132 related articles for article (PubMed ID: 36725492)
1. Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism, implementation, and applications.
Huang X; Pei Z; Liang W
J Chem Phys; 2023 Jan; 158(4):044122. PubMed ID: 36725492
[TBL] [Abstract][Full Text] [Related]
2. Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.
Liu J; Liang W
J Chem Phys; 2013 Jan; 138(2):024101. PubMed ID: 23320662
[TBL] [Abstract][Full Text] [Related]
3. First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance.
Send R; Furche F
J Chem Phys; 2010 Jan; 132(4):044107. PubMed ID: 20113019
[TBL] [Abstract][Full Text] [Related]
4. Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.
Liang W; Pei Z; Mao Y; Shao Y
J Chem Phys; 2022 Jun; 156(21):210901. PubMed ID: 35676148
[TBL] [Abstract][Full Text] [Related]
5. Structures and properties of electronically excited chromophores in solution from the polarizable continuum model coupled to the time-dependent density functional theory.
Mennucci B; Cappelli C; Guido CA; Cammi R; Tomasi J
J Phys Chem A; 2009 Apr; 113(13):3009-20. PubMed ID: 19226132
[TBL] [Abstract][Full Text] [Related]
6. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.
Herbert JM; Zhang X; Morrison AF; Liu J
Acc Chem Res; 2016 May; 49(5):931-41. PubMed ID: 27100899
[TBL] [Abstract][Full Text] [Related]
7. Solvent effects on excitation energies obtained using the state-specific TD-DFT method with a polarizable continuum model based on constrained equilibrium thermodynamics.
Bi TJ; Xu LK; Wang F; Ming MJ; Li XY
Phys Chem Chem Phys; 2017 Dec; 19(48):32242-32252. PubMed ID: 29188829
[TBL] [Abstract][Full Text] [Related]
8. Computational Spectroscopy of Large Systems in Solution: The DFTB/PCM and TD-DFTB/PCM Approach.
Barone V; Carnimeo I; Scalmani G
J Chem Theory Comput; 2013 Apr; 9(4):2052-71. PubMed ID: 26583552
[TBL] [Abstract][Full Text] [Related]
9. Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.
Zeng Q; Liang W
J Chem Phys; 2015 Oct; 143(13):134104. PubMed ID: 26450289
[TBL] [Abstract][Full Text] [Related]
10. NAC-TDDFT: Time-Dependent Density Functional Theory for Nonadiabatic Couplings.
Wang Z; Wu C; Liu W
Acc Chem Res; 2021 Sep; 54(17):3288-3297. PubMed ID: 34448566
[TBL] [Abstract][Full Text] [Related]
11. Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond.
Tavernelli I; Curchod BF; Laktionov A; Rothlisberger U
J Chem Phys; 2010 Nov; 133(19):194104. PubMed ID: 21090851
[TBL] [Abstract][Full Text] [Related]
12. Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model.
Garcia-Ratés M; Neese F
J Comput Chem; 2019 Jul; 40(20):1816-1828. PubMed ID: 30938846
[TBL] [Abstract][Full Text] [Related]
13. A comparison between state-specific and linear-response formalisms for the calculation of vertical electronic transition energy in solution with the CCSD-PCM method.
Caricato M
J Chem Phys; 2013 Jul; 139(4):044116. PubMed ID: 23901969
[TBL] [Abstract][Full Text] [Related]
14. The requisite electronic structure theory to describe photoexcited nonadiabatic dynamics: nonadiabatic derivative couplings and diabatic electronic couplings.
Subotnik JE; Alguire EC; Ou Q; Landry BR; Fatehi S
Acc Chem Res; 2015 May; 48(5):1340-50. PubMed ID: 25932499
[TBL] [Abstract][Full Text] [Related]
15. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear-Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics.
Lambros E; Link B; Chow M; Lipparini F; Hammes-Schiffer S; Li X
J Phys Chem A; 2023 Nov; 127(44):9322-9333. PubMed ID: 37889479
[TBL] [Abstract][Full Text] [Related]
16. Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.
Scalmani G; Frisch MJ; Mennucci B; Tomasi J; Cammi R; Barone V
J Chem Phys; 2006 Mar; 124(9):94107. PubMed ID: 16526845
[TBL] [Abstract][Full Text] [Related]
17. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
Nemykin VN; Hadt RG; Belosludov RV; Mizuseki H; Kawazoe Y
J Phys Chem A; 2007 Dec; 111(50):12901-13. PubMed ID: 18004829
[TBL] [Abstract][Full Text] [Related]
18. Nonadiabatic excited-state molecular dynamics: modeling photophysics in organic conjugated materials.
Nelson T; Fernandez-Alberti S; Roitberg AE; Tretiak S
Acc Chem Res; 2014 Apr; 47(4):1155-64. PubMed ID: 24673100
[TBL] [Abstract][Full Text] [Related]
19. Molecular properties of excited electronic state: formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics.
Zeng Q; Liu J; Liang W
J Chem Phys; 2014 May; 140(18):18A506. PubMed ID: 24832314
[TBL] [Abstract][Full Text] [Related]
20. Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI.
Pipolo S; Corni S; Cammi R
J Chem Phys; 2017 Feb; 146(6):064116. PubMed ID: 28201884
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
