List of works - Artem Masunov

A Disilapentalene and a Stable Diradical from the Reaction of a Dilithiosilole with a Dichlorocyclopropene ⬇️

scientific article published on May 14, 2003

Alternative packing modes leading to amyloid polymorphism in five fragments studied with molecular dynamics

scientific article published on 23 October 2011

Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability

scientific article published on 01 July 2008

Aqueous medium induced optical transitions in cerium oxide nanoparticles

scientific article published in March 2015

Are density functional theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation?

scientific article published on 20 November 2009

Atomistic mechanism of polyphenol amyloid aggregation inhibitors: molecular dynamics study of Curcumin, Exifone, and Myricetin interaction with the segment of tau peptide oligomer

scientific article published on 09 September 2014

Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN

scientific article published on 21 December 2010

Catalytic Effect of Carbon Dioxide on Reaction OH + CO → H + CO2 in Supercritical Environment: Master Equation Study

scientific article published on 31 July 2018

Chemical Reaction CO+OH(•) → CO2+H(•) Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces.

scientific article published on 28 June 2016

Contributions to the binding free energy of ligands to avidin and streptavidin.

scientific article

Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models

scientific article published on 15 June 2011

DFT-based methods in the design of two-photon operated molecular switches

scientific article published on 01 June 2009

Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles

scientific article published on 02 March 2010

Density functional theory study of small nickel clusters

scientific article published on 20 May 2011

Design and electronic structure of new styryl dye bases: steady-state and time-resolved spectroscopic studies.

scientific article published on 11 June 2014

Distance and exposure dependent effective dielectric function

scientific article published on 01 August 2002

Dopant-mediated oxygen vacancy tuning in ceria nanoparticles

scientific article published on 03 February 2009

Efficient photochromic transformation of a new fluorenyl diarylethene: one- and two-photon absorption spectroscopy.

scientific article

Electronic Nature of Neutral and Charged Two-Photon Absorbing Squaraines for Fluorescence Bioimaging Application

scientific article published on 04 September 2019

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea.

scientific article published in June 2017

Fluorene-based metal-ion sensing probe with high sensitivity to Zn2+ and efficient two-photon absorption

scientific article

Fluorescence emission of disperse Red 1 in solution at room temperature.

scientific article

Full length amylin oligomer aggregation: insights from molecular dynamics simulations and implications for design of aggregation inhibitors.

scientific article

Linear and nonlinear optical characterizations of a monomeric symmetric squaraine-based dye in solution.

scientific article published in June 2009

Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited

scientific article published on 09 June 2011

Molecular Dynamics Study of Combustion Reactions in Supercritical Environment. Part 3: Boxed MD Study of CH3 + HO2 → CH3O + OH Reaction Kinetics.

scientific article published on 5 March 2018

Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO + OH → CO2 + H Reaction Kinetics.

scientific article published on 23 January 2018

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O2 ⇌ HO + O and H + O2 ⇌ HO2

scientific article published on 10 December 2019

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C2H6 ⇌ CH3 + CH3

scientific article published on 22 May 2019

Molecular dynamic simulation of wild type and mutants of the polymorphic amyloid NNQNTF segments of elk prion: structural stability and thermodynamic of association

scientific article published on 07 March 2011

Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination

scientific article published on 10 January 2019

Natural polyphenols as inhibitors of amyloid aggregation. Molecular dynamics study of GNNQQNY heptapeptide decamer.

scientific article published on 18 March 2010

Near-field enhancement of infrared intensities for f-f transitions in Er3+ ions close to the surface of silicon nanoparticles

scientific article published on 20 May 2010

Phosphate ester hydrolysis of biologically relevant molecules by cerium oxide nanoparticles.

scientific article published on 27 May 2010

Potential Energy Surfaces for the Reactions of HO2 Radical with CH2O and HO2 in CO2 Environment

scientific article published on 23 August 2016

Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

scientific article published on 01 December 2008

Potentials of mean force between ionizable amino acid side chains in water

scientific article published on 01 February 2003

Protonated nanoparticle surface governing ligand tethering and cellular targeting.

