PKA17—A Coarse‐Grain Grid‐Based Methodology and Web‐Based Software for Predicting Protein p K a Shifts

Cvitkovic, John P.; Pauplis, Connor D.; Kaminski, George A.

doi:10.1002/jcc.25826

Abstract MXenes, a new class of 2D transition metal carbides, nitrides, and carbonitrides, have attracted much attention due to their outstanding properties. Here, we report the broadband spatial self‐phase modulation of Ti₂CT_xMXene nanosheets dispersed in deionized water in the visible to near‐infrared regime, highlighting the broadband nonlinear optical (NLO) response of Ti₂CT_xMXene. Using ultrafast pulsed laser excitation, the nonlinear refractive indexn₂and the third‐order nonlinear susceptibilityof Ti₂CT_xMXene were measured to be ∼10⁻¹³m²/W and ∼ 10⁻¹⁰esu, respectively. Leveraging the large optical nonlinearity of Ti₂CT_xMXene, an all‐optical modulator in the visible regime was fabricated based on the spatial cross‐phase modulation effect. This work suggests that 2D MXenes are ideal broadband NLO materials with excellent prospects in NLO applications. image

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