Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

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http://www.wikidata.org/entity/Q40292262
Effective fragment potential method in Q-CHEM: a guide for users and developers.Hybrid RHF/MP2 geometry optimizations with the effective fragment molecular orbital method.Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software library.Calculating the sensitivity and robustness of binding free energy calculations to force field parameters.Searching for DFT-based methods that include dispersion interactions to calculate the physisorption of H2 on benzene and graphene.Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.Theoretical predictions of thermodynamic parameters of adsorption of nitrogen containing environmental contaminants on kaolinite.A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN.Benzonitrile: Electron affinity, excited states, and anion solvation.Density functional theory based generalized effective fragment potential method.Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method.Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations.Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces.
P2860

Accurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.

Item
http://www.wikidata.org/entity/Q40292262
description
2012 nî lūn-bûn
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2012年の論文
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2012年論文
@yue
2012年論文
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2012年論文
@zh-hk
2012年論文
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2012年論文
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2012年论文
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2012年论文
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2012年论文
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name
Accurate Prediction of Noncova ...... n Theory for the S22 Test Set.
@en
type
label
Accurate Prediction of Noncova ...... n Theory for the S22 Test Set.
@en
prefLabel
Accurate Prediction of Noncova ...... n Theory for the S22 Test Set.
@en
P1433
P1476
P2093
P304
P31
P356
P433
P478
P50
P577
P698
P356
P1433
P1476
Accurate Prediction of Noncova ...... n Theory for the S22 Test Set.
@en
P2093
P304
P31
P356
P433
P478
P50
P577
P698