Modeling of isotopomeric cluster of the molecular ion (Englisch)
- Neue Suche nach: Gorączko, Andrzej J.
- Neue Suche nach: Gorączko, Andrzej J.
In:
Journal of Molecular Modeling
;
13
, 6-7
; 813-821
;
2007
-
ISSN:
- Aufsatz (Zeitschrift) / Print
-
Titel:Modeling of isotopomeric cluster of the molecular ion
-
Beteiligte:Gorączko, Andrzej J. ( Autor:in )
-
Erschienen in:Journal of Molecular Modeling ; 13, 6-7 ; 813-821
-
Verlag:
- Neue Suche nach: Springer-Verlag
- Neue Suche nach: Springer
-
Erscheinungsort:Berlin
-
Erscheinungsdatum:2007
-
ISSN:
-
ZDBID:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Print
-
Sprache:Englisch
- Neue Suche nach: 35.06$jComputeranwendungen$XChemie / 35.06
- Weitere Informationen zu Basisklassifikation
-
Schlagwörter:
-
Klassifikation:
BKL: 35.06$jComputeranwendungen$XChemie / 35.06 Computeranwendungen -
Datenquelle:
Inhaltsverzeichnis – Band 13, Ausgabe 6-7
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 629
-
International conference and workshop: Modeling and Design of Molecular Materials (10–15 September 2006, Wrocław, Poland)Sokalski, W. Andrzej / Burda, Jaroslav V. / Leszczyński, Jerzy et al. | 2007
- 631
-
Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theoryDułak, Marcin / Wesołowski, Tomasz A. et al. | 2007
- 643
-
Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donorsPolitzer, Peter / Murray, Jane S. / Concha, Monica C. et al. | 2007
- 651
-
The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indicesSzarek, Paweł / Tachibana, Akitomo et al. | 2007
- 665
-
Localization of ligand binding site in proteins identified in silicoBrylinski, Michal / Kochanczyk, Marek / Broniatowska, Elzbieta / Roterman, Irena et al. | 2007
- 677
-
The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinityGrzywa, Renata / Dyguda-Kazimierowicz, Edyta / Sieńczyk, Marcin / Feliks, Mikołaj / Sokalski, W. Andrzej / Oleksyszyn, Józef et al. | 2007
- 685
-
A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductaseCundari, Thomas R. / Dinescu, Adriana / Zhu, Dunming / Hua, Ling et al. | 2007
- 691
-
Hierarchical modeling of protein interactionsKurcinski, Mateusz / Kolinski, Andrzej et al. | 2007
- 699
-
Ion conductance vs. pore gating and selectivity in KcsA channel: Modeling achievements and perspectivesBoiteux, Céline / Kraszewski, Sebastian / Ramseyer, Christophe / Girardet, Claude et al. | 2007
- 715
-
Locally enhanced sampling molecular dynamics study of the dioxygen transport in human cytoglobinOrlowski, Slawomir / Nowak, Wieslaw et al. | 2007
- 725
-
Insights into catalytic activity of industrial enzyme Co-nitrile hydratase. Docking studies of nitriles and amidesPeplowski, Lukasz / Kubiak, Karina / Nowak, Wieslaw et al. | 2007
- 731
-
Modeling the adsorption of aromatic compounds on the $ TiO_{2} $/$ SiO_{2} $ catalystSzyja, Bartłomiej / Brodzik, Krzysztof et al. | 2007
- 739
-
Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragmentsCysewski, Piotr / Czeleń, Przemysław et al. | 2007
- 751
-
Development of realistic models for Double Metal Cyanide catalyst active sitesWojdeł, Jacek C. / Bromley, Stefan T. / Illas, Francesc / Jansen, Jacobus C. et al. | 2007
- 757
-
Orbital landscapes for reductive $ 2e^{−} $ activation of dihydrogen moleculeGrochala, Wojciech et al. | 2007
- 769
-
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 / Grochala, Wojciech / Hoffmann, Roald et al. | 2007
- 769
-
Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Formula Not Shown and Formula Not ShownJaro?, T. / Grochala, W. / Hoffmann, R. et al. | 2007
- 775
-
Vibrational analysis of a solvated green fluorescent protein chromophoreAndruniów, Tadeusz et al. | 2007
- 785
-
Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solutionZaleśny, Robert / Matczyszyn, Katarzyna / Kaczmarek, Anna / Bartkowiak, Wojciech / Cysewski, Piotr et al. | 2007
- 793
-
Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyesNiewodniczański, Wawrzyniec / Bartkowiak, Wojciech et al. | 2007
- 801
-
Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energiesCysewski, Piotr et al. | 2007
- 809
-
Proton transfer in some periodic molecular systemsChojnacki, Henryk et al. | 2007
- 813
-
Modeling of isotopomeric cluster of the molecular ionGorączko, Andrzej J. et al. | 2007
- 823
-
Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino processAlagona, Giuliano / Ghio, Caterina / Rocchiccioli, Silvia et al. | 2007
- 839
-
Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactionsDyguda-Kazimierowicz, Edyta / Sokalski, W. Andrzej / Leszczyński, Jerzy et al. | 2007
- 851
-
Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modelingShaikh, Abdul Rajjak / Broclawik, Ewa / Tsuboi, Hideyuki / Koyama, Michihisa / Endou, Akira / Takaba, Hiromitsu / Kubo, Momoji / Del Carpio, Carlos A. / Miyamoto, Akira et al. | 2007
- 861
-
Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics studyMachado, Eduardo / Kaczmarski, Marcin / Braida, Benoît / Ordejón, Pablo / Garg, Diwakar / Norman, John / Cheng, Hansong et al. | 2007