Search Results - "Ksenafontov, Denis N."

The structure and conformations of piracetam (2-oxo-1-pyrrolidineacetamide): Gas-phase electron diffraction and quantum chemical calculations by Ksenafontov, Denis N., Moiseeva, Natalia F., Khristenko, Lyudmila V., Karasev, Nikolai M., Shishkov, Igor F., Vilkov, Lev V.

“…The geometric structure of piracetam was studied by quantum chemical calculations (DFT and ab initio), gas electron diffraction (GED), and FTIR spectroscopy…”
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Accuracy of semiexperimental equilibrium structures: Sulfine as an example by Demaison, Jean, Vogt, Natalja, Ksenafontov, Denis N.

“…The Born-Oppenheimer ab initio equilibrium structure of sulfine, CH2SO, was computed at the CCSD(T) level of theory using basis sets up to quintuple zeta…”
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Molecular structure of 5-fluorouracil from gas-phase electron diffraction data and quantum-chemical calculations by Vogt, Natalja, Ksenafontov, Denis N., Savelev, Denis, Rykov, Anatoliy N.

“…[Display omitted] The accurate equilibrium molecular structure of a canonical tautomer of 5-fluorouracil was determined by electron diffraction taking into…”
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A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of thymine from microwave rotational constants and coupled-cluster computations by Vogt, Natalja, Demaison, Jean, Ksenafontov, Denis N., Rudolph, Heinz Dieter

“…[Display omitted] •Determination of equilibrium structure of thymine from MW rotational constants.•Computation of rovibrational corrections from cubic…”
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Benchmark study of molecules with large-amplitude ring-twisting motion: accurate equilibrium structure of succinic anhydride from gas electron diffraction data and coupled-cluster computations by Vogt, Natalja, Altova, Ekaterina P., Ksenafontov, Denis N., Rykov, Anatolii N.

“…The gas electron diffraction (GED) study of succinic anhydride (dihydro-2,5-furandione) is used as a benchmark example for the reliable determination of the…”
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Molecular structure of carphedon as studied by gas electron diffraction and quantum chemical calculations by Ksenafontov, Denis N., Moiseeva, Natalia F., Rykov, Anatoliy N., Shishkov, Igor F., Oberhammer, Heinz

“…The gas-phase structure and conformational properties of carphedon (C 12 H 14 N 2 O 2 , phenylpiracetam, 2- oxo -4-phenyl-1-pyrrolidineacetamide) have been…”
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