Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.
about
Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.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.Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations.Quantum mechanical force fields for condensed phase molecular simulations.Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations.
P2860
Q35157925-27C56DC8-4D5F-4479-8029-2D0BD082AD9FQ35888431-AC16697C-0BFC-45AF-A587-6960E61100D6Q35906422-939CD55F-2B3B-4468-8A68-89612E28DE03Q37004094-DBA7DE0E-6146-4998-B86A-A343B43FE44FQ37607031-FD463E0C-3677-47E4-8DD1-D0DC672122A1Q37730050-A0A84B99-9C09-4656-865E-B3398F97EFF7Q38640989-2653DB01-109F-4CE3-9C60-841CC83115EDQ51581155-11068931-2402-45E8-9DC9-554EC32DD320
P2860
Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.
description
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Periodic boundary conditions f ...... extended Gaussian basis sets.
@en
Periodic boundary conditions f ...... extended Gaussian basis sets.
@nl
type
label
Periodic boundary conditions f ...... extended Gaussian basis sets.
@en
Periodic boundary conditions f ...... extended Gaussian basis sets.
@nl
prefLabel
Periodic boundary conditions f ...... extended Gaussian basis sets.
@en
Periodic boundary conditions f ...... extended Gaussian basis sets.
@nl
P2860
P356
P1476
Periodic boundary conditions f ...... extended Gaussian basis sets.
@en
P2093
Ryan M Richard
Zachary C Holden
P2860
P304
P356
10.1063/1.4850655
P407
P577
2013-12-01T00:00:00Z