The accuracy of quantum chemical methods for large noncovalent complexes. (Q37211864)

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27 February 2020

title

The accuracy of quantum chemical methods for large noncovalent complexes (English)

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27 February 2020

3

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27 February 2020

Jan Řezáč

4

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27 February 2020

Pavel Hobza

6

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27 February 2020

author name string

Robert Sedlak

1

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27 February 2020

Tomasz Janowski

2

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27 February 2020

Peter Pulay

5

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publication date

1 August 2013

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Journal of Chemical Theory and Computation

27 February 2020

published in

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volume

9

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issue

8

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27 February 2020

page(s)

3364-3374

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Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

27 February 2020

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A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals.

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Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes

14 September 2017

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14 September 2017

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Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

14 September 2017

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Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

14 September 2017

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Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

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3 September 2018

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3 September 2018

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3 September 2018

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3 September 2018

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3 September 2018

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4 December 2018

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4 December 2018

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4 December 2018

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4 December 2018

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Dispersion Interactions Govern the Strong Thermal Stability of a Protein

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Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

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Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

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Identifiers

DOI

10.1021/CT400036B

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27 February 2020

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27 February 2020

PubMed publication ID

24098094

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