Vladimír Lukes

M. Valko, K. Jomová, M. Lawson, 2017, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

On Thermodynamics of Electron, Proton and PCET Processes of Catechol, Hydroquinone and Resorcinol – Consequences for Redox Properties of Polyphenolic Compounds

Vladimír Lukes, H. Hartmann, A. Kováčová, 2022, Journal of Molecular Liquids.

Thermodynamics of radical scavenging of symmetric carotenoids and their charged species.

Vladimír Lukes, E. Klein, Peter Poliak, 2018, Food chemistry.

Study of natural anthraquinone colorants by EPR and UV/vis spectroscopy

Vladimír Lukes, Peter Poliak, V. Brezová, 2016 .

Thermodynamic study of vitamin B6 antioxidant potential

Vladimír Lukes, E. Klein, Peter Poliak, 2016 .

On the energetics of radical adduct formation of OH• with phenol analogs and aniline

Vladimír Lukes, Dagmar Štellerová, 2022, Acta Chimica Slovaca.

Methoxylated flavones with potential therapeutic and photo-protective attributes: Theoretical investigation of substitution effect.

Vladimír Lukes, M. Michalík, Dagmar Štellerová, 2022, Phytochemistry.

On the diffusion coefficients and stability of van der Waals complex Hg… N2

Vladimír Lukes, S. Biskupic, L. Bučinský, 2008 .

Theoretical Study of the vdW Complex Cd···N2

Vladimír Lukes, S. Biskupic, M. Ilcin, 2008 .

Theoretical Study of H2...I- van der Waals Anion Complex

Vladimír Lukes, S. Biskupic, M. Ilcin, 2005 .

Structure and electronic properties of bithiophenes. I. Torsional dependence

M. Breza, Vladimír Lukes, S. Biskupic, 2002 .

Ab initio study of the F2()–H() van der Waals complex

Martina Bittererová, Vladimír Lukes, S. Biskupic, 2000 .

Stable radical trianions from reversibly formed sigma-dimers of selenadiazoloquinolones studied by in situ EPR/UV-vis spectroelectrochemistry and quantum chemical calculations.

Vladimír Lukes, Michal Zalibera, P. Rapta, 2012, The journal of physical chemistry. A.

Novel adamantane substituted polythiophenes as competitors to Poly(3-Hexylthiophene)

D. Altamura, E. Głowacki, D. Blasi, 2022, Polymer.

Vibrational wave packet induced oscillations in two-dimensional electronic spectra. II. Theory

T. Mančal, J. Sperling, A. Nemeth, 2010, 1003.4364.

Vibrational Beating in Two-Dimensional Electronic Spectra

T. Mančal, J. Sperling, A. Nemeth, 2009 .

Vibronic modulation of lineshapes in two-dimensional electronic spectra

T. Mančal, J. Sperling, A. Nemeth, 2008 .

Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines--a combined experimental and theoretical study.

A. Pron, M. Zagorska, D. Djurado, 2011, Physical chemistry chemical physics : PCCP.

Design of Novel Generations of Planar Sunflower Molecules: Theoretical Comparative Study of Electronic Structure and Charge Transport Characteristics

Vladimír Lukes, Peter Poliak, J. Matúska, 2019, The Journal of Physical Chemistry C.

HOMOGENIZATION BASED MODELLING OF ARTERIAL WALL MECHANICS

E. Rohan, Vladimír Lukes, 2004 .

Perturbative formulation of dispersion contributions to interaction energy of van der Waals systems of “closed‐shell–open‐shell” type

Vladimír Lukes, S. Biskupic, V. Laurinc, 1999, Journal of computational chemistry.

Structural study of semi-coordination in a seven-coordinate copper(II) complex: distortion isomerism of [Cu(CH3COO)2(4-aminopyridine)2(H2O)]

F. Valach, Vladimír Lukes, T. Głowiak, 2010 .

Theoretical study of structural and optical properties of regioregular head-to-tail oligo (3-n-octylthiophene) and related star molecules

B. Pépin‐Donat, S. Guillerez, R. Šolc, 2009 .

Perturbative calculation of the Hartree–Fock interaction energy using orthogonalized orbitals

Vladimír Lukes, S. Biskupic, V. Laurinc, 1999 .

Polyradical PROXYL/TEMPO-Derived Amides: Synthesis, Physicochemical Studies, DFT Calculations, and Antimicrobial Activity.

