Ab initio optical spectroscopy made simple with VIKING
Researchers have integrated TDDFT-based optical spectroscopy calculations into the free VIKING web platform, automating the full simulation pipeline from grid ...
Tag: TDDFT
Solvent Polarity Steers Double Proton Transfer in a Promising OLED Fluorophore
A new computational study reveals that solvent polarity strengthens dual hydrogen bonds and drives a stepwise double proton transfer in ...
Quantum simulations point the way to purer deep-blue OLED molecules
A density functional theory study of seven chrysene-based molecules identifies the computational methods and structural design rules needed to create ...
Physicists steer attosecond electron currents with sculpted light in a tunneling microscope
Researchers have used two-colour laser pulses to generate, time and directionally control attosecond bursts of tunnelling current in a scanning ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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