Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.
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Some Brief Notes on Theoretical and Experimental Investigations of Intramolecular Hydrogen BondingHydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study.Triple hydrogen bonding in a circular arrangement: ab initio, DFT and first-principles MD studies of tris-hydroxyaryl enaminesThe enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer.Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions.Car-Parrinello simulation of hydrogen bond dynamics in sodium hydrogen bissulfate.
P2860
Q28073912-BF61298A-20BB-475A-A238-E40C9BBFB7F9Q35008265-696E8BDF-E80D-49EE-A69E-5C3D46C91C3BQ36328661-F6B1E7D7-243D-47CF-A0EA-A65F4F84A360Q37251361-5F7CA0FA-6FA3-4C3F-9DEC-62405B6750F8Q42414375-A9CF3AF8-3044-4594-BC18-DAEBD3B5E7C8Q45337568-62BC3558-C941-46FE-B70E-F45141DFAA8AQ50071372-43F01637-3EDF-44D2-A99D-34C41458E4CA
P2860
Car-Parrinello simulation of an O-H stretching envelope and potential of mean force of an intramolecular hydrogen bonded system: application to a Mannich base in solid state and in vacuum.
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2007年の論文
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name
Car-Parrinello simulation of a ...... in solid state and in vacuum.
@en
Car-Parrinello simulation of a ...... in solid state and in vacuum.
@nl
type
label
Car-Parrinello simulation of a ...... in solid state and in vacuum.
@en
Car-Parrinello simulation of a ...... in solid state and in vacuum.
@nl
prefLabel
Car-Parrinello simulation of a ...... in solid state and in vacuum.
@en
Car-Parrinello simulation of a ...... in solid state and in vacuum.
@nl
P2093
P2860
P356
P1476
Car-Parrinello simulation of a ...... e in solid state and in vacuum
@en
P2093
Aleksander Koll
Aneta Jezierska
Janez Mavri
P2860
P304
P356
10.1063/1.2736692
P407
P577
2007-05-01T00:00:00Z