Time-dependent density functional theory for molecules in liquid solutions
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- Type
- article
- Published
- 2001-08-24
- Cited by
- 1,801
- References
- 51
- OpenAlex
- https://openalex.org/W2076940601
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:98138557
Keywords
Polarizable continuum model, Density functional theory, Solvent, Chemistry, Polarizability
References
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- Theoretical Biochemistry: Processes and Properties of Biological Systems
- Exploring chemistry with electronic structure methods
- Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent
- Linear response theory for the polarizable continuum model
- Fast Evaluation of Geometries and Properties of Excited Molecules in Solution: A Tamm-Dancoff Model with Application to 4-Dimethylaminobenzonitrile
- Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
- Reaction field treatment of charge penetration
- GEPOL: An improved description of molecular surfaces. III. A new algorithm for the computation of a solvent‐excluding surface
- Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level
- A theoretical examination of solvatochromism and solute-solvent structuring in simple alkyl carbonyl compounds. Simulations using statistical mechanical free energy perturbation methods
- Toward reliable density functional methods without adjustable parameters: The PBE0 model
- ON THE N-PI BLUE SHIFT ACCOMPANYING SOLVATION
- Analytical derivatives for geometry optimization in solvation continuum models. I. Theory
- Solvent Effects on Electronic Spectra Studied by Multiconfigurational Perturbation Theory
- Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations
- A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
- Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories
- Polarizable dielectric model of solvation with inclusion of charge penetration effects
- Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.
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- The excited states of pi-stacked 9-methyladenine oligomers: a TD-DFT study in aqueous solution.
- Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2 x (dT)2 tetramer.
- Charge-transfer state and large first hyperpolarizability constant in a highly electronically coupled zinc and gold porphyrin dyad.
- Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods.
- Highly stable 7-N,N-dibutylamino-2-azaphenanthrene and 8-N,N-dibutylamino-2-azachrysene as a new class of second order NLO-active chromophores.
- Diarylethene-dihydroazulene multimode photochrome: a theoretical spectroscopic investigation.
- Four-center oxidation state combinations and near-infrared absorption in [Ru(pap)(Q)2]n (Q = 3,5-di-tert-butyl-N-aryl-1,2-benzoquinonemonoimine, pap = 2-phenylazopyridine).
- Unprecedented sensitization of visible and near-infrared lanthanide luminescence by using a tetrathiafulvalene-based chromophore.
- DFT analysis on the molecular structure, vibrational and electronic spectra of 2-(cyclohexylamino)ethanesulfonic acid.
- Synthesis of a double helicene by a palladium-catalyzed cross-coupling reaction: structure and physical properties.
- Theoretical study of acene-bridged dyes for dye-sensitized solar cells.
- Water Oxidation by the [Co4O4(OAc)4(py)4](+) Cubium is Initiated by OH(-) Addition.
- Correction: Absolute stereochemistry and preferred conformations of urate degradation intermediates from computed and experimental circular dichroism spectra.
- A Joint Theoretical and Experimental Study of the Behavior of the DIDS Inhibitor and its Derivatives.
- Metal Dependence on the Bidirectionality and Reversibility of the Singlet Energy Transfer in Artificial Special Pair-Containing Dyads.
- A multifunctional selective “turn-on” fluorescent chemosensor for detection of Group IIIA ions Al^3+, Ga^3+ and In^3+
- Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes.
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