Author:
Kaatz Philip,Donley Elizabeth A.,Shelton David P.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
258 articles.
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1. Synthesis, biological properties, drug-likeness, In silico ADME studies and theoretical studies on 1,3,2λ5-diazaphosphinane derivatives: A DFT investigation;Journal of Molecular Structure;2025-01
2. Tube-like Gold Clusters M2@Au17q (M = W, Mo; q = 0, ±1): Structure, Electronic Property, and Optical Nonlinearity;ACS Omega;2024-09-08
3. Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies;Journal of Molecular Modeling;2024-07-02
4. New combined experimental and DFT studies for adsorption of sole Azo-dye or binary cationic dyes from aqueous solution;Scientific Reports;2024-06-26
5. FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton’s QM/MM polarizable embedding scheme;The Journal of Chemical Physics;2024-05-15