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Journal of Molecular Modeling
Tytuł skrócony
J. Mol. Model.
ISSN
1610-2940
eISSN
0948-5023
Adres internetowy
http://link.springer.com/journal/894
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Publikacje z czasopisma
How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants.
Witwicki Maciej, Walencik Paulina K., Jezierska Julia
The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation.
Kuduk-Jaworska Janina, Jański Jerzy, Roszak Szczepan
The mechanism of the ozonolysis on the surface of C70 fullerene : the electron localizability indicator study.
Bil Andrzej, Mierzwicki Krzysztof
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods.
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
Theoretical study of intramolecular hydrogen bond in selected symmetric “proton sponges” on the basis of DFT and CPMD methods.
Jezierska Aneta, Panek Jarosław J.
Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions
Shu Chong, Jiang Zhongming, Biczysko Małgorzata
Towards an unified chemical model of secondary bonding.
Silvi Bernard, Alikhani Esmaïl, Ratajczak Henryk
Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins.
Jezierska Aneta, Panek Jarosław J.
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF).
Michalski Michał, Gordon Agnieszka J., Berski Sławomir
Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study.
Tejchman Waldemar, Michalski Michał, Zborowski Krzysztof K., Berski Sławomir
Insight into the orientational versatility of steroid substrates - a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase.
Panek Anna, Świzdor Alina, Milecka-Tronina Natalia, Panek Jarosław J.
Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.
Laine Marina, Barbosa Nuno A., Wieczorek Robert, Melnikov Mikhail Ya., Filarowski Aleksander
The nature of inter- and intramolecular interactions in F2OXe···HX (X=F, Cl, Br, I) complexes.
Makarewicz Emilia, Lundell Jan, Gordon Agnieszka J., Berski Sławomir
Hydrogen bridges of polycyclic aromatic systems with O–H···O bonds—a gas-phase vs. solid-state Car-Parrinello study.
Panek Jarosław J., Jezierska Aneta
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism.
Berski Sławomir, Gordon Agnieszka J., Ciunik Leszek Z.
Entropy versus aromaticity in the conformational dynamics of aromatic rings.
Shishkin Oleg V., Dopieralski Przemysław, Omelchenko Irina V., Gorb Leonid, Latajka Zdzisław, Leszczyński Jerzy
Electron-topological, energetic and π-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium.
Martyniak Agata, Lipkowski Paweł, Boens Noel, Filarowski Aleksander
Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes.
Jezierska-Mazzarello Aneta, Szatyłowicz Halina, Krygowski Tadeusz M.
Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase.
Durlak Piotr, Berski Sławomir, Latajka Zdzisław
Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F- complexes.
Szatyłowicz Halina, Krygowski Tadeusz M., Jezierska-Mazzarello Aneta
Non-empirical quantum chemical studies on electron transfer reactions in trans- and cis-diamminedichloroplatinum(II) complexes.
Kuduk-Jaworska Janina, Chojnacki Henryk, Jański Jerzy
Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations.
Durlak Piotr, Latajka Zdzisław
Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations.
Panek Jarosław J., Ward T. R., Jezierska Aneta, Novič M.
In silico approach to cisplatin toxicity. Quantum chemical studies on platinum(II)-cysteine systems.
Chojnacki Henryk, Kuduk-Jaworska Janina, Jaroszewicz Iwona, Jański Jerzy
On the existence of MHn species with M=Al., Ga and n= 4,5,6. Computational study of structures, stabilities and bonding.
Moc Jerzy, Bober Karolina, Panek Jarosław
On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes.
Wawrzyniak Piotr Kornel, Panek Jarosław, Lundell Jan, Latajka Zdzisław
An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.
Jezierska Aneta, Panek Jarosław, Ryng Stanisław, Głowiak Tadeusz, Koll Aleksander