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BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations

The journal of physical chemistry letters, 2022-05, Vol.13 (17), p.3812-3818

2022

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

Journal of physical chemistry. C, 2019-09, Vol.123 (37), p.22752-22766

2019

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Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids

Antioxidants, 2022-05, Vol.11 (6), p.1096

2022

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B3LYP Study of 3-hydroxynaphthalene-2-carboxanilide para-derivatives

Acta chimica Slovenica, 2018-03, Vol.65 (1), p.23-33

2018

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From phenols to quinones: Thermodynamics of radical scavenging activity of para-substituted phenols

Phytochemistry (Oxford), 2019-10, Vol.166, p.112077-112077, Article 112077

2019

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Development of a Hybrid Neural Network/Molecular Mechanics Approach for Metalloprotein Simulations

Biophysical journal, 2021-02, Vol.120 (3), p.195a-195a

2021

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

Chemical physics letters, 2018-10, Vol.709, p.71-76

2018

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Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of N‐methyl‐dopa and N‐methyl‐tyrosine

Journal of molecular recognition, 2024-03, Vol.37 (2), p.e3068-n/a

2024

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The ab initio study of halogen and hydrogen σN-bonded para-substituted pyridine⋯(X2/XY/HX) complexes

Chemical physics letters, 2015-01, Vol.619, p.7-13

2015

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

Synthetic metals, 2018-06, Vol.240, p.67-76

2018

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UDP-N-acetyl-α-D-galactosamine:polypeptide N-acetylgalactosaminyltransferase from the snail Biomphalaria glabrata – structural reflections

Glycoconjugate journal, 2020-02, Vol.37 (1), p.15-25

2020

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The DFT calculations of pKa values of the cationic acids of aniline and pyridine derivatives in common solvents

Acta Chimica Slovaca, 2014-04, Vol.7 (1), p.25

Poliak, Peter

2014

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

Synthetic metals, 2020-02, Vol.260, p.116263, Article 116263

2020

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

Journal of molecular structure, 2019-01, Vol.1175, p.297-306

2019

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Thermodynamic study of vitamin B6 antioxidant potential

Computational and theoretical chemistry, 2016-02, Vol.1077, p.32-38

2016

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

Dyes and pigments, 2016-09, Vol.132, p.79-93

2016

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Local aromaticity of linear cata-benzocoronenes and acenes: density functional study

Acta Chimica Slovaca, 2018-04, Vol.11 (1), p.31

2018

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Substitution and torsional effects on the energetics of homolytic N–H bond cleavage in diphenylamines

Polymer degradation and stability, 2015-04, Vol.114, p.37-44

2015

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

Computational and theoretical chemistry, 2016-03, Vol.1079, p.64-69

2016

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ON THE THERMODYNAMICS OF ANTIOXIDANT ACTION OF NATURALLY OCCURRING HYDROXYDERIVATIVES OF CIS-CINNAMIC ACID

Journal of the Serbian Society for Computational Mechanics, 2020-01 (Special), p.26-36

2020

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View of Electronic Participation and its Application in the Present Conditions of Democracy

Studia commercialia Bratislavensia, 2016-06, Vol.9 (33), p.58

2016

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Theoretical and experimental study of model oligothiophenes containing 1-methylene-2-(perfluorophenyl)hydrazine terminal unit

Synthetic metals, 2016-09, Vol.219, p.83-92

2016

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Quantum-chemical study of molecular structure and relative stability of trans and cis isomers of model anilide derivatives

Acta Chimica Slovaca, 2017-10, Vol.10 (2), p.144

2017

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

Acta Chimica Slovaca, 2019-04, Vol.12 (1), p.70-81

2019

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Quantum-chemical study of C-- H bond dissociation enthalpies of various small non-aromatic organic molecules

Acta Chimica Slovaca, 2013-04, Vol.6 (1), p.64

2013

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BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations

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

Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids

B3LYP Study of 3-hydroxynaphthalene-2-carboxanilide para-derivatives

From phenols to quinones: Thermodynamics of radical scavenging activity of para-substituted phenols

Development of a Hybrid Neural Network/Molecular Mechanics Approach for Metalloprotein Simulations

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

Understanding the riddle of amine oxidase flavoenzyme reactivity on the stereoisomers of N‐methyl‐dopa and N‐methyl‐tyrosine

The ab initio study of halogen and hydrogen σN-bonded para-substituted pyridine⋯(X2/XY/HX) complexes

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

UDP-N-acetyl-α-D-galactosamine:polypeptide N-acetylgalactosaminyltransferase from the snail Biomphalaria glabrata – structural reflections

The DFT calculations of pKa values of the cationic acids of aniline and pyridine derivatives in common solvents

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

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

Thermodynamic study of vitamin B6 antioxidant potential

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

Local aromaticity of linear cata-benzocoronenes and acenes: density functional study

Substitution and torsional effects on the energetics of homolytic N–H bond cleavage in diphenylamines

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

ON THE THERMODYNAMICS OF ANTIOXIDANT ACTION OF NATURALLY OCCURRING HYDROXYDERIVATIVES OF CIS-CINNAMIC ACID

View of Electronic Participation and its Application in the Present Conditions of Democracy

Theoretical and experimental study of model oligothiophenes containing 1-methylene-2-(perfluorophenyl)hydrazine terminal unit

Quantum-chemical study of molecular structure and relative stability of trans and cis isomers of model anilide derivatives

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

Quantum-chemical study of C-- H bond dissociation enthalpies of various small non-aromatic organic molecules

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