Literature DB >> 27782652

Blind test of density-functional-based methods on intermolecular interaction energies.

DeCarlos E Taylor1, János G Ángyán2, Giulia Galli3, Cui Zhang4, Francois Gygi5, Kimihiko Hirao6, Jong Won Song6, Kar Rahul6, O Anatole von Lilienfeld7, Rafał Podeszwa8, Ireneusz W Bulik9, Thomas M Henderson9, Gustavo E Scuseria9, Julien Toulouse10, Roberto Peverati11, Donald G Truhlar11, Krzysztof Szalewicz12.   

Abstract

In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. The performance of several such approaches with respect to highly accurate benchmarks is compared here on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.

Year:  2016        PMID: 27782652     DOI: 10.1063/1.4961095

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  10 in total

Review 1.  Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems.

Authors:  Fernando Luís Barroso daSilva; Luis Gustavo Dias
Journal:  Biophys Rev       Date:  2017-09-18

2.  Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory.

Authors:  Krzysztof Szalewicz; Bogumił Jeziorski
Journal:  J Mol Model       Date:  2022-08-25       Impact factor: 2.172

3.  Dispersion Interactions in Exciton-Localized States. Theory and Applications to π-π* and n-π* Excited States.

Authors:  Mohammad Reza Jangrouei; Agnieszka Krzemińska; Michał Hapka; Ewa Pastorczak; Katarzyna Pernal
Journal:  J Chem Theory Comput       Date:  2022-05-19       Impact factor: 6.578

4.  Reliable crystal structure predictions from first principles.

Authors:  Rahul Nikhar; Krzysztof Szalewicz
Journal:  Nat Commun       Date:  2022-06-02       Impact factor: 17.694

5.  Theoretical investigation of the ORR on boron-silicon nanotubes (B-SiNTs) as acceptable catalysts in fuel cells.

Authors:  Razieh Razavi; Meysam Najafi
Journal:  RSC Adv       Date:  2019-10-04       Impact factor: 4.036

Review 6.  Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Authors:  Ricardo A Mata; Martin A Suhm
Journal:  Angew Chem Int Ed Engl       Date:  2017-04-28       Impact factor: 15.336

7.  A three-armed cryptand with triazine and pyridine units: synthesis, structure and complexation with polycyclic aromatic compounds.

Authors:  Claudia Lar; Adrian Woiczechowski-Pop; Attila Bende; Ioana Georgeta Grosu; Natalia Miklášová; Elena Bogdan; Niculina Daniela Hădade; Anamaria Terec; Ion Grosu
Journal:  Beilstein J Org Chem       Date:  2018-06-06       Impact factor: 2.883

8.  The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.

Authors:  Fiona L Kearns; Luke Warrensford; Stefan Boresch; H Lee Woodcock
Journal:  Molecules       Date:  2019-02-14       Impact factor: 4.411

9.  Optimization of the r2SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets.

Authors:  Thomas Gasevic; Julius B Stückrath; Stefan Grimme; Markus Bursch
Journal:  J Phys Chem A       Date:  2022-06-02       Impact factor: 2.944

10.  Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.

Authors:  Wiktoria Jedwabny; Edyta Dyguda-Kazimierowicz; Katarzyna Pernal; Krzysztof Szalewicz; Konrad Patkowski
Journal:  J Phys Chem A       Date:  2021-02-23       Impact factor: 2.781

  10 in total

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