Peter Rossky
· Harry C. & Olga K. Wiess Chair in Natural SciencesRice University · Chemistry
Active 1976–2026
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About
Peter Rossky holds the Harry C. & Olga K. Wiess Chair in Natural Sciences and is a Professor of Chemistry at Rice University. He is a member of the National Academy of Sciences. His research areas include Theory & Computation, Spectroscopy & Imaging. Further details about his background, specific contributions, or career history are not provided on the page.
Research topics
- Computer Science
- Artificial Intelligence
- Physics
- Biological system
- Materials science
- Optics
- Nanotechnology
- Optoelectronics
- Computational physics
- Chemistry
Selected publications
Proceedings of the National Academy of Sciences · 2018-02-26 · 56 citations
articleor 0.25 eV) red-shifted relative to P3HT despite a higher static and dynamic disorder in the former. We ascribe this red shift to a side-chain induced backbone planarization in PDOPT, supported by temperature-dependent ensemble PL spectroscopy. Our atomistic simulations reveal that the bulkier 2,5-dioctylphenyl side chains of PDOPT adopt a clear secondary helical structural motif and thus protect conjugation, i.e., enforce backbone planarity, whereas, for P3HT, this is not the case. These differ…
Proceedings of the National Academy of Sciences · 2020 · 50 citations
Senior authorCorrespondingback-mapping from coarse-grained to atomistic representations followed by spectral computation using quantum chemistry. Our approach is based on a generative deep-learning model: the long-short-term memory recurrent neural network (LSTM-RNN). The latter is suggested by the apparent similarity between natural languages and the mathematical structure of perturbative expansions of, in our case, excited-state energies perturbed by conformational fluctuations. We also use this model to explore the le…
Machine-Learned Decision Trees for Predicting Gold Nanorod Sizes from Spectra
The Journal of Physical Chemistry C · 2021 · 41 citations
Electron microscopy is often required to correlate the size and shape of plasmonic nanoparticles with their optical properties. Eliminating the need for electron microscopy is one crucial step toward in situ sensing applications, especially for complicated sample conditions such as during irreversible chemical reactions or when particles are embedded in a matrix. Here, we show that a machine learning decision tree can accurately predict gold nanorod dimensions over a wide range of sizes. The mod…
Mechanism for plasmon-generated solvated electrons
Proceedings of the National Academy of Sciences · 2023 · 35 citations
Solvated electrons are powerful reducing agents capable of driving some of the most energetically expensive reduction reactions. Their generation under mild and sustainable conditions remains challenging though. Using near-ultraviolet irradiation under low-intensity one-photon conditions coupled with electrochemical and optical detection, we show that the yield of solvated electrons in water is increased more than 10 times for nanoparticle-decorated electrodes compared to smooth silver electrode…
The Journal of Chemical Physics · 2018-02-23 · 29 citations
articleOpen accessBy combining path-integrals molecular dynamics simulations with the accurate MB-pol potential energy surface, we investigate the role of alternative potential models on isotopic fractionation ratios between H and D atoms at dangling positions in water clusters at low temperatures. Our results show clear stabilizations of the lighter isotope at dangling sites, characterized by free energy differences ΔG that become comparable to or larger than kBT for temperatures below ∼75 K. The comparison betw…
Recent grants
QUANTUM SIMULATION OF CHEMICAL DYNAMICS IN CONDENSED PHASES
NSF · $311k · 2015–2017
Quantum Simulation of Chemical Dynamics in Condensed Phases
NSF · $438k · 2006–2010
NSF · $420k · 2009–2013
Frequent coauthors
- 57 shared
Pablo G. Debenedetti
Princeton University
- 49 shared
Nicolás Giovambattista
The Graduate Center, CUNY
- 34 shared
László Túri
Eötvös Loránd University
- 30 shared
Keith P. Johnston
The University of Texas at Austin
- 25 shared
Andrew L. Ferguson
University of Chicago
- 25 shared
Athanassios Z. Panagiotopoulos
- 21 shared
Daniel Laría
University of Buenos Aires
- 21 shared
Paul F. Barbara
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