Literature DB >> 21993810

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.

Sebastian Kozuch1, Jan M L Martin.   

Abstract

Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD-PBEP86 emerged as a very accurate and robust method, approaching the accuracy of composite ab initio methods at a fraction of their computational cost.

Entities:  

Year:  2011        PMID： 21993810     DOI： 10.1039/c1cp22592h

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN： 1463-9076            Impact factor:   3.676


  21 in total

1.  How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters?

Authors:  Junbo Chen; Bun Chan; Yihan Shao; Junming Ho
Journal:  Phys Chem Chem Phys       Date:  2020-02-19       Impact factor: 3.676

2.  Gas-Phase Synthesis and Reactivity of Ligated Group 10 Ions in the Formal +1 Oxidation State.

Authors:  Kim Greis; Yang Yang; Allan J Canty; Richard A J O'Hair
Journal:  J Am Soc Mass Spectrom       Date:  2019-06-10       Impact factor: 3.109

3.  Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals.

Authors:  Benjamin Rudshteyn; John L Weber; Dilek Coskun; Pierre A Devlaminck; Shiwei Zhang; David R Reichman; James Shee; Richard A Friesner
Journal:  J Chem Theory Comput       Date:  2022-04-04       Impact factor: 6.578

4.  Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens.

Authors:  Rogelio J Gómez-Piñeiro; Maria Drosou; Sylvain Bertaina; Christophe Decroos; A Jalila Simaan; Dimitrios A Pantazis; Maylis Orio
Journal:  Inorg Chem       Date:  2022-05-12       Impact factor: 5.436

5.  Do Double-Hybrid Functionals Benefit from Regularization in the PT2 Term? Observations from an Extensive Benchmark.

Authors:  Golokesh Santra; Jan M L Martin
Journal:  J Phys Chem Lett       Date:  2022-04-13       Impact factor: 6.475

6.  Ultraslow isomerization in photoexcited gas-phase carbon cluster [Formula: see text].

Authors:  K Saha; V Chandrasekaran; O Heber; M A Iron; M L Rappaport; D Zajfman
Journal:  Nat Commun       Date:  2018-03-02       Impact factor: 14.919

7.  A Mixed Quantum Chemistry/Machine Learning Approach for the Fast and Accurate Prediction of Biochemical Redox Potentials and Its Large-Scale Application to 315 000 Redox Reactions.

Authors:  Adrian Jinich; Benjamin Sanchez-Lengeling; Haniu Ren; Rebecca Harman; Alán Aspuru-Guzik
Journal:  ACS Cent Sci       Date:  2019-06-07       Impact factor: 14.553

8.  Nature of intermolecular interaction in squaraine dimers.

Authors:  Anna Kaczmarek-Kędziera; Piotr S Żuchowski; Dariusz Kędziera
Journal:  Sci Rep       Date:  2020-11-12       Impact factor: 4.379

9.  Scaffold diversity for enhanced activity of glycosylated inhibitors of fungal adhesion.

Authors:  Harlei Martin; Tara Somers; Mathew Dwyer; Ryan Robson; Frederick M Pfeffer; Ragnar Bjornsson; Tobias Krämer; Kevin Kavanagh; Trinidad Velasco-Torrijos
Journal:  RSC Med Chem       Date:  2020-08-17

10.  Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems.

Authors:  Tatiana Woller; Ambar Banerjee; Nitai Sylvetsky; Golokesh Santra; Xavier Deraet; Frank De Proft; Jan M L Martin; Mercedes Alonso
Journal:  J Phys Chem A       Date:  2020-03-13       Impact factor: 2.781
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.