Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

Item
http://www.wikidata.org/entity/Q39628144
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationComputation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.Quantum mechanical force fields for condensed phase molecular simulations.Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.Approaching the complete-basis limit with a truncated many-body expansion.On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.
P2860

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

Item
http://www.wikidata.org/entity/Q39628144
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Rapid computation of intermole ...... y-adapted perturbation theory.
@en
Rapid computation of intermole ...... y-adapted perturbation theory.
@nl
type
label
Rapid computation of intermole ...... y-adapted perturbation theory.
@en
Rapid computation of intermole ...... y-adapted perturbation theory.
@nl
prefLabel
Rapid computation of intermole ...... y-adapted perturbation theory.
@en
Rapid computation of intermole ...... y-adapted perturbation theory.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
Rapid computation of intermole ...... ry-adapted perturbation theory
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698