
|
24 |
3-4 |
p. 325-330
6 p.
|
artikel
|
| 8 |
Coupling relations between molecular electronic and geometrical degrees of freedom in density functional theory and charge sensitivity analysis
|
Nalewajski, Roman F.
|
|
2000
|
24 |
3-4 |
p. 243-257
15 p.
|
artikel
|
| 9 |
Density functional MO calculation for stacked DNA base-pairs with backbones
|
Kurita, Noriyuki
|
|
2000
|
24 |
3-4 |
p. 351-357
7 p.
|
artikel
|
| 10 |
Density functional study of the S0 ( X ̃ 1 A g) and T1 (ã3A u ) states of the glyoxal molecule
|
Zelek, S
|
|
2000
|
24 |
3-4 |
p. 263-274
12 p.
|
artikel
|
| 11 |
Effective fragment potentials and the enzyme active site
|
Worthington, S.E
|
|
2000
|
24 |
3-4 |
p. 275-285
11 p.
|
artikel
|
| 12 |
Electronic structure and nonlinear optical properties of model push–pull polyenes with modified indanone groups: a theoretical investigation
|
Szymusiak, Henryk
|
|
2000
|
24 |
3-4 |
p. 369-380
12 p.
|
artikel
|
| 13 |
From fold recognition to homology modeling: an analysis of protein modeling challenges at different levels of prediction complexity
|
Olszewski, Krzysztof A
|
|
2000
|
24 |
3-4 |
p. 499-510
12 p.
|
artikel
|
| 14 |
From fold to function predictions: an apoptosis regulator protein BID
|
Pawłowski, Krzysztof
|
|
2000
|
24 |
3-4 |
p. 511-517
7 p.
|
artikel
|
| 15 |
Improved QSARs for predictive toxicology of halogenated hydrocarbons
|
Trohalaki, S.
|
|
2000
|
24 |
3-4 |
p. 421-427
7 p.
|
artikel
|
| 16 |
Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab initio Hartree Fock study in the absence of basis set superposition error
|
Famulari, Antonino
|
|
2000
|
24 |
3-4 |
p. 341-349
9 p.
|
artikel
|
| 17 |
LFP: A PC-program for ligand-field analysis of 3dn ions in Oh and lower symmetries
|
Kurzak, K
|
|
2000
|
24 |
3-4 |
p. 519-526
8 p.
|
artikel
|
| 18 |
Molecular modeling of the catalytic domain of serine/threonine phosphatase-1 with the Zn2+ and Mn2+ di-nuclear ion centers in the active site
|
Wozniak, Edyta
|
|
2000
|
24 |
3-4 |
p. 381-390
10 p.
|
artikel
|
| 19 |
Monte Carlo simulations of I2 − (CO2)16 and I2 − (N2O)16 clusters. Minimum energy structures and solvation energy
|
Kuchta, Bogdan
|
|
2000
|
24 |
3-4 |
p. 483-488
6 p.
|
artikel
|
| 20 |
New conjugated polyenes with 1,3-dialkyl-2-thiobarbituric acid moiety as materials for nonlinear optics: theoretical calculations, synthesis and spectral properties
|
Domagalska, Beata W
|
|
2000
|
24 |
3-4 |
p. 359-367
9 p.
|
artikel
|
| 21 |
Nonlinear regression in parameter estimation from polarographic signals
|
Pais, A.A.C.C
|
|
2000
|
24 |
3-4 |
p. 533-539
7 p.
|
artikel
|
| 22 |
[No title]
|
Andrzej Sokalski, W.
|
|
2000
|
24 |
3-4 |
p. 241-242
2 p.
|
artikel
|
| 23 |
Potential traps for an excess electron in liquid water. Geometry, energy distributions and lifetime
|
Bartczak, W.M.
|
|
2000
|
24 |
3-4 |
p. 469-482
14 p.
|
artikel
|
| 24 |
Quantum chemical modeling (DFT) of active species on the VWO catalyst surface in various redox conditions
|
Góra, A.
|
|
2000
|
24 |
3-4 |
p. 405-410
6 p.
|
artikel
|
| 25 |
Recognition of the electrophilic and nucleophilic centers in molecules via the radical charge transfer Fukui function
|
Korchowiec, Jacek
|
|
2000
|
24 |
3-4 |
p. 259-262
4 p.
|
artikel
|
| 26 |
Solvent effect on hydrogen bonded ammonia–hydrogen halide complexes: continuum medium versus cluster models
|
Abkowicz-Bieńko, Agnieszka
|
|
2000
|
24 |
3-4 |
p. 303-309
7 p.
|
artikel
|
| 27 |
Spatial distribution functions as a tool in the analysis of ribonucleic acids hydration — molecular dynamics studies
|
Kulińska, K
|
|
2000
|
24 |
3-4 |
p. 451-457
7 p.
|
artikel
|
| 28 |
Specificity of damage recognition and catalysis of DNA repair
|
Osman, R.
|
|
2000
|
24 |
3-4 |
p. 331-339
9 p.
|
artikel
|
| 29 |
Structural and dynamical properties of concentrated aqueous NaOH solutions: a computer simulation study
|
Zapałowski, Michał
|
|
2000
|
24 |
3-4 |
p. 459-468
10 p.
|
artikel
|
| 30 |
SYMTERM — program for modelling chemical processes in non-isothermal conditions
|
Wojciechowski, K.T
|
|
2000
|
24 |
3-4 |
p. 527-532
6 p.
|
artikel
|
| 31 |
The conformational characteristics of Congo red, Evans blue and Trypan blue
|
Skowronek, M.
|
|
2000
|
24 |
3-4 |
p. 429-450
22 p.
|
artikel
|
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