Theoretical study on the effect of different positions of -CN group on photophysical properties and forward-reverse ESIPT behaviours of 2,5-bis(benzo[d]thiazol-2-yl)phenol derivatives
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Coil-to-globule collapse of active polymers: a Rouse perspective
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Theoretical insights from computational analyses: solvent-polarity-associated excited state behaviours for the novel NP-BSD chemosensor
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Exploration of transition metal carbides TMCs (TM = V, Ti and Zr): mechanical, electronic structures and thermodynamic properties
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Atomistic descriptor optimization using complementary Euclidean and geodesic distance information
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Computational aspects of DFT, HOMO-LUMO, PED, molecular docking and basic characterisations of Octadec-9-Enoic Acid (C18H34O2)
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Adsorption properties of HCN, NO, and NH3 on transition metal-doped AA-stacked bilayer graphene: first principle study
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Investigation of linear and nonlinear optical properties of 3, 6 –bis pyridine-1, 2, 4, 5 –tetrazine: a high nitrogen-energetic material
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Solvation vs concentration fluctuations: confined dilute electrolytes near demixing at constant potential
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The dipole moment of supercritical water – local vs. mean-field polarisation contributions
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