O. Kyseľ

发表

MP2 and DFT study of IR spectra of TCNE‐methylsubstituted benzene complexes: Is charge transfer important?

P. Mach, M. Medved’, Šimon Budzák, 2009 .

A DFT study of H-isomerisation in alkoxy-, alkylperoxy- and alkyl radicals: Some implications for radical chain reactions in polymer systems

P. Mach, M. Medved’, Šimon Budzák, 2011 .

Quantum-chemical study of radical ions and molecules incorporating solvent effect.. III. Calculation of electronic spectra of conjugated radical anions in CNDO and INDO approximations by Longuet-Higgins—Pople and Roothaan restricted methods

S. Miertus, O. Kyseľ, 1977 .

Multiconfiguration SCF—indo study of the rotation around the double bond in 1,2-difluoroethylene and azomethane

P. Mach, O. Kyseľ, 1982 .

Comparison between 6‐31 + bond functions and 6‐31 G* basis sets in UMP calculations of dissociation energies of the first row element compounds. I

P. Mach, O. Kyseľ, 1985 .

Transfer of electronic excitation energy in partially disordered polymer chain

O. Kyseľ, T. Pálszegi, 1990 .

MP2, DFT‐D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects

P. Mach, M. Medved’, Šimon Budzák, 2008 .

Quantum-chemical study of radical ions and molecules incorporating solvent effect.: II. Calculation of electronic transitions and spin densities of various conjugated radical anions in π-approximation

S. Miertus, O. Kyseľ, 1977 .

Theoretical analysis of charge-transfer electronic spectra of methylated benzenes—TCNE complexes including solvent effects: approaching experiment

P. Mach, M. Medved’, Šimon Budzák, 2012, Theoretical Chemistry Accounts.

Quantum-Chemical study of radical ions and molecules incorporating solvent effect.: I. Solvent effect within the π (PPP-like) and CNDO methods

S. Miertus, O. Kyseľ, 1977 .

Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation

P. Mach, G. Juhász, M. Medved’, 2015 .

Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions

P. Mach, G. Juhász, M. Medved’, 2014, Journal of Molecular Modeling.

Theoretical Study of Solvent Effect on π-EDA Complexation I. SCF and DFT Calculations Within Polarized Continuum Model on TCNE-Benzene Complex

P. Mach, G. Juhász, O. Kyseľ, 2003 .

Critical analysis of spectral solvent shifts calculated by the contemporary PCM approaches of a representative series of charge-transfer complexes between tetracyanoethylene and methylated benzenes.

P. Mach, M. Medved’, Šimon Budzák, 2015, Physical chemistry chemical physics : PCCP.

Theoretical study of electronic absorptions in aminopyridines – TCNE CT complexes by quantum chemical methods, including solvent

P. Mach, G. Juhász, O. Kyseľ, 2013, Journal of Molecular Modeling.

Electronic spectra of the benzophenone derivatives; Neutral forms

R. Zahradník, O. Kyseľ, 1970 .

Estimation of the conformation of 2-hydroxy-4,6-dimethylbenzophenone and 2,4,6-trimethoxybenzophenone from electronic absorption spectra and PPP LCI ca

S. Miertus, O. Kyseľ, 1975 .

Electron transfer from all-trans β-carotene to the t-butyl peroxyl radical at low oxygen pressure (an EPR spectroscopy and computational study)

S. Enoch, J. Madden, M. Cronin, 2009 .

Is the H2NO. radical planar? Ab initio study with inclusion of electronic correlation

P. Mach, O. Kyseľ, M. Haring, 1986 .

Quantum-chemical study of radical reactions in polymer systems I. Study of mechanism of regeneration of nitroxyl radical from substituted hydroxylamines (HALSes)

P. Mach, M. Micov, O. Kyseľ, 1993 .

Theoretical study of solvent effect on π-EDA complexation II. Complex between TCNE and two benzene molecules

P. Mach, G. Juhász, O. Kyseľ, 2007 .