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EspalomaCharge: Machine Learning-Enabled Ultrafast Partial Charge Assignment
Journal of Physical Chemistry A
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Reversible Capture Mechanism of CO2 as a Zn(II)‐Methylcarbonate
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Interplay of intermolecular and intramolecular vibrations mediates ultrafast singlet fission
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Møller–Plesset Adiabatic Connection at Large Coupling Strengths for Open-Shell Systems
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Transferable local density-dependent friction in tert-butanol/water mixtures
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Dynamic embedding of effective harmonic normal mode vibrations in all-atomistic energy gap fluctuations: Case study of light harvesting 2 complex
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