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International Journal of Quantum Chemistry

Tytuł skrócony

Int. J. Quantum Chem.

ISSN

0020-7608

eISSN

1097-461X

Adres internetowy

http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-461X

Wydawca

John Wiley & Sons

Impact factor

MNiSW

SNIP

SJR

Publikacje z czasopisma

2022

The chirality of isotopomers of glycine compared using next‐generation QTAIM

Nie Xing, Yang Yong, Xu Tianlv, Biczysko Małgorzata, Kirk Steven R., Jenkins Samantha

2018

Density functional theory and ab initio studies on hyperfine coupling constants of phosphinyl radicals.

Witwicki Maciej

2018

Removal of oxoanions of MVI (MVI=Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations

Hizhnyi Yuriy, Nedilko Sergii, Borysiuk Viktor, Shyichuk Andrii

2018

The electronic structure of molecules with the B—F and B—Cl bond in light of the topological analysis of electron localization function: possibility of multiple bonds?

Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir

2017

Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study.

Ndassa Ibrahim Mbouombouo, Adjieufack Abel Idrice, Ketcha Joseph Mbadcam, Berski Sławomir, Ríos-Gutiérrez Mar, Domingo Luis R.

2016

Aiming at an accurate prediction of vibrational and electronic spectra for medium‐to‐large molecules: An overview

Bloino Julien, Baiardi Alberto, Biczysko Małgorzata

2014

Nature of Brønsted acid-noble atom contacts: a reevaluation of hydrogen bonding criteria.

Gąszowski Dawid, Ilczyszyn Marek

2014

Quantum delocalization of benzene in the ring puckering coordinates.

Walewski Łukasz, Dopieralski Przemysław, Shishkin Oleg V., Latajka Zdzisław

2012

Toward anharmonic computations of vibrational spectra for large molecular systems.

Barone Vincenzo, Biczysko Małgorzata S., Bloino Julien, Borkowska-Panek Monika, Carnimeo Ivan, Panek Paweł

2011

A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: the electron localization function study on evolution of the chemical bonds.

Berski Sławomir, Latajka Zdzisław

2010

Quantum chemical topology: the electronic structure of the alkaline nitrites MONO (M = Li, Na, K) studied by means of topological analysis of the electron localization function.

Berski Sławomir, Latajka Zdzisław

2002

Comparison of lithium and hydrogen bonds in (X···Li···X)- and (X···H···X)- (X=F, Cl and Br) complexes: topological analysis of electron localization function.

Berski Sławomir, Latajka Zdzisław

2002

Matrix isolation and DFT studies of nitrous acid complexes with nitrogen dioxide.

Olbert-Majkut Adriana, Mielke Zofia, Wieczorek Robert, Latajka Zdzisław

1999

On the kinetic stability of the SH3X species with X = F, Cl.

Moc Jerzy

1997

Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn.

Mosyagin N. S., Titov A. V., Latajka Zdzisław