1656 related articles for article (PubMed ID: 21806101)
21. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
Zwijnenburg MA; Sousa C; Sokol AA; Bromley ST
J Chem Phys; 2008 Jul; 129(1):014706. PubMed ID: 18624495
[TBL] [Abstract][Full Text] [Related]
22. Calculation of atomic excitation energies by time-dependent density functional theory within a modified linear response.
Hu C; Sugino O; Tateyama Y
J Phys Condens Matter; 2009 Feb; 21(6):064229. PubMed ID: 21715931
[TBL] [Abstract][Full Text] [Related]
23. Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+.
Fouqueau A; Casida ME; Lawson Daku LM; Hauser A; Neese F
J Chem Phys; 2005 Jan; 122(4):44110. PubMed ID: 15740238
[TBL] [Abstract][Full Text] [Related]
24. Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection.
Li SL; Truhlar DG
J Chem Phys; 2014 Sep; 141(10):104106. PubMed ID: 25217903
[TBL] [Abstract][Full Text] [Related]
25. Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: core-valence-Rydberg B3LYP.
Nakata A; Imamura Y; Nakai H
J Chem Phys; 2006 Aug; 125(6):64109. PubMed ID: 16942275
[TBL] [Abstract][Full Text] [Related]
26. Density functional approximations for charge transfer excitations with intermediate spatial overlap.
Li R; Zheng J; Truhlar DG
Phys Chem Chem Phys; 2010 Oct; 12(39):12697-701. PubMed ID: 20733991
[TBL] [Abstract][Full Text] [Related]
27. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
Lange AW; Rohrdanz MA; Herbert JM
J Phys Chem B; 2008 May; 112(20):6304-8. PubMed ID: 18438995
[TBL] [Abstract][Full Text] [Related]
28. Comparative studies of the spectroscopy of CuCl2: DFT versus standard ab initio approaches.
Ramírez-Solís A; Poteau R; Vela A; Daudey JP
J Chem Phys; 2005 Apr; 122(16):164306. PubMed ID: 15945683
[TBL] [Abstract][Full Text] [Related]
29. Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching.
Maurer RJ; Reuter K
J Chem Phys; 2011 Dec; 135(22):224303. PubMed ID: 22168690
[TBL] [Abstract][Full Text] [Related]
30. The electronic structure of oxo-Mn(salen): single-reference and multireference approaches.
Sears JS; Sherrill CD
J Chem Phys; 2006 Apr; 124(14):144314. PubMed ID: 16626203
[TBL] [Abstract][Full Text] [Related]
31. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.
Zhang W; Truhlar DG; Tang M
J Chem Theory Comput; 2013 Sep; 9(9):3965-77. PubMed ID: 26592392
[TBL] [Abstract][Full Text] [Related]
32. Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory.
Valero R; Illas F; Truhlar DG
J Chem Theory Comput; 2011 Nov; 7(11):3523-31. PubMed ID: 26598250
[TBL] [Abstract][Full Text] [Related]
33. Spin densities in two-component relativistic density functional calculations: noncollinear versus collinear approach.
Van Wüllen C
J Comput Chem; 2002 Jun; 23(8):779-85. PubMed ID: 12012354
[TBL] [Abstract][Full Text] [Related]
34. Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations.
Nakata A; Tsuneda T; Hirao K
J Comput Chem; 2009 Dec; 30(16):2583-93. PubMed ID: 19373834
[TBL] [Abstract][Full Text] [Related]
35. Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties.
Verma P; Wang Y; Ghosh S; He X; Truhlar DG
J Phys Chem A; 2019 Apr; 123(13):2966-2990. PubMed ID: 30707029
[TBL] [Abstract][Full Text] [Related]
36. Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. Comparison with multireference coupled-cluster calculations.
Saito T; Nishihara S; Kataoka Y; Nakanishi Y; Kitagawa Y; Kawakami T; Yamanaka S; Okumura M; Yamaguchi K
J Phys Chem A; 2010 Aug; 114(30):7967-74. PubMed ID: 20666543
[TBL] [Abstract][Full Text] [Related]
37. An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP).
Song JW; Watson MA; Hirao K
J Chem Phys; 2009 Oct; 131(14):144108. PubMed ID: 19831434
[TBL] [Abstract][Full Text] [Related]
38. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations.
Goel S; Masunov AE
J Chem Phys; 2008 Dec; 129(21):214302. PubMed ID: 19063556
[TBL] [Abstract][Full Text] [Related]
39. Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.
Huix-Rotllant M; Natarajan B; Ipatov A; Wawire CM; Deutsch T; Casida ME
Phys Chem Chem Phys; 2010 Oct; 12(39):12811-25. PubMed ID: 20820556
[TBL] [Abstract][Full Text] [Related]
40. 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]
[Previous] [Next] [New Search]
