Molecular Physics Coating all-boron B38 fullerene with Ca and Al atoms for enhancing CO2 capture: a DFT study. By Mehdi D. Esrafili, 3 years ago
Molecular Physics Highly delocalised molecular orbitals in boron-, carbon- and nitrogen-based linear chains: a DFT study. By AbhayRam Balakrishnan, 3 years ago
Molecular Physics Theoretical probe of absorption and fluorescence emission characteristics of highly luminescent ReL(CO)3X (L = 12H-indazolo[5,6-f][1,10]phenanthroline and X = F, Cl, Br, I): a DFT/TD-DFT study. By Lukman O. Olasunkanmi, 3 years ago
Molecular Physics The first principle study of structural, mechanical, electronic and optical properties of double halide perovskite K2BI6 (B = Ti, Zr and Hf). By Tian-Yu Tang, 3 years ago
Molecular Physics Theoretical screening into Ru-doped MoS2 monolayer as a promising gas sensor upon SO2 and SOF2 in SF6 insulation devices. By Guozhi Zhang, 3 years ago
Molecular Physics Precision measurement of quasi-bound resonances in H2 and the H + H scattering length. By K.-F. Lai, 3 years ago
Molecular Physics Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study. By Rezvan Rahimi, 3 years ago
Molecular Physics Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X3C···PH2Y···ClY (X=H, CH3; Y=CN, NC) complexes in two different minima configuration. By Zahra Rezaei, 3 years ago
Molecular Physics An investigation of some H2S thermodynamical properties at the water interface under pressurised conditions through molecular dynamics. By Kofi Ofori, 3 years ago
Molecular Physics Carbon doped lead-free perovskite with superior mechanical and thermal stability. By Bita Farhadi, 3 years ago