Anharmonic IR absorption spectra of the prototypical interstellar PAHs phenanthrene, pyrene, and pentacene in their neutral and cation states Posted on 21 September 2023 by . Continue reading Anharmonic IR absorption spectra of the prototypical interstellar PAHs phenanthrene, pyrene, and pentacene in their neutral and cation states→
On the molecular structure modelling of gamma graphyne and armchair graphyne nanoribbon via reverse degree-based topological indices Posted on 19 September 2023 by . Continue reading On the molecular structure modelling of gamma graphyne and armchair graphyne nanoribbon via reverse degree-based topological indices→
Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy Posted on 19 September 2023 by . Continue reading Lamivudine adsorption on the novel borospherene as a promising drug delivery system: a DFT study on HIV therapy→
Spectra of Rg-water dimers in the region of the D2O ν3 asymmetric stretch (Rg = Ar, Kr, Xe) Posted on 19 September 2023 by . Continue reading Spectra of Rg-water dimers in the region of the D2O ν3 asymmetric stretch (Rg = Ar, Kr, Xe)→
Ion trajectory simulation of linear multipole ion traps for analysis of spatial ion distribution Posted on 19 September 2023 by . Continue reading Ion trajectory simulation of linear multipole ion traps for analysis of spatial ion distribution→
The ammonia absorption spectrum revisited between 5650 and 6350 cm−1 Posted on 19 September 2023 by . Continue reading The ammonia absorption spectrum revisited between 5650 and 6350 cm−1→
Thermodynamics 2022 conference, University of Bath, Bath, UK, 7–9 September 2022 Posted on 19 September 2023 by . Continue reading Thermodynamics 2022 conference, University of Bath, Bath, UK, 7–9 September 2022→
COVID antiviral drug structures and their edge metric dimension Posted on 19 September 2023 by . Continue reading COVID antiviral drug structures and their edge metric dimension→
Homotopy continuation methods for coupled-cluster theory in quantum chemistry Posted on 19 September 2023 by . Continue reading Homotopy continuation methods for coupled-cluster theory in quantum chemistry→
The low-lying electronic states of ScO2 and ScO2−: a computational study Posted on 15 September 2023 by . Continue reading The low-lying electronic states of ScO2 and ScO2−: a computational study→