P. Olejníková, Vladimír Lukes, Ľ. Švorc, 2017, ChemPlusChem.

The ab initio study of halogen and hydrogen σ N -bonded para -substituted pyridine⋯(X 2 /XY/HX) complexes

V. Sládek, Vladimír Lukes, Peter Poliak, 2015 .

Manifestation of copper coordination sphere plasticity in [Cu2(2-bromopropionato)4]n and [Cu2(3-bromopropionato)4(H2O)2]

J. Rohlíček, F. Valach, Vladimír Lukes, 2018 .

Conversion of hydrazides into N,N′-diacylhydrazines in the presence of a ruthenium(II)–arene complex

V. Arion, Vladimír Lukes, A. Roller, 2017 .

Non-linear optical properties of new bridged bis-thienyls: I. Pyrazine-based bridges: theory, synthesis and spectra

D. Végh, M. Breza, Vladimír Lukes, 2001 .

Photoinduced processes of 3-substituted 6-fluoro-1,4-dihydro-4-oxoquinoline derivatives: A theoretical and spectroscopic study

A. Kelterer, Vladimír Lukes, E. Klein, 2010 .

Tuning Redox Properties and Self-Assembly of Thienoacene-Extended Tetrathiafulvalenes.

O. Hammerich, M. Haley, Vladimír Lukes, 2019, ChemPlusChem.

Structure dependence of optical properties of bridged bis-thienyls. I. Simple five-membered aromatic bridges

Viliam Laurinc, Vladimír Lukeš, M. Breza, 2002 .

Effect of N-substituents on redox, optical, and electronic properties of naphthalene bisimides used for field-effect transistors fabrication.

A. Pron, M. Zagorska, P. Gawryś, 2010, The journal of physical chemistry. B.

Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach.

M. Barbatti, H. Lischka, M. Elstner, 2008, The Journal of chemical physics.

Quantum chemical and experimental study of 1,2,4-trihydroxy-para-menthane

T. Liptaj, Vladimír Lukes, E. Klein, 2013 .

Ab initio calculation of structure and transport properties of He…X (X = Zn, Cd, Hg) van der Waals complexes

Vladimír Sládek, Vladimír Lukes, Michal Ilcin, 2012, J. Comput. Chem..

On the Viscosity and Physical Origin of Stability of Weakly Bound Complexes CdZn, HgZn and HgCd

Vladimír Lukes, S. Biskupic, M. Ilcin, 2007 .

On the structure and physical origin of van der Waals interaction in zinc, cadmium and mercury dimers

Vladimír Lukes, S. Biskupic, M. Ilcin, 2006 .

Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low‐density viscosity simulations of Hg:Xe mixture

Vladimír Lukes, Michal Ilcin, Stanislav Biskupic, 2011, J. Comput. Chem..

On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study

Vladimír Lukes, Michal Ilcin, Stanislav Biskupic, 2009, J. Comput. Chem..

Influence of catecholic ring torsion on hydroxyflavones

Vladimír Lukes, M. Michalík, Monika Biela, 2020 .

Modelling of Bithiophene Ultrafast Photophysics: Electronic Oscillator and Molecular Geometry Evolution

M. Breza, Vladimír Lukes, V. Szőcs, 2000 .

On the NH and CH acidities of toluidine isomers: theoretical description and practical consequences for the synthesis of certain aniline dyes

Vladimír Lukes, H. Hartmann, 2021 .

Vibrational wave packet induced oscillations in two-dimensional electronic spectra. I. Experiments

T. Mančal, J. Sperling, A. Nemeth, 2010, 1003.4174.

Study of the solvent effect on the enthalpies of homolytic and heterolytic N–H bond cleavage in p-phenylenediamine and tetracyano-p-phenylenediamine

Vladimír Lukes, E. Klein, M. Ilcin, 2010 .

The applicability of AM1 and PM3 semi-empirical methods for the study of N–H bond dissociation enthalpies and ionisation potentials of amine type antioxidants

Vladimír Lukes, E. Klein, Martin Matis, 2006 .

Study of N–H, O–H, and S–H bond dissociation enthalpies and ionization potentials of substituted anilines, phenols, and thiophenols

Vladimír Lukes, E. Klein, Z. Cibulková, 2006 .