scientific article published on May 2009

Quantum Chemical Study of CH3 + O2 Combustion Reaction System: Catalytic Effects of Additional CO2 Molecule.

scientific article published on 19 July 2017

Quantum Chemical Study of Supercritical Carbon Dioxide Effects on Combustion Kinetics.

scientific article

Quantum chemical study of the initial step of ozone addition to the double bond of ethylene

scientific article published on 10 October 2012

Quantum chemistry of quantum dots: effects of ligands and oxidation

scientific article published in July 2009

Report on the sixth blind test of organic crystal structure prediction methods

scientific article

Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study

scientific article published on 01 August 2005

Shock Tube/Laser Absorption and Kinetic Modeling Study of Triethyl Phosphate Combustion.

scientific article published on 27 March 2018

Stabilizing g-States in Centrosymmetric Tetrapyrroles: Two-Photon-Absorbing Porphyrins with Bright Phosphorescence.

scientific article

Structural characterization combined with the first principles simulations of barium/strontium cobaltite/ferrite as promising material for solid oxide fuel cells cathodes and high-temperature oxygen permeation membranes

scientific article published on 01 July 2009

Supramolecular step in design of nonlinear optical materials: Effect of π...π stacking aggregation on hyperpolarizability

scientific article published on 01 September 2013

Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field

scientific article published on 18 June 2015

Theoretical Calculation of Reaction Rates and Combustion Kinetic Modeling Study of Triethyl Phosphate (TEP)

scientific article published on 22 April 2019

Theoretical study of photochromic compounds. 1. Bond length alternation and absorption spectra for the open and closed forms of 29 diarylethene derivatives.

scientific article published on July 2009

Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores.

scientific article published in June 2005

Thermally controlled preferential molecular aggregation state in a thiacarbocyanine dye.

scientific article published on October 2010

Three-Photon Spectroscopy of Porphyrins

scientific article published on 18 December 2020

Tuning hydrated nanoceria surfaces: experimental/theoretical investigations of ion exchange and implications in organic and inorganic interactions.

scientific article

Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of π-Extension and Peripheral Substitution

scientific article published on 23 November 2016

Two-Photon Absorption Spectrum of a Single Crystal Cyanine-like Dye.

scientific article published on 23 April 2012

Two-photon excitation of substituted enediynes.

scientific article published on January 2006

Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants.

scientific article

Weak antiferromagnetic coupling in molecular ring is predicted correctly by density functional theory plus Hubbard U.

scientific article published in June 2010

List of works by Artem Masunov

A Disilapentalene and a Stable Diradical from the Reaction of a Dilithiosilole with a Dichlorocyclopropene ⬇️

Alternative packing modes leading to amyloid polymorphism in five fragments studied with molecular dynamics

Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability

Aqueous medium induced optical transitions in cerium oxide nanoparticles

Are density functional theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation?

Atomistic mechanism of polyphenol amyloid aggregation inhibitors: molecular dynamics study of Curcumin, Exifone, and Myricetin interaction with the segment of tau peptide oligomer

Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN

Catalytic Effect of Carbon Dioxide on Reaction OH + CO → H + CO2 in Supercritical Environment: Master Equation Study

Chemical Reaction CO+OH(•) → CO2+H(•) Autocatalyzed by Carbon Dioxide: Quantum Chemical Study of the Potential Energy Surfaces.

Contributions to the binding free energy of ligands to avidin and streptavidin.

Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models

DFT-based methods in the design of two-photon operated molecular switches

Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles

Density functional theory study of small nickel clusters

Design and electronic structure of new styryl dye bases: steady-state and time-resolved spectroscopic studies.

Distance and exposure dependent effective dielectric function

Dopant-mediated oxygen vacancy tuning in ceria nanoparticles

Efficient photochromic transformation of a new fluorenyl diarylethene: one- and two-photon absorption spectroscopy.

