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Machine learning estimation of reaction energy barriers

Computational and theoretical chemistry, 2023-11, Vol.1229, p.114332, Article 114332

2023

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Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties

Computational and theoretical chemistry, 2023-07, Vol.1225, p.114162, Article 114162

2023

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Predicted Reversal in N-Methylazepine/N-Methyl-7-azanorcaradiene Equilibrium Upon Formation of Their N-Oxides

Molecules (Basel, Switzerland), 2020-10, Vol.25 (20), p.4767

2020

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Photochemical Valence Isomerization to High Energy Products—Bicyclobutanes and Oxabicyclobutanes

Photochemistry and photobiology, 2021-11, Vol.97 (6), p.1353-1364

2021

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Reactivity of Ala-Gly dipeptide with β-turn secondary structure

Chemical physics letters, 2018-01, Vol.692, p.402-406

2018

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Sugars in space: a quantum chemical study on the barrierless formation of dihydroxyacetone in the interstellar medium

Canadian journal of chemistry, 2021-03, Vol.99 (3), p.326-329

2021

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Strained Small Nitrogen Heterocycles‐Azabicyclobutanes and Azirines

ChemistrySelect (Weinheim), 2023-07, Vol.8 (26), p.n/a

2023

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Ketene and Ammonia Forming Acetamide in the Interstellar Medium

Journal of undergraduate life sciences, 2020-12, Vol.14 (1)

2020

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Quantum Chemical Study of the Formation of Urea in Interstellar Medium

Journal of undergraduate life sciences, 2020-12, Vol.14 (1)

2020

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Ortho-Methoxy Group as a Mild Inhibitor of the Reactions Between Carboxylic Acid and Phenols

Croatica Chemica Acta, 2017-12, Vol.90 (3), p.443

2017

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Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate

Reaction kinetics, mechanisms and catalysis, 2018-06, Vol.124 (1), p.1-14

2018

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An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides

Canadian journal of chemistry, 2018-01, Vol.96 (1), p.58-71

2018

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Fourier type potential energy function for conformational change of selected organic functional groups

Chemical physics letters, 2014-04, Vol.599, p.169-174

2014

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Understanding the Origins of Life - the Constituents of Interstellar Medium as the Source of Life's Building Blocks

Biophysical journal, 2020-02, Vol.118 (3), p.339a-340a

2020

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The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

New journal of chemistry, 2023-08, Vol.47 (34), p.1696-1617

2023

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Correction: The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

New journal of chemistry, 2023-09, Vol.47 (36), p.17194-17194

2023

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Fine-tuning the catalytic activity by applying nitrogen-doped carbon nanotubes as catalyst supports for the hydrogenation of olefins

Reaction kinetics, mechanisms and catalysis, 2020-02, Vol.129 (1), p.95-106

2020

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A prelude to building mathematical models for polypeptide folding: analysis on the conformational potential energy hypersurface cross-sections of N -acetyl-glycyl-glycine- N ′-methylamide

Canadian journal of chemistry, 2018-10, Vol.96 (10), p.912-921

2018

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Oxidatively-mediated in silico epimerization of a highly amyloidogenic segment in the human calcitonin hormone (hCT15-19)

Computational biology and chemistry, 2019-06, Vol.80, p.259-269

2019

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Dimension reduction in conformational analysis: a two-rotor mathematical model of amino acid diamide conformational potential energy surface

Canadian journal of chemistry, 2017-08, Vol.95 (8), p.830-836

2017

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Formation of acetamide in interstellar medium

Molecular Astrophysics, 2018-11, Vol.13, p.1-5

2018

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Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin

Chemical physics letters, 2015-04, Vol.626, p.29-38

2015

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Big data reduction by fitting mathematical functions

Chemical physics letters, 2015-04, Vol.625, p.91-97

2015

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Analytical Functional Representation of Quantum Chemical Potential Energy Curves and Surfaces

Rágyanszki, Anita

2015

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Computational Study of the Reactions of Interstellar Molecules: CH2 Reacting with HCNO and HNCO

SSRN Electronic Journal, 2023

2023

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Machine learning estimation of reaction energy barriers

Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties

Predicted Reversal in N-Methylazepine/N-Methyl-7-azanorcaradiene Equilibrium Upon Formation of Their N-Oxides

Photochemical Valence Isomerization to High Energy Products—Bicyclobutanes and Oxabicyclobutanes

Reactivity of Ala-Gly dipeptide with β-turn secondary structure

Sugars in space: a quantum chemical study on the barrierless formation of dihydroxyacetone in the interstellar medium

Strained Small Nitrogen Heterocycles‐Azabicyclobutanes and Azirines

Ketene and Ammonia Forming Acetamide in the Interstellar Medium

Quantum Chemical Study of the Formation of Urea in Interstellar Medium

Ortho-Methoxy Group as a Mild Inhibitor of the Reactions Between Carboxylic Acid and Phenols

Industrial application of molecular computations on the dimerization of methylene diphenyl diisocyanate

An improved two-rotor function for conformational potential energy surfaces of 20 amino acid diamides

Fourier type potential energy function for conformational change of selected organic functional groups

Understanding the Origins of Life - the Constituents of Interstellar Medium as the Source of Life's Building Blocks

The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

Correction: The kinetics of uncatalyzed and catalyzed urethane forming reactions of aliphatic diisocyanates with butan-1-ol

Fine-tuning the catalytic activity by applying nitrogen-doped carbon nanotubes as catalyst supports for the hydrogenation of olefins

A prelude to building mathematical models for polypeptide folding: analysis on the conformational potential energy hypersurface cross-sections of N -acetyl-glycyl-glycine- N ′-methylamide

Oxidatively-mediated in silico epimerization of a highly amyloidogenic segment in the human calcitonin hormone (hCT15-19)

Dimension reduction in conformational analysis: a two-rotor mathematical model of amino acid diamide conformational potential energy surface

Formation of acetamide in interstellar medium

Conformation change of opiorphin derivates. A theoretical study of the radical initiated epimerization of opiorphin

Big data reduction by fitting mathematical functions

Analytical Functional Representation of Quantum Chemical Potential Energy Curves and Surfaces

Computational Study of the Reactions of Interstellar Molecules: CH2 Reacting with HCNO and HNCO

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