Geometric optimisation and structural properties of organic−inorganic halide perovskites from van der Waals density functional theory calculations
.
Dynamics of spontaneous mutations: implications of guanine–cytosine tautomers on chromatin integrity
.
Modeling the thermodynamic properties of cyclic alcohols with the SAFT-γ Mie approach: application to cyclohexanol and menthol systems
.
In-silico screening of Staphylococcus aureus antibacterial agents based on Isatin scaffold: QSAR, molecular docking, molecular dynamics simulation and DFT analysis
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Phase diagram of NaCl–water by computer simulations: performance of non-polarizable force-fields
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A computational study of possible mechanisms of singlet oxygen generation in miniSOG photoactive protein
.
QSPR prediction of the acidities of carboxylic acids and phenols with different approaches
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Dimers between the hydrides LiH, BeH2, BH3, CH4, NH3, H2O and HF
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Estimating vertical core-excitation energies from Møller–Plesset theory with spin projection
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The presence of triple degeneracy in molecular potential energy surfaces can now be modelled using newly found analytical function
.