Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

Item
http://www.wikidata.org/entity/Q50483414
Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method.Atmospheric chemistry of bioaerosols: heterogeneous and multiphase reactions with atmospheric oxidants and other trace gases.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions.Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost.Ab initio modelling of the anomeric and exo anomeric effects in 2-methoxytetrahydropyran and 2-methoxythiane corrected for intramolecular BSSE.Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps.
P2860

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

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http://www.wikidata.org/entity/Q50483414
description
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name
Open-shell pair interaction en ...... en abstraction in tripeptides.
@en
Open-shell pair interaction energy decomposition analysis
@nl
type
label
Open-shell pair interaction en ...... en abstraction in tripeptides.
@en
Open-shell pair interaction energy decomposition analysis
@nl
prefLabel
Open-shell pair interaction en ...... en abstraction in tripeptides.
@en
Open-shell pair interaction energy decomposition analysis
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Open-shell pair interaction en ...... gen abstraction in tripeptides
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698