Homolytic N–H bond cleavage in anilines: Energetics and substituent effect

Vladimír Lukes, E. Klein, M. Ilcin, 2013 .

The structural analysis and modelling of ring substituent effect for the ortho-derivatives of 1-hydroxynaphthalene-2-carboxanilides and 2-hydroxynaphthalene-1-carboxanilides

Vladimír Lukes, E. Klein, M. Michalík, 2017 .

Electronic structure and spectroscopic properties of (2S,3S)-2,3-diphenyl-5,6-diheteroaryl-2,3-dihydropyrazines and their model oligomers

J. Krajcovic, D. Végh, M. Weiter, 2015 .

Vibronic energy relaxation approach highlighting deactivation pathways in carotenoids.

J. Hauer, E. Riedle, V. Balevičius, 2015, Physical chemistry chemical physics : PCCP.

On the applicability of the molecular dynamics SCC-DFTB treatment on optical spectra simulations for thiophene and phenyl containing oligomers

A. Kelterer, Vladimír Lukes, E. Klein, 2012 .

Multiscale finite element calculations in Python using SfePy

Vladimír Lukes, Eduard Rohan, Robert Cimrman, 2018, Adv. Comput. Math..

A study of the energetics of antioxidant action of p-phenylenediamines

Vladimír Lukes, E. Klein, Z. Cibulková, 2005 .

The experimental and theoretical characterisation of the phenyl-perfluorophenyl π–π and hydrogen bond interactions in the aldimine co-crystal

D. Végh, Vladimír Lukes, P. Rapta, 2006 .

Microstructure based two-scale modelling of soft tissues

Vladimír Lukes, Eduard Rohan, E. Rohan, 2010, Math. Comput. Simul..

Explaining the Temperature Dependence of Spirilloxanthin’s S* Signal by an Inhomogeneous Ground State Model

G. Cerullo, R. Cogdell, D. Viola, 2013, The journal of physical chemistry. A.

Electronic ground state conformers of β-carotene and their role in ultrafast spectroscopy

J. Hauer, H. Kauffmann, F. Milota, 2011 .

The synthesis and examination of spectral properties of some 2,2′-bithienyl derivatives with carbonyl-containing substituents

D. Végh, M. Danko, A. Andicsová, 2013 .

Theoretical investigation of the structure and the electron-vibrational dynamics of 9,9′-spirobifluorene

J. Sperling, H. Kauffmann, F. Milota, 2008 .

Theoretical comparative study of promising semiconducting aromatic molecules and their fluorinated counterparts

Vladimír Lukes, Peter Poliak, M. Michalík, 2020 .

Ultrafast Charge Transfer Visualized by Two-Dimensional Electronic Spectroscopy

T. Mančal, H. Kauffmann, F. Milota, 2013 .

DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of single electron transfer-proton transfer and sequential proton loss electron transfer mechanisms of phenols antioxidant action.

Vladimír Lukes, E. Klein, 2006, The journal of physical chemistry. A.

Thermodynamics of primary antioxidant action of flavonols in polar solvents

Vladimír Lukes, E. Klein, M. Michalík, 2019, Acta Chimica Slovaca.

ON THE ANTIOXIDANT EFFECTIVENESS OF N , N ́ – SUBSTITUTED P-PHENYLENEDIAMINES

Vladimír Lukes, E. Klein, Z. Cibulková, 2004 .

On the electrochemistry and spectroelectrochemistry of small model star-shaped compounds: 1,3,5-triaryl-1-methoxybenzenes and 2,4,6-triaryl-1,3,5-trimethoxybenzenes.

R. Beckert, L. Dunsch, Vladimír Lukes, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical study of the substituent effect on the hydrogen atom transfer mechanism of meta- and para-substituted benzenetellurols

Vladimír Lukes, E. Klein, Peter Poliak, 2016 .

Multiscale Graph-Cut for 3D Segmentation of Compact Objects

Milos Zelezný, Vladimír Lukes, Miroslav Jirík, 2018, IWCIA.

Two-dimensional electronic spectra of an aggregating dye: simultaneous measurement of monomeric and dimeric line-shapes.

T. Mančal, J. Sperling, A. Nemeth, 2009, Physical chemistry chemical physics : PCCP.

Homogenization approach for optimal design of perforated layer in acoustic wave propagation

Eduard Rohan, Vladimír Lukeš, E. Rohan, 2011 .

