144 related articles for article (PubMed ID: 24124402)
1. Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules.
Filatov M
J Chem Theory Comput; 2013 Oct; 9(10):4526-4541. PubMed ID: 24124402
[TBL] [Abstract][Full Text] [Related]
2. Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of the Density Functional Tight Binding Approach.
Lee IS; Filatov M; Min SK
J Chem Theory Comput; 2019 May; 15(5):3021-3032. PubMed ID: 30970213
[TBL] [Abstract][Full Text] [Related]
3. Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules.
Nikiforov A; Gamez JA; Thiel W; Huix-Rotllant M; Filatov M
J Chem Phys; 2014 Sep; 141(12):124122. PubMed ID: 25273427
[TBL] [Abstract][Full Text] [Related]
4. Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs).
Liu F; Filatov M; Martínez TJ
J Chem Phys; 2021 Mar; 154(10):104108. PubMed ID: 33722027
[TBL] [Abstract][Full Text] [Related]
5. Generalized Formulation of the Density Functional Tight Binding-Based Restricted Ensemble Kohn-Sham Method with Onsite Correction to Long-Range Correction.
Lee IS; Min SK
J Chem Theory Comput; 2022 Jun; 18(6):3391-3409. PubMed ID: 35549266
[TBL] [Abstract][Full Text] [Related]
6. Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions.
Xie C; Malbon CL; Guo H; Yarkony DR
Acc Chem Res; 2019 Feb; 52(2):501-509. PubMed ID: 30707546
[TBL] [Abstract][Full Text] [Related]
7. Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method.
Filatov M; Lee S; Nakata H; Choi CH
J Phys Chem A; 2020 Sep; 124(38):7795-7804. PubMed ID: 32900199
[TBL] [Abstract][Full Text] [Related]
8. Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs Spin-Flip TD-DFT.
Lee S; Shostak S; Filatov M; Choi CH
J Phys Chem A; 2019 Aug; 123(30):6455-6462. PubMed ID: 31283235
[TBL] [Abstract][Full Text] [Related]
9. Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism.
Filatov M; Liu F; Martínez TJ
J Chem Phys; 2017 Jul; 147(3):034113. PubMed ID: 28734302
[TBL] [Abstract][Full Text] [Related]
10. Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT).
Baek YS; Lee S; Filatov M; Choi CH
J Phys Chem A; 2021 Mar; 125(9):1994-2006. PubMed ID: 33651623
[TBL] [Abstract][Full Text] [Related]
11. Machine Learning-Assisted Excited State Molecular Dynamics with the State-Interaction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach.
Ha JK; Kim K; Min SK
J Chem Theory Comput; 2021 Feb; 17(2):694-702. PubMed ID: 33470100
[TBL] [Abstract][Full Text] [Related]
12. Computation of Molecular Ionization Energies Using an Ensemble Density Functional Theory Method.
Filatov M; Lee S; Choi CH
J Chem Theory Comput; 2020 Jul; 16(7):4489-4504. PubMed ID: 32421323
[TBL] [Abstract][Full Text] [Related]
13. Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).
Levine BG; Coe JD; Martínez TJ
J Phys Chem B; 2008 Jan; 112(2):405-13. PubMed ID: 18081339
[TBL] [Abstract][Full Text] [Related]
14.
Yu JK; Bannwarth C; Hohenstein EG; Martínez TJ
J Chem Theory Comput; 2020 Sep; 16(9):5499-5511. PubMed ID: 32786902
[TBL] [Abstract][Full Text] [Related]
15. Conical intersections in thymine.
Perun S; Sobolewski AL; Domcke W
J Phys Chem A; 2006 Dec; 110(49):13238-44. PubMed ID: 17149840
[TBL] [Abstract][Full Text] [Related]
16. Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory.
Mei Y; Yang W
J Phys Chem Lett; 2019 May; 10(10):2538-2545. PubMed ID: 31038964
[TBL] [Abstract][Full Text] [Related]
17. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations.
Filatov M; Huix-Rotllant M; Burghardt I
J Chem Phys; 2015 May; 142(18):184104. PubMed ID: 25978880
[TBL] [Abstract][Full Text] [Related]
18. Description of Conical Intersections with Density Functional Methods.
Huix-Rotllant M; Nikiforov A; Thiel W; Filatov M
Top Curr Chem; 2016; 368():445-76. PubMed ID: 25896441
[TBL] [Abstract][Full Text] [Related]
19. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model.
Huix-Rotllant M; Filatov M; Gozem S; Schapiro I; Olivucci M; Ferré N
J Chem Theory Comput; 2013 Sep; 9(9):3917-32. PubMed ID: 26592387
[TBL] [Abstract][Full Text] [Related]
20. Beyond two-state conical intersections. Three-state conical intersections in low symmetry molecules: the allyl radical.
Matsika S; Yarkony DR
J Am Chem Soc; 2003 Sep; 125(35):10672-6. PubMed ID: 12940752
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]