Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 26
Results: 7
Excited state distribution function for probing Herzberg–Teller vibronic coupling using linear optical response theory: Application to glassy pheophytin a.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1905, doi. 10.1002/jcc.26724
- Publication type:
- Article
Small lithium‐chloride clusters: Superalkalis, superhalogens, supersalts and nanocrystals.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1895, doi. 10.1002/jcc.26722
- Publication type:
- Article
Efficient workflow for the investigation of the catalytic cycle of water oxidation catalysts: Combining GFN‐xTB and density functional theory.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1885, doi. 10.1002/jcc.26721
- By:
- Publication type:
- Article
Synthesis, identification, density functional and Hirshfeld surface studies of 2,2′‐disulfanediylbis(tetrahydro‐4H‐cyclopenta[d][1,3,2]dioxaphosphole‐2‐sulfide).
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1873, doi. 10.1002/jcc.26720
- By:
- Publication type:
- Article
Identification of novel inhibitors of SARS‐CoV‐2 main protease (M<sup>pro</sup>) from Withania sp. by molecular docking and molecular dynamics simulation.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1861, doi. 10.1002/jcc.26717
- By:
- Publication type:
- Article
ARGOS: An adaptive refinement goal‐oriented solver for the linearized Poisson–Boltzmann equation.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1832, doi. 10.1002/jcc.26716
- By:
- Publication type:
- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 26, p. 1827, doi. 10.1002/jcc.26325
- Publication type:
- Article