Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods Posted on 2 August 2023 by . Continue reading Relative energies of increasingly large [n]helicenes by means of high-level quantum chemical methods→
The importance of initial states in polariton simulation Posted on 31 July 2023 by . Continue reading The importance of initial states in polariton simulation→
DFT benchmarking for adsorption energy in wastewater treatment Posted on 31 July 2023 by . Continue reading DFT benchmarking for adsorption energy in wastewater treatment→
Optical and biological activities of organic 4-chloroaniline derivative crystals Posted on 27 July 2023 by . Continue reading Optical and biological activities of organic 4-chloroaniline derivative crystals→
Theoretical predictions of properties and adsorption behavior of group 1 and 2 elements, including elements 119 and 120, on the surface of gold from periodic DFT calculations Posted on 26 July 2023 by . Continue reading Theoretical predictions of properties and adsorption behavior of group 1 and 2 elements, including elements 119 and 120, on the surface of gold from periodic DFT calculations→
Calculation of the local environment of a barium monofluoride molecule in a neon matrix Posted on 26 July 2023 by . Continue reading Calculation of the local environment of a barium monofluoride molecule in a neon matrix→
Theoretical molecular spectroscopy of actinide compounds: the ThO molecule Posted on 26 July 2023 by . Continue reading Theoretical molecular spectroscopy of actinide compounds: the ThO molecule→
Properties of the weakly-bound (1,1)-states and rotationally excited (2,0)-states in the muonic molecular and ions Posted on 26 July 2023 by . Continue reading Properties of the weakly-bound (1,1)-states and rotationally excited (2,0)-states in the muonic molecular and ions→
First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO4 by graphene surface modification Posted on 26 July 2023 by . Continue reading First-principles investigation of the electronic and Li-ion diffusion properties of LiFePO4 by graphene surface modification→
Molecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids Posted on 24 July 2023 by . Continue reading Molecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids→
