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Quantum chemical calculations of NMR parameters of Co and Au complexes with nitrogen heterocycles
NMR parameters of Co and Au complexes with nitrogen heterocycles were calculated.
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- D
Rok uplatnění
D - Stať ve sborníku
Substituted purines: Experimental and theoretical study of NMR parameters
NMR parameters for 6-substituted regioisomers of purine were determined both experimentally and theoretically.
CF - Fyzikální chemie a teoretická chemie
- 2006 •
- O
Rok uplatnění
O - Ostatní výsledky
NMR Studies of Purines
The experimental NMR methods and theoretical calculations of NMR parameters for hydrogen, carbon and nitrogen NMR signal detection and assignment, followed by a detailed discussion of the influence of puri...
CC - Organická chemie
- 2014 •
- C •
- Link
Rok uplatnění
C - Kapitola v odborné knize
Výsledek na webu
The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA
is computationally convenient when one pre-calculated structural dependence of an NMR parameterA method for averaging of NMR parameters by molecular dynamics (MD) has been phosphates. The method employs a...
Biophysics
- 2022 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA
is computationally convenient when one pre-calculated structural dependence of an NMR parameterA method for averaging of NMR parameters by molecular dynamics (MD) has been phosphates. The method employs a...
Physical chemistry
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The P-31 NMR shift in DNA
A method for averaging of NMR parameters by molecular dynamics (MD) has been)) in DNA phosphates. The method employs adiabatic dependence of an NMR parameter on selected geometric parameter(s) that is weig...
Physical chemistry
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Toward calculations of the 129Xe chemical shift in Xe@C60 at experimental conditions: Relativity, correlation, and dynamics
Study deals with calculations of NMR parameters including the experimental conditions, following the influence of temperature, dynamics, and solvent on 129Xe NMR in Xe@C60....
CF - Fyzikální chemie a teoretická chemie
- 2008 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
The benchmark of 31P NMR parameters in phosphate: a case study on structurally constrained and flexible phosphate
calculations and NMR measurements in diethylphosphate (DEP) and 5,5-dimethyl-2-hydroxy-1,3,2-dioxaphosphinane 2-oxide (cDEP). The NMR parameters were calculated employing). The effect of molecular dynamic...
Physical chemistry
- 2018 •
- O •
- Link
Rok uplatnění
O - Ostatní výsledky
Výsledek na webu
The benchmark of P-31 NMR parameters in phosphate: a case study on structurally constrained and flexible phosphate
calculations and NMR measurements in diethylphosphate (DEP) and 5,5-dimethyl-2-hydroxy-1,3,2-dioxaphosphinane 2-oxide (cDEP). The NMR parameters were calculated employing). The effect of molecular dynamic...
Physical chemistry
- 2017 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Purine derivatives: Substituent effects as monitored by NMR
NMR parameters were determined for series of purine derivatives. Emphasis was put onto changes in chemical shifts and coupling constants induced by substitution. Solution as well as solid state NMR measurements were perform...
CC - Organická chemie
- 2007 •
- O
Rok uplatnění
O - Ostatní výsledky
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