244 related articles for article (PubMed ID: 29765473)
1. Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.
Altun A; Neese F; Bistoni G
Beilstein J Org Chem; 2018; 14():919-929. PubMed ID: 29765473
[TBL] [Abstract][Full Text] [Related]
2. Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework.
Schneider WB; Bistoni G; Sparta M; Saitow M; Riplinger C; Auer AA; Neese F
J Chem Theory Comput; 2016 Oct; 12(10):4778-4792. PubMed ID: 27564403
[TBL] [Abstract][Full Text] [Related]
3. Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study.
Altun A; Neese F; Bistoni G
J Chem Theory Comput; 2019 Jan; 15(1):215-228. PubMed ID: 30495957
[TBL] [Abstract][Full Text] [Related]
4. Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study.
Ghafarian Shirazi R; Neese F; Pantazis DA; Bistoni G
J Phys Chem A; 2019 Jun; 123(24):5081-5090. PubMed ID: 30938995
[TBL] [Abstract][Full Text] [Related]
5. Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies.
Bistoni G; Altun A; Wang Z; Neese F
Acc Chem Res; 2024 May; 57(9):1411-1420. PubMed ID: 38602396
[TBL] [Abstract][Full Text] [Related]
6. A DLPNO-CCSD(T) benchmarking study of intermolecular interactions of ionic liquids.
Seeger ZL; Izgorodina EI
J Comput Chem; 2022 Jan; 43(2):106-120. PubMed ID: 34687062
[TBL] [Abstract][Full Text] [Related]
7. HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †.
Altun A; Neese F; Bistoni G
J Chem Theory Comput; 2019 Nov; 15(11):5894-5907. PubMed ID: 31538779
[TBL] [Abstract][Full Text] [Related]
8. Local energy decomposition analysis and molecular properties of encapsulated methane in fullerene (CH
Jaworski A; Hedin N
Phys Chem Chem Phys; 2021 Oct; 23(38):21554-21567. PubMed ID: 34550137
[TBL] [Abstract][Full Text] [Related]
9. Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework.
Altun A; Saitow M; Neese F; Bistoni G
J Chem Theory Comput; 2019 Mar; 15(3):1616-1632. PubMed ID: 30702888
[TBL] [Abstract][Full Text] [Related]
10. London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study.
Lu Q; Neese F; Bistoni G
Phys Chem Chem Phys; 2019 Jun; 21(22):11569-11577. PubMed ID: 30957805
[TBL] [Abstract][Full Text] [Related]
11. Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study.
Bistoni G; Auer AA; Neese F
Chemistry; 2017 Jan; 23(4):865-873. PubMed ID: 27809358
[TBL] [Abstract][Full Text] [Related]
12. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.
Garcia-Ratés M; Becker U; Neese F
J Comput Chem; 2021 Oct; 42(27):1959-1973. PubMed ID: 34347890
[TBL] [Abstract][Full Text] [Related]
13. Roles of electrostatic interaction and dispersion in CH···CH, CH···π, and π···π ethylene dimers.
Cao Y; Wong MW
J Mol Model; 2014 Apr; 20(4):2185. PubMed ID: 24676497
[TBL] [Abstract][Full Text] [Related]
14. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
Liakos DG; Neese F
J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
[TBL] [Abstract][Full Text] [Related]
15. A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes.
Czernek J; Brus J; Czerneková V
Int J Mol Sci; 2022 Dec; 23(24):. PubMed ID: 36555413
[TBL] [Abstract][Full Text] [Related]
16. Orbital pair selection for relative energies in the domain-based local pair natural orbital coupled-cluster method.
Bensberg M; Neugebauer J
J Chem Phys; 2022 Aug; 157(6):064102. PubMed ID: 35963732
[TBL] [Abstract][Full Text] [Related]
17. Open-Shell Variant of the London Dispersion-Corrected Hartree-Fock Method (HFLD) for the Quantification and Analysis of Noncovalent Interaction Energies.
Altun A; Neese F; Bistoni G
J Chem Theory Comput; 2022 Apr; 18(4):2292-2307. PubMed ID: 35167304
[TBL] [Abstract][Full Text] [Related]
18. Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer
Santra G; Martin JML
J Phys Chem A; 2022 Dec; 126(50):9375-9391. PubMed ID: 36508714
[TBL] [Abstract][Full Text] [Related]
19. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
Chen JL; Sun T; Wang YB; Wang W
J Comput Chem; 2020 May; 41(13):1252-1260. PubMed ID: 32045021
[TBL] [Abstract][Full Text] [Related]
20. Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules.
Nguyen BD; Chen GP; Agee MM; Burow AM; Tang MP; Furche F
J Chem Theory Comput; 2020 Apr; 16(4):2258-2273. PubMed ID: 32105488
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]