Homogenized Perforated Interface in Acoustic Wave Propagation – Modeling and Optimization

E. Rohan, Vladimír Lukes, 2011 .

Homogenization of the acoustic transmission through a perforated layer

Vladimír Lukes, Eduard Rohan, E. Rohan, 2010, J. Comput. Appl. Math..

Modelling of acoustic transmission through perforated layer

E. Rohan, Vladimír Lukes, 2007 .

Combined spectroelectrochemical and theoretical study of electron-rich dendritic 2,5-diaminothiophene derivatives: N,N,N',N'-tetrakis-(4-diphenylamino-phenyl)-thiophene-2,5-diamine.

L. Dunsch, Vladimír Lukes, H. Hartmann, 2013, The journal of physical chemistry. A.

The validation of quantum chemical lipophilicity prediction of alcohols

Vladimír Lukes, M. Michalík, 2016 .

Regioregular electrochromic polymers based on thienyl derivatives of fluorescent pyrene monomers: Optical properties, spectroelectrochemistry and quantum chemical study

Tobias Licha, Vladimír Lukeš, Lothar Dunsch, 2014 .

Degradation Mechanisms of 4,7-Dihydroxycoumarin Derivatives in Advanced Oxidation Processes: Experimental and Kinetic DFT Study

D. Bešlo, Z. Marković, J. D. Dimitrić Marković, 2023, International journal of environmental research and public health.

System-Dependent Signatures of Electronic and Vibrational Coherences in Electronic Two-Dimensional Spectra.

T. Mančal, J. Hauer, H. Kauffmann, 2012, The journal of physical chemistry letters.

Optical properties of furanic and thiophenic ethane-1,2-diones

D. Végh, M. Breza, Vladimír Lukes, 2003 .

A joint experimental and theoretical study on the electro-optical properties of 1,6- and 1,7-fluorenyl disubstituted perylene diimide isomers

M. Catellani, F. Galeotti, M. Danko, 2018 .

Spectroscopic behavior of alloxazine-based dyes with extended aromaticity: Theory vs Experiment

J. Krajcovic, M. Weiter, Vladimír Lukes, 2021, Optical Materials.

Two-dimensional electronic spectra of symmetric dimers: Intermolecular coupling and conformational states.

J. Sperling, H. Kauffmann, F. Milota, 2006, The Journal of chemical physics.

Molecular orbital analysis of selected organic p-type and n-type conducting small molecules

Vladimír Lukes, D. Cagardová, 2017 .

Thermochromism of bithiophenes and internal aromatic chain rotation

M. Breza, Vladimír Lukes, 2007 .

On the dependence of optical properties on conformational changes in oligothiophenes I. Electron absorption spectra

Vladimír Lukeš, M. Breza, Vladimír Lukes, 2001 .

Ab initio X(1)0(+) ground state potential curves of Pb···RG dimers (RG = He, Ne, Ar) including spin-orbit effects. Simulation of diffusion coefficients.

V. Sládek, Vladimír Lukes, L. Bučinský, 2014, Physical chemistry chemical physics : PCCP.

Alternative charge stabilisation and a changing reactivity of 1,3,5-triazine based starburst compounds as studied by in situ ESR/UV–vis–NIR spectroelectrochemistry

R. Beckert, L. Dunsch, Vladimír Lukes, 2010 .

Chelates of 3- and 5-hydroxyflavone: Quantum chemical study

Vladimír Lukes, M. Michalík, Monika Biela, 2021 .

Water liquid-vapor equilibrium by molecular dynamics: Alternative equilibrium pressure estimation

Vladimír Lukes, M. Ilcin, M. Michalík, 2016 .

Intermolecular and intramolecular coupling in charged monosubstituted hexapyrrolylbenzenes

D. Végh, Vladimír Lukes, P. Rapta, 2007 .

The synthesis and electron structure of oligothiophenes terminated with (10H-anthracen-9-one) methylene chromophores

D. Végh, R. Šolc, Vladimír Lukes, 2009 .

Density matrix analysis, simulation, and measurements of electronic absorption and fluorescence spectra of spirobifluorenes.

Jaroslaw Sperling, J. Sperling, H. Kauffmann, 2006, The journal of physical chemistry. A.

