# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3102 Bioinformatics And Computational Biology

# keywords[]
1.1 Normal Biological Development And Functioning

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3404 Medicinal And Biomolecular Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
0202 Atomic, Molecular, Nuclear, Particle And Plasma Physics

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3403 Macromolecular And Materials Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# keywords[]
5102 Atomic, Molecular And Optical Physics

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
0306 Physical Chemistry (incl. Structural)

# educationAndTraining[].organization.label
The University of Texas at Austin - (Austin, Texas, United States)

# educationAndTraining[].organization.label
University of Wisconsin - Madison - (Madison, Wisconsin, United States)

# educationAndTraining[].organization.label
Harvard University - (Cambridge, Massachusetts, United States)

# publications[].label
Isomer-Specific Spectroscopy of Benzene-(H2O)n, n = 6,7: Benzene's Role in Reshaping Water's Three-Dimensional Networks.

# publications[].label
Mapping the frontiers of quinone stability in aqueous media: implications for organic aqueous redox flow batteries

# publications[].label
Modeling the CH Stretch Vibrational Spectroscopy of M(+)[Cyclohexane] (M = Li, Na, and K) Ions.

# publications[].label
Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

# publications[].label
Alkaline Quinone Flow Battery with Long Lifetime at pH 12

# publications[].label
Data-Driven Models for Predicting Intrinsically Disordered Protein Polymer Physics Directly from Composition or Sequence

# publications[].label
Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Energy Levels

# publications[].label
Infrared absorption of CH3O and CD3O radicals isolated in solid para-H2

# publications[].label
Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region.

# publications[].label
Precise Control of Thermal and Redox Properties of Organic HoleTransport Materials

# publications[].label
Design rules for high mobility xanthene-based hole transport materials.

# publications[].label
Attaching water clusters to aromatic solutes: Spectroscopic signatures of large amplitude motions and Fermi resonance in the OH stretch region

# publications[].label
Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

# publications[].label
Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

# publications[].label
Local Mode Approach to OH Stretch Spectra of Benzene-(H2O)n Clusters, n = 2-7.

# publications[].label
The role of the electrolyte in non-conjugated radical polymers for metal-free aqueous energy storage electrodes.

# publications[].label
Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

# publications[].label
Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

# publications[].label
Correction to "Extending the Lifetime of Organic Flow Batteries via Redox State Management".

# publications[].label
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach.

# publications[].label
HamLib: A library of Hamiltonians for benchmarking quantum algorithms   and hardware

# publications[].label
Coupling generative models to virtual screening: Application to organic redox flow batteries

# publications[].label
Molecular mechanism of rigidity- and planarity-promoted, state-dependent doping of conjugated ladder-type molecules

# publications[].label
Alkaline Quinone Flow Battery with Long Lifetime at pH 12 (vol 2, pg 1894, 2018)

# publications[].label
Accelerating Organic Electronic Materials Design with Low-Cost, Robust Molecular Reorganization Energy Predictions

# publications[].label
Data-driven models for predicting intrinsically disordered protein polymer physics directly from composition or sequence

# publications[].label
Extending the Lifetime of Organic Flow Batteries via Redox State Management.

# publications[].label
Using vibrational spectra to probe structure and local environment

# publications[].label
Near- and long-term quantum algorithmic approaches for vibrational spectroscopy

# publications[].label
Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries.

# publications[].label
Reorganization Energy Predictions with Graph Neural Networks Informed by Low-Cost Conformers.

# publications[].label
Discovery of organic flow battery electrolytes via a machine learning driven approach

# publications[].label
High-accuracy extrapolated ab initio thermochemistry of the vinyl, allyl, and vinoxy radicals.

# publications[].label
Solvent-Mediated Charge Transfer Dynamics of a Model Brown Carbon Aerosol Chromophore: Photophysics of 1-Phenylpyrrole Induced by Water Solvation.

# publications[].label
Conformation-specific spectroscopy of alkyl benzyl radicals: Effects of a radical center on the CH stretch infrared spectrum of an alkyl chain.

# publications[].label
Alkaline Benzoquinone Aqueous Flow Battery for Large-Scale Storage of Electrical Energy

# publications[].label
Water world: Understanding water's diverse interactions with solutes through single-conformation spectroscopy

# publications[].label
Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

# publications[].label
Generative Organic Electronic Molecular Design via Reinforcement Learning Integration with Quantum Chemistry: Tuning Singlet and Triplet Energy Levels

# publications[].label
Ladder-type conjugated molecules as robust multi-state single-molecule switches

# publications[].label
Alkyl CH stretch vibrations as a probe local environment

# publications[].label
Theoretical investigation of the ground state dissociation pathways of CH2NO2

# publications[].label
Robust chain aggregation of low-entropy rigid ladder polymers in solution

# publications[].label
Identifying the first folded alkylbenzene via ultraviolet, infrared, and Raman spectroscopy of pentylbenzene through decylbenzene.

# publications[].label
Charge Transfer in Spatially Defined Organic Radical Polymers

# publications[].label
Molecular Engineering of an Alkaline Naphthoquinone Flow Battery

# publications[].label
Active search for organic functional materials with artificial intelligence

# publications[].label
Fermi resonance effects in the vibrational spectroscopy of methyl and methoxy groups.

# publications[].label
Generative organic electronic molecular design informed by quantum chemistry

# publications[].label
Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene.

# publications[].label
Accelerating the discovery of materials for clean energy in the era of smart automation

# publications[].label
Excitonics: A Set of Gates for Molecular Exciton Processing and Signaling.

# publications[].label
Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

# publications[].label
Precise Control of Thermal and Redox Properties of Organic Hole-Transport Materials.

# publications[].label
A perturbative description of non-adiabatic effects in methoxy vibrations

# publications[].label
Generative organic electronic molecular design informed by quantum chemistry.

# publications[].label
Fingerprints of inter- and intramolecular hydrogen bonding in saligenin-water clusters revealed by mid- and far-infrared spectroscopy.

# publications[].label
Vibrational spectroscopy of benzene-(water)n clusters with n=3-7

# researcherOn[].label
Accelerating the Prediction and Analysis of Vibrational and Electronic Spectroscopy

# researcherOn[].awardedBy.label
Welch Foundation - (Houston, Texas, United States)

# researcherOn[].label
Collaborative Research: DMREF: Accelerated Design of Redox-Active Polymers for Metal-Free Batteries

# researcherOn[].awardedBy.label
National Science Foundation - (Arlington, Virginia, United States)

# researcherOn[].label
A-2049-20200401	Mapping the Structure and Formation of Aerosols Through Theoretical Spectroscopy and Multiscale Simulation

# researcherOn[].awardedBy.label
Welch Foundation - (Houston, Texas, United States)

# inTheNews[].label
Texas A&M researchers are discovering increased capacity in water-based batteries