Search Results - "Ryzhova, Oxana N"

Revision of standard molar enthalpies of formation of glycine and l-alanine in the gaseous phase on the basis of theoretical calculations by Dorofeeva, Olga V., Ryzhova, Oxana N.

“…The standard molar enthalpies of formation of urea, glycine, and l-alanine in the gaseous phase at 298.15 K were calculated by the high-level Gaussian-3X…”
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Enthalpy of Formation and O–H Bond Dissociation Enthalpy of Phenol: Inconsistency between Theory and Experiment by Dorofeeva, Olga V, Ryzhova, Oxana N

“…Gas-phase O–H homolytic bond dissociation enthalpy in phenol, DH 298 °(C6H5O–H), is still disputed, despite a large number of experimental and computational…”
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Gas-Phase Enthalpies of Formation and Enthalpies of Sublimation of Amino Acids Based on Isodesmic Reaction Calculations by Dorofeeva, Olga V, Ryzhova, Oxana N

“…Accurate gas-phase enthalpies of formation (Δf H 298 °) of 20 common α-amino acids, seven uncommon amino acids, and three small peptides were calculated by…”
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Accurate estimation of enthalpies of formation for C-, H-, O-, and N-containing compounds using DLPNO-CCSD(T1)/CBS method by Dorofeeva, Olga V., Ryzhova, Oxana N.

“…The DLPNO-CCSD(T 1 )/CBS and G4 methods combined with isogyric, isodesmic, and homodesmotic working reactions were applied to calculate gas-phase enthalpies of…”
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Accurate Prediction of Enthalpies of Formation of Organic Azides by Combining G4 Theory Calculations with an Isodesmic Reaction Scheme by Dorofeeva, Olga V, Ryzhova, Oxana N, Suntsova, Marina A

“…Accurate gas-phase enthalpies of formation (Δf H 298 °) of 29 azides are recommended by combining G4 theory calculations with an isodesmic reaction approach…”
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Enthalpies of Formation of Hydrazine and Its Derivatives by Dorofeeva, Olga V, Ryzhova, Oxana N, Suchkova, Taisiya A

“…Enthalpies of formation, Δf H 298 °, in both the gas and condensed phase, and enthalpies of sublimation or vaporization have been estimated for hydrazine,…”
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Enthalpies of formation of diamantanes in the gas and crystalline phase: comparison of theory and experiment by Dorofeeva, Olga V., Ryzhova, Oxana N.

“…Gas-phase enthalpies of formation of diamantane and some of its derivatives were calculated from isodesmic reactions using adamantane as reference species. The…”
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Enthalpies of formation of β-alanine, sarcosine, and 4-aminobutanoic acid from quantum chemical calculations by Dorofeeva, Olga V., Ryzhova, Oxana N.

“…The standard molar enthalpies of formation of β-alanine, sarcosine, and 4-aminobutanoic acid in the gaseous phase at T = 298.15 K were calculated by the…”
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Thermochemistry of Furan and Its Derivatives: A High-Level Ab Initio Study by Dorofeeva, Olga V., Ryzhova, Oxana N., Druzhinina, Anna I.

“…The standard molar enthalpies of formation in the gas phase at T = 298.15 K for 43 furan derivatives were calculated using the DLPNO–CCSD­(T1)/CBS method in…”
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Enthalpy of formation of guanidine and its amino and nitro derivatives by Dorofeeva, Olga V., Ryzhova, Oxana N., Sinditskii, Valery P.

“…The gas-phase enthalpies of formation ( Δ f H 298 ∘ ) of guanidine and its 10 amino and nitro derivatives were calculated using the isodesmic reaction method…”
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Assessment of Gaussian-4 theory for the computation of enthalpies of formation of large organic molecules by Dorofeeva, Olga V., Kolesnikova, Inna N., Marochkin, Ilya I., Ryzhova, Oxana N.

“…Gas-phase enthalpies of formation of 122 relatively large organic molecules with up to 15 non-hydrogen atoms have been calculated at the Gaussian-4 (G4) level…”
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Test of Computational Approaches for Gold-Thiolate Clusters Calculation using Lomonosov Supercomputer

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Enthalpies of formation of β-alanine, sarcosine, and 4-aminobutanoic acid from quantum chemical calculations by DOROFEEVA, Olga V, RYZHOVA, Oxana N

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Computational study of the thermodynamic properties of organophosphorus(V) compounds by Dorofeeva, Olga V., Ryzhova, Oxana N., Zverev, Vasilii G.

“…Structures, internal rotation, and ideal gas thermodynamic properties of 40 organophosphorus(V) compounds are determined by ab initio and density functional…”
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