580 related articles for article (PubMed ID: 21033779)
1. Frozen density embedding with hybrid functionals.
Laricchia S; Fabiano E; Della Sala F
J Chem Phys; 2010 Oct; 133(16):164111. PubMed ID: 21033779
[TBL] [Abstract][Full Text] [Related]
2. Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes.
Laricchia S; Fabiano E; Della Sala F
J Chem Phys; 2013 Mar; 138(12):124112. PubMed ID: 23556714
[TBL] [Abstract][Full Text] [Related]
3. Excited states of DNA base pairs using long-range corrected time-dependent density functional theory.
Jensen L; Govind N
J Phys Chem A; 2009 Sep; 113(36):9761-5. PubMed ID: 19678692
[TBL] [Abstract][Full Text] [Related]
4. Modelling charge transfer reactions with the frozen density embedding formalism.
Pavanello M; Neugebauer J
J Chem Phys; 2011 Dec; 135(23):234103. PubMed ID: 22191860
[TBL] [Abstract][Full Text] [Related]
5. On the performance of local, semilocal, and nonlocal exchange-correlation functionals on transition metal molecules.
Ramírez-Solís A
J Chem Phys; 2007 Jun; 126(22):224105. PubMed ID: 17581042
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Connection between Hybrid Functionals and Importance of the Local Density Approximation.
Mosquera MA; Borca CH; Ratner MA; Schatz GC
J Phys Chem A; 2016 Mar; 120(9):1605-12. PubMed ID: 26901359
[TBL] [Abstract][Full Text] [Related]
8. Parameters for excess electron transfer in DNA. Estimation using unoccupied Kohn-Sham orbitals and TD DFT.
Félix M; Voityuk AA
J Phys Chem A; 2008 Sep; 112(38):9043-9. PubMed ID: 18754606
[TBL] [Abstract][Full Text] [Related]
9. 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]
10. 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]
11. On the accuracy of frozen density embedding calculations with hybrid and orbital-dependent functionals for non-bonded interaction energies.
Laricchia S; Fabiano E; Della Sala F
J Chem Phys; 2012 Jul; 137(1):014102. PubMed ID: 22779632
[TBL] [Abstract][Full Text] [Related]
12. Difficulties in applying pure Kohn-Sham density functional theory electronic structure methods to protein molecules.
Rudberg E
J Phys Condens Matter; 2012 Feb; 24(7):072202. PubMed ID: 22223667
[TBL] [Abstract][Full Text] [Related]
13. Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory.
Schweigert IV; Bartlett RJ
J Chem Phys; 2008 Sep; 129(12):124109. PubMed ID: 19045008
[TBL] [Abstract][Full Text] [Related]
14. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit.
Santra B; Michaelides A; Scheffler M
J Chem Phys; 2007 Nov; 127(18):184104. PubMed ID: 18020627
[TBL] [Abstract][Full Text] [Related]
15. Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization.
Petrenko T; Kossmann S; Neese F
J Chem Phys; 2011 Feb; 134(5):054116. PubMed ID: 21303101
[TBL] [Abstract][Full Text] [Related]
16. Approximate density functionals applied to molecular quantum dots.
Zhuang M; Rocheleau P; Ernzerhof M
J Chem Phys; 2005 Apr; 122(15):154705. PubMed ID: 15945654
[TBL] [Abstract][Full Text] [Related]
17. The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set.
Paier J; Hirschl R; Marsman M; Kresse G
J Chem Phys; 2005 Jun; 122(23):234102. PubMed ID: 16008425
[TBL] [Abstract][Full Text] [Related]
18. Semiempirical hybrid density functional with perturbative second-order correlation.
Grimme S
J Chem Phys; 2006 Jan; 124(3):034108. PubMed ID: 16438568
[TBL] [Abstract][Full Text] [Related]
19. Nonspherical model density matrices for Rung 3.5 density functionals.
Janesko BG; Aguero A
J Chem Phys; 2012 Jan; 136(2):024111. PubMed ID: 22260568
[TBL] [Abstract][Full Text] [Related]
20. Calculation of nuclear magnetic resonance shieldings using frozen-density embedding.
Jacob CR; Visscher L
J Chem Phys; 2006 Nov; 125(19):194104. PubMed ID: 17129086
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]