On the geometry, electrical properties and optical spectra of spirobifluorene type molecules

M. Breza, Vladimír Lukes, 2004 .

On the Relation Between Conformational Changes and Optical Properties in Oligothiophenes, 2. Linear and Nonlinear Optical Properties

M. Breza, Vladimír Lukes, V. Laurinc, 2001 .

Synthesis, theoretical characterisation and spectra of thiophene–fluorene π-conjugated derivatives

D. Végh, Vladimír Lukes, V. Laurinc, 2005 .

Electronic structure and charge-transport properties of symmetric linear condensed bis-benzothiadiazole derivatives

Vladimír Lukes, Peter Poliak, M. Michalík, 2019, Journal of Molecular Structure.

Modeling nonlinear phenomena in deforming fluid-saturated porous media using homogenization and sensitivity analysis concepts

Vladimír Lukes, Eduard Rohan, E. Rohan, 2015, Appl. Math. Comput..

Quantum chemical study of electron structure and charge transport properties of symmetric acenequinones

Vladimír Lukes, Peter Poliak, M. Michalík, 2018, Acta Chimica Slovaca.

Density-functional theoretical study of fluorination effect on the electronic structure and electron drift mobilities of symmetric pentacene derivatives

Vladimír Lukes, Peter Poliak, M. Michalík, 2018, Synthetic Metals.

Theoretical modeling of optical spectra of N(1) and N(10) substituted lumichrome derivatives

J. Krajcovic, M. Weiter, Vladimír Lukes, 2020, Acta Chimica Slovaca.

THEORETICAL STUDY OF PRIMARY ANTIOXIDANT ACTION THERMODYNAMICS

A. Kleinová, Vladimír Lukes, E. Klein, 2017 .

On the energetics of homolytic and heterolytic OH bond cleavage in flavonoids

Vladimír Lukes, E. Klein, J. Rimarčík, 2012 .

Modeling large-deforming fluid-saturated porous media using an Eulerian incremental formulation

Vladimír Lukes, Eduard Rohan, E. Rohan, 2016, Adv. Eng. Softw..

NONLINEAR COMPUTATIONAL HOMOGENIZATION OF PERFUSED POROUS MEDIA USING THE SENSITIVITY ANALYSIS

E. Rohan, Vladimír Lukes, 2013 .

Theoretical study of substituent effects on the geometry and strain enthalpy in [2,2]paracyclophanes

Vladimír Lukes, Peter Poliak, M. Michalík, 2016 .

Theoretical study of 2-phenylpyrrole molecule using various quantum-chemical approaches

A. Kelterer, Vladimír Lukes, E. Klein, 2012 .

Structural changes in 2-diarylthiophene-substituted starburst compounds upon charging: a theoretical and spectroelectrochemical study.

L. Dunsch, R. Šolc, Vladimír Lukes, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

On the toxicity of para-substituted phenols and their quinone metabolites: Quantum chemical study

Vladimír Lukes, E. Klein, Peter Poliak, 2018, Chemical Physics Letters.

Modeling of the contrast-enhanced perfusion test in liver based on the multi-compartment flow in porous media

Vladimír Lukes, Eduard Rohan, Alena Jonásová, 2016, Journal of Mathematical Biology.

On local aromaticity of selected model aza-[n]circulenes (n = 6, 7, 8 and 9): Density functional theoretical study

Vladimír Lukes, Peter Poliak, J. Matúska, 2019, Acta Chimica Slovaca.

Ab initio study of Hg(1S0)⋯H2(1Σg+) van der Waals complex

Vladimír Lukes, S. Biskupic, M. Ilcin, 2008 .

Dependence of optical properties of oligo-para-phenylenes on torsional modes and chain length.

H. Lischka, A. Aquino, H. Kauffmann, 2007, The journal of physical chemistry. B.

Adamantane Substitution Effects on Crystallization and Electrooptical Properties of Epindolidione and Quinacridone Dyes

J. Krajcovic, A. Kovalenko, M. Weiter, 2021, ChemPhotoChem.

The radical scavenging ability of phenylenediamine species: The role of electron and proton transfer processes in their oxidative transformation

Vladimír Lukes, H. Hartmann, M. Michalík, 2023, Journal of Molecular Liquids.

On the Potential Role of the (Pseudo-) Jahn–Teller Effect in the Membrane Transport Processes: Enniatin B and Beauvericin

M. Breza, Vladimír Lukes, Dagmar Štellerová, 2023, Molecules.