Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.

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Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.

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2017 nî lūn-bûn

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2017年の論文

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2017年論文

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2017年論文

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2017年論文

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2017年論文

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2017年論文

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2017年论文

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Accurate structures and energe ...... on-corrected DFT calculations.

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Accurate structures and energe ...... on-corrected DFT calculations.

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Accurate structures and energe ...... on-corrected DFT calculations.

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P1476

Accurate structures and energe ...... on-corrected DFT calculations.

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P2093

Michael Fischer

http://www.w3.org/2001/XMLSchema#string

Ross J Angel

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P2860

Generalized Gradient Approximation Made Simple

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

Alkane adsorption in Na-exchanged chabazite: the influence of dispersion forces.

Assessment of ten DFT methods in predicting structures of sheet silicates: importance of dispersion corrections.

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications.

Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory.

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.

Improved Density Dependent Correction for the Description of London Dispersion Forces.

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals.

P304

174111

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P31

scholarly article

P356

10.1063/1.4981528

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P407

English

P433

http://www.w3.org/2001/XMLSchema#string

P478

146

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P50

Ross Angel

Michael Fischer

P577

2017-05-01T00:00:00Z

http://www.w3.org/2001/XMLSchema#dateTime

P698

28477591

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Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.

about

Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations.

description

name

type

label

prefLabel

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P356

P1433

P1476

P2093

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698