Peter J. Rossky's research while affiliated with Rice University and other places

... The study confirmed that hot carrier generation within a plasmonic metal is directly correlated to the volume integration of |E| 2 within the electron mean free path of the metal. The same idea can also be applied to Al@Cu 2 O core-shell nanoparticles for reverse water-gas shift, Al-Pd antenna-reactors for H 2 dissociation and C-F activation, and solvated electrons from Au and Ag nanoparticles [5,[102][103][104]. There are many publications which correlate absorption or extinction crosssections with wavelength-dependent reactivity, especially when the classic absorption cross-section is very close to its extinction cross-section in Au nanoparticles [31,53,58,62]. ...

... Our investigations also unveil the formation of a charge-transfer complex in tryptamine-derived isocyanides induced by aggregation instead of intramolecular charge transfer. [8][9][10][11][12] ...

... [1d,2,4] Furthermore, orthogonal analytical techniques like the UV/Vis have comparative advantages such as (1) providing direct information about the NP's molar concentration and optical activity through its absorbance, (2) indicating the samples' homogeneity via the full-width half maximum FWHM and, (3) high applicability to dynamic processes such as NP synthesis. Thus far, proofof-concept work using extinction spectra and ML is limited to the prediction of size and size distribution of purified and homogeneous Au nanospheres (NSs) and nanowires (NWs), with error rates of < 10 %. [5] These purified NPs have simple morphologies exhibiting only one or two LSPR modes. Critically, they do not reflect the actual conditions of inherent shape anisotropies found in as-synthesized NP mixtures. ...

... As an irreplaceable analysis means, ion chromatography (IC) has become indispensable for the separation and detection of various ionizable chemicals (anionic compounds especially) in scientific research, industry area, and quality administration [1][2][3]. As the principal role in IC separation, the stationary phase attracted increasing attentions in last decades [4]. ...

... The work in [22] further applied kernel support vector machines (kernel SVMs) to deal with non-linear relationships between polymer sequences and their properties, achieving great predictive performance. For deep learning examples, the work in [35] predicted mechanical properties of polymer-carbon nanotube surfaces using convolutional neural networks (CNNs) while recurrent neural networks (RNNs) were also used in [40,51] to learn the latent relationships between polymer sequences and their properties. However, all these prediction methods are significantly limited by the scarcity of high-quality polymer property data. ...

... This conformation can be transferred to the solid state, and can in turn subtly change the electronic properties in the bulk. [11,12] For several (co-)polymers a planarising effect of alkyl side chains on the backbone has been reported, with the effect depending on the position of the alkyl groups. [13][14][15][16][17] In particular, long side chains were suggested to enhance planarity and thus packing in films. ...

... 66,67 As discussed in detail in the original studies, both TTM-nrg 55,56 and MB-nrg 57,58 PEFs are derived from Eq. (1) and use the MBpol PEF for representing water-water interactions. 52-54 MB-pol has been shown by us and others to correctly reproduce the properties of water, 66,68 from small clusters in the gas phase [69][70][71][72][73][74][75][76][77][78][79][80] to liquid water, 81-87 the air/water interface, [88][89][90][91][92] and ice. [93][94][95][96] In the TTM-nrg PEFs, all ion-water many-body contributions, i.e., ε 2B to ε NB , are described by an implicit NB term represented by classical polarization. ...

... The analysis of structural determinants of high FQY for designing the improved FP involves diverse methodological arsenal [5,12]. Its tools are molecular modeling [13][14][15][16], structural analysis [8,[17][18][19], directed evolution of proteins [20,21] and the studies of isolated chromophores [9,[22][23][24]. The combination of the above approaches proves to be especially effective, in some cases allowing the building of generalized models of function of a particular type of chromophore [9,10,25]. ...

... Path integral molecular dynamics (PIMD) simulations allow NQEs to be exactly included in the calculation of static equilibrium properties, such as QKEs and fractionation ratios, on a given potential energy surface. [35][36][37] Recent studies have combined path integral simulations and empirical fixed charge force fields to assess how NQEs affect the hydrogen bond and water exchange dynamics around monatomic alkali and halide ions, 38,39 the kinetic energy changes they engender in the water molecules around them, 39,40 and the effect of these changes on the fractionation ratios and infrared absorption spectra of the aqueous solutions. 40 In this work, we perform ab initio path integral molecular dynamics (AI-PIMD) simulations, which provide a quantum mechanical description of both the electrons and nuclei, of liquid water and aqueous solutions containing the monatomic Na + and Cl − ions and the polyatomic HPO 2− 4 ion. ...

... In 1990, Coe et al. (4) studied vertical electron binding energies (VBEs; the peak energy of eBE distribution) of water cluster anions generated in molecular beams and predicted the VBE of e aq − in bulk water to be 3.3 eV. However, it is still debated whether an excess electron is internally bound or trapped on the surface of these clusters (5)(6)(7). If the latter, the VBE predicted using clusters must be incorrect. ...