Electronic Nature of Neutral and Charged Two-Photon Absorbing Squaraines for Fluorescence Bioimaging Application

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea.

Fluorene-based metal-ion sensing probe with high sensitivity to Zn2+ and efficient two-photon absorption

Fluorescence emission of disperse Red 1 in solution at room temperature.

Full length amylin oligomer aggregation: insights from molecular dynamics simulations and implications for design of aggregation inhibitors.

Linear and nonlinear optical characterizations of a monomeric symmetric squaraine-based dye in solution.

Mechanism of Nitric Oxide Oxidation Reaction (2NO + O2 → 2NO2) Revisited

Molecular Dynamics Study of Combustion Reactions in Supercritical Environment. Part 3: Boxed MD Study of CH3 + HO2 → CH3O + OH Reaction Kinetics.

Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 2: Boxed MD Study of CO + OH → CO2 + H Reaction Kinetics.

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O2 ⇌ HO + O and H + O2 ⇌ HO2

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C2H6 ⇌ CH3 + CH3

Molecular dynamic simulation of wild type and mutants of the polymorphic amyloid NNQNTF segments of elk prion: structural stability and thermodynamic of association

Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination

Natural polyphenols as inhibitors of amyloid aggregation. Molecular dynamics study of GNNQQNY heptapeptide decamer.

Near-field enhancement of infrared intensities for f-f transitions in Er3+ ions close to the surface of silicon nanoparticles

Phosphate ester hydrolysis of biologically relevant molecules by cerium oxide nanoparticles.

Potential Energy Surfaces for the Reactions of HO2 Radical with CH2O and HO2 in CO2 Environment

Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

Potentials of mean force between ionizable amino acid side chains in water

Protonated nanoparticle surface governing ligand tethering and cellular targeting.

Quantum Chemical Study of CH3 + O2 Combustion Reaction System: Catalytic Effects of Additional CO2 Molecule.

Quantum Chemical Study of Supercritical Carbon Dioxide Effects on Combustion Kinetics.

Quantum chemical study of the initial step of ozone addition to the double bond of ethylene

Quantum chemistry of quantum dots: effects of ligands and oxidation

Report on the sixth blind test of organic crystal structure prediction methods

Role of donor-acceptor strengths and separation on the two-photon absorption response of cytotoxic dyes: a TD-DFT study

Shock Tube/Laser Absorption and Kinetic Modeling Study of Triethyl Phosphate Combustion.

Stabilizing g-States in Centrosymmetric Tetrapyrroles: Two-Photon-Absorbing Porphyrins with Bright Phosphorescence.

Structural characterization combined with the first principles simulations of barium/strontium cobaltite/ferrite as promising material for solid oxide fuel cells cathodes and high-temperature oxygen permeation membranes

Supramolecular step in design of nonlinear optical materials: Effect of π...π stacking aggregation on hyperpolarizability

Symmetry-Breaking in Cationic Polymethine Dyes: Part 2. Shape of Electronic Absorption Bands Explained by the Thermal Fluctuations of the Solvent Reaction Field

Theoretical Calculation of Reaction Rates and Combustion Kinetic Modeling Study of Triethyl Phosphate (TEP)

Theoretical study of photochromic compounds. 1. Bond length alternation and absorption spectra for the open and closed forms of 29 diarylethene derivatives.

Theoretical study of the effects of solvent environment on photophysical properties and electronic structure of paracyclophane chromophores.

Thermally controlled preferential molecular aggregation state in a thiacarbocyanine dye.

Three-Photon Spectroscopy of Porphyrins

Tuning hydrated nanoceria surfaces: experimental/theoretical investigations of ion exchange and implications in organic and inorganic interactions.

Two-Photon Absorbing Phosphorescent Metalloporphyrins: Effects of π-Extension and Peripheral Substitution

Two-Photon Absorption Spectrum of a Single Crystal Cyanine-like Dye.

Two-photon excitation of substituted enediynes.

Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants.

Weak antiferromagnetic coupling in molecular ring is predicted correctly by density functional theory plus Hubbard U.