2063 related articles for article (PubMed ID: 18623101)
21. Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?
Dkhissi A; Ducéré JM; Blossey R; Pouchan C
J Comput Chem; 2009 Jun; 30(8):1179-84. PubMed ID: 18785244
[TBL] [Abstract][Full Text] [Related]
22. Ab initio molecular dynamics using hybrid density functionals.
Guidon M; Schiffmann F; Hutter J; VandeVondele J
J Chem Phys; 2008 Jun; 128(21):214104. PubMed ID: 18537412
[TBL] [Abstract][Full Text] [Related]
23. Ab initio density functional theory: the best of both worlds?
Bartlett RJ; Lotrich VF; Schweigert IV
J Chem Phys; 2005 Aug; 123(6):62205. PubMed ID: 16122291
[TBL] [Abstract][Full Text] [Related]
24. Ab initio DFT+U study of He atom incorporation into UO(2) crystals.
Gryaznov D; Heifets E; Kotomin E
Phys Chem Chem Phys; 2009 Sep; 11(33):7241-7. PubMed ID: 19672535
[TBL] [Abstract][Full Text] [Related]
25. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13.
Piotrowski MJ; Piquini P; Cândido L; Da Silva JL
Phys Chem Chem Phys; 2011 Oct; 13(38):17242-8. PubMed ID: 21879054
[TBL] [Abstract][Full Text] [Related]
26. Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations.
Mosey NJ; Liao P; Carter EA
J Chem Phys; 2008 Jul; 129(1):014103. PubMed ID: 18624466
[TBL] [Abstract][Full Text] [Related]
27. Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systems.
Rivero P; Loschen C; Moreira Ide P; Illas F
J Comput Chem; 2009 Nov; 30(14):2316-26. PubMed ID: 19291765
[TBL] [Abstract][Full Text] [Related]
28. 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]
29. Ab initio electron propagators in molecules with strong electron-phonon interaction: II. Electron Green's function.
Dahnovsky Y
J Chem Phys; 2007 Jul; 127(1):014104. PubMed ID: 17627334
[TBL] [Abstract][Full Text] [Related]
30. Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations.
Finazzi E; Di Valentin C; Pacchioni G; Selloni A
J Chem Phys; 2008 Oct; 129(15):154113. PubMed ID: 19045182
[TBL] [Abstract][Full Text] [Related]
31. Increasing the applicability of density functional theory. II. Correlation potentials from the random phase approximation and beyond.
Verma P; Bartlett RJ
J Chem Phys; 2012 Jan; 136(4):044105. PubMed ID: 22299859
[TBL] [Abstract][Full Text] [Related]
32. The structure of the hydrated electron. Part 2. A mixed quantum/classical molecular dynamics embedded cluster density functional theory: single-excitation configuration interaction study.
Shkrob IA; Glover WJ; Larsen RE; Schwartz BJ
J Phys Chem A; 2007 Jun; 111(24):5232-43. PubMed ID: 17530823
[TBL] [Abstract][Full Text] [Related]
33. Molecular dynamics simulation of liquid water: hybrid density functionals.
Todorova T; Seitsonen AP; Hutter J; Kuo IF; Mundy CJ
J Phys Chem B; 2006 Mar; 110(8):3685-91. PubMed ID: 16494424
[TBL] [Abstract][Full Text] [Related]
34. 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]
35. Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling.
Ludwig J; Vlachos DG
J Chem Phys; 2007 Oct; 127(15):154716. PubMed ID: 17949200
[TBL] [Abstract][Full Text] [Related]
36. Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.
Batista ER; Martin RL; Hay PJ; Peralta JE; Scuseria GE
J Chem Phys; 2004 Aug; 121(5):2144-50. PubMed ID: 15260768
[TBL] [Abstract][Full Text] [Related]
37. Modeling doped and defective oxides in catalysis with density functional theory methods: room for improvements.
Pacchioni G
J Chem Phys; 2008 May; 128(18):182505. PubMed ID: 18532790
[TBL] [Abstract][Full Text] [Related]
38. A density-functional study of the structural, electronic, magnetic, and vibrational properties of Ti8C12 metallocarbohedrynes.
Sobhy MA; Castleman AW; Sofo JO
J Chem Phys; 2005 Oct; 123(15):154106. PubMed ID: 16252941
[TBL] [Abstract][Full Text] [Related]
39. Embedded correlated wavefunction schemes: theory and applications.
Libisch F; Huang C; Carter EA
Acc Chem Res; 2014 Sep; 47(9):2768-75. PubMed ID: 24873211
[TBL] [Abstract][Full Text] [Related]
40. Computational methods in coupled electron-ion Monte Carlo simulations.
Pierleoni C; Ceperley DM
Chemphyschem; 2005 Sep; 6(9):1872-8. PubMed ID: 16088971
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]