323 related articles for article (PubMed ID: 25084901)
1. FDE-vdW: A van der Waals inclusive subsystem density-functional theory.
Kevorkyants R; Eshuis H; Pavanello M
J Chem Phys; 2014 Jul; 141(4):044127. PubMed ID: 25084901
[TBL] [Abstract][Full Text] [Related]
2. Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.
Sinha D; Pavanello M
J Chem Phys; 2015 Aug; 143(8):084120. PubMed ID: 26328831
[TBL] [Abstract][Full Text] [Related]
3. Periodic subsystem density-functional theory.
Genova A; Ceresoli D; Pavanello M
J Chem Phys; 2014 Nov; 141(17):174101. PubMed ID: 25381496
[TBL] [Abstract][Full Text] [Related]
4. Subsystem-DFT potential-energy curves for weakly interacting systems.
Schlüns D; Klahr K; Mück-Lichtenfeld C; Visscher L; Neugebauer J
Phys Chem Chem Phys; 2015 Jun; 17(22):14323-41. PubMed ID: 25536412
[TBL] [Abstract][Full Text] [Related]
5. Electronic Exchange and Correlation in van der Waals Systems: Balancing Semilocal and Nonlocal Energy Contributions.
Hermann J; Tkatchenko A
J Chem Theory Comput; 2018 Mar; 14(3):1361-1369. PubMed ID: 29447445
[TBL] [Abstract][Full Text] [Related]
6. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set.
Vydrov OA; Wu Q; Van Voorhis T
J Chem Phys; 2008 Jul; 129(1):014106. PubMed ID: 18624469
[TBL] [Abstract][Full Text] [Related]
7. Including screening in van der Waals corrected density functional theory calculations: the case of atoms and small molecules physisorbed on graphene.
Silvestrelli PL; Ambrosetti A
J Chem Phys; 2014 Mar; 140(12):124107. PubMed ID: 24697424
[TBL] [Abstract][Full Text] [Related]
8. Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory.
Kiewisch K; Eickerling G; Reiher M; Neugebauer J
J Chem Phys; 2008 Jan; 128(4):044114. PubMed ID: 18247937
[TBL] [Abstract][Full Text] [Related]
9. Van der Waals interactions between hydrocarbon molecules and zeolites: periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory.
Göltl F; Grüneis A; Bučko T; Hafner J
J Chem Phys; 2012 Sep; 137(11):114111. PubMed ID: 22998253
[TBL] [Abstract][Full Text] [Related]
10. Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals.
Pham TH; Ramprasad R; Nguyen HV
J Chem Phys; 2016 Jun; 144(21):214905. PubMed ID: 27276968
[TBL] [Abstract][Full Text] [Related]
11. Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals.
Carter DJ; Rohl AL
J Chem Theory Comput; 2014 Aug; 10(8):3423-37. PubMed ID: 26588311
[TBL] [Abstract][Full Text] [Related]
12. Subsystem real-time time dependent density functional theory.
Krishtal A; Ceresoli D; Pavanello M
J Chem Phys; 2015 Apr; 142(15):154116. PubMed ID: 25903875
[TBL] [Abstract][Full Text] [Related]
13. van der Waals Interaction Energies of Small Fragments of P, As, Sb, S, Se, and Te: Comparison of Complete Basis Set Limit CCSD(T) and DFT with Approximate Dispersion.
Brndiar J; Štich I
J Chem Theory Comput; 2012 Jul; 8(7):2301-9. PubMed ID: 26588963
[TBL] [Abstract][Full Text] [Related]
14. Physisorption of nucleobases on graphene: a comparative van der Waals study.
Le D; Kara A; Schröder E; Hyldgaard P; Rahman TS
J Phys Condens Matter; 2012 Oct; 24(42):424210. PubMed ID: 23032709
[TBL] [Abstract][Full Text] [Related]
15. Theory and practice of modeling van der Waals interactions in electronic-structure calculations.
Stöhr M; Van Voorhis T; Tkatchenko A
Chem Soc Rev; 2019 Jul; 48(15):4118-4154. PubMed ID: 31190037
[TBL] [Abstract][Full Text] [Related]
16. Frozen Density Embedding with External Orthogonality in Delocalized Covalent Systems.
Chulhai DV; Jensen L
J Chem Theory Comput; 2015 Jul; 11(7):3080-8. PubMed ID: 26575744
[TBL] [Abstract][Full Text] [Related]
17. The van der Waals coefficients between carbon nanostructures and small molecules: A time-dependent density functional theory study.
Kamal C; Ghanty TK; Banerjee A; Chakrabarti A
J Chem Phys; 2009 Oct; 131(16):164708. PubMed ID: 19894971
[TBL] [Abstract][Full Text] [Related]
18. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes.
Goodpaster JD; Barnes TA; Manby FR; Miller TF
J Chem Phys; 2012 Dec; 137(22):224113. PubMed ID: 23248993
[TBL] [Abstract][Full Text] [Related]
19. van der Waals interaction of simple, parallel polymers.
Kleis J; Schröder E
J Chem Phys; 2005 Apr; 122(16):164902. PubMed ID: 15945702
[TBL] [Abstract][Full Text] [Related]
20. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes.
Gerber IC; Angyán JG
J Chem Phys; 2007 Jan; 126(4):044103. PubMed ID: 17286458
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]