International Journal of Quantum Chemistry · 1979 · 14 citations · 22 references
Supermolecule ApproximationEngineeringTheoretical Conformational AnalysisBiochemistryNatural SciencesConformational StudyHydration Shell ModelSolution (Chemistry)Mathematical ChemistryComputational ChemistryMolecular SimulationChemistryMolecular ChemistryMolecular ModelingComputational BiochemistryBiophysicsConformational Structure
Abstract The conformational structure of some biologically important compounds (formamide, 1‐methyl‐1,4‐dihydronicotinamide, and chlorocholine) was examined using quantum‐chemical methods. For each of the systems studied a theoretical model (supermolecule approximation, classical continuum model, or hydration shell model) was selected to estimate the influence of solvents on the conformational structure.
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Localized bond orbitals and the correlation problem
S. Diner, Jean‐Paul Malrieu, Frank Jordan et al. · Theoretical Chemistry Accounts · 1969 · 369 citations
P. Claverie, J. P. Daudey, J. Langlet et al. · The Journal of Physical Chemistry · 1978 · 181 citations