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Tautomeric equilibria in relation to pi-electron delocalization
Tautomerism, a particular case of isomerism, plays an important role in modern organic
chemistry, biochemistry, medicinal chemistry, pharmacology, molecular biology, and life …
chemistry, biochemistry, medicinal chemistry, pharmacology, molecular biology, and life …
GLYCAM06: a generalizable biomolecular force field. Carbohydrates
A new derivation of the GLYCAM06 force field, which removes its previous specificity for
carbohydrates, and its dependency on the AMBER force field and parameters, is presented …
carbohydrates, and its dependency on the AMBER force field and parameters, is presented …
“Amide resonance” correlates with a breadth of C− N rotation barriers
CR Kemnitz, MJ Loewen - Journal of the American Chemical …, 2007 - ACS Publications
Complete basis set calculations (CBS-QB3) were used to compute the CN rotation barriers
for acetamide and eight related compounds, including acetamide enolate and O-protonated …
for acetamide and eight related compounds, including acetamide enolate and O-protonated …
Systematic quantum chemical study of DNA‐base tautomers
The relative energies of the energetically low‐lying tautomers of pyridone, cytosine, uracil,
thymine, guanine, and iso‐cytosine are studied by a variety of different quantum chemical …
thymine, guanine, and iso‐cytosine are studied by a variety of different quantum chemical …
Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond
The water-promoted hydrolysis of a highly twisted amide is studied using density functional
theory in conjunction with a continuum dielectric method to introduce bulk solvent effects …
theory in conjunction with a continuum dielectric method to introduce bulk solvent effects …
[کتاب][B] Equilibrium molecular structures: from spectroscopy to quantum chemistry
J Demaison, JE Boggs, AG Császár - 2016 - books.google.com
Balancing quantum theory with practical experiments, this book focuses on the theory
involved in determining and converting measured and computed data sets into accurate and …
involved in determining and converting measured and computed data sets into accurate and …
The realization of sub-nanosecond pump and probe experiments at the ESRF
We present beamline ID09B that is designed for pump and probe experiments to 50 ps time-
resolution. The beamline has been refurbished with a narrow-bandwidth undulator for Laue …
resolution. The beamline has been refurbished with a narrow-bandwidth undulator for Laue …
Relative stabilities of three low-energy tautomers of cytosine: a coupled cluster electron correlation study
High-level quantum chemical calculations have been carried out in an effort to reinvestigate
the relative stabilities of the three lowest-lying tautomers of cytosine. Geometries were …
the relative stabilities of the three lowest-lying tautomers of cytosine. Geometries were …
Geometrical optimization for strictly localized structures
Recently we proposed the block localized wavefunction (BLW) approach which takes the
advantages of valence bond theory and molecular orbital theory and defines the …
advantages of valence bond theory and molecular orbital theory and defines the …
Resonance structures of the amide bond: The advantages of planarity
Delocalization indexes based on magnitudes derived from electron‐pair densities are
demonstrated to be useful indicators of electron resonance in amides. These indexes, based …
demonstrated to be useful indicators of electron resonance in amides. These indexes, based …