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Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost
(Royal Society of Chemistry (RSC), 2022)
<jats:p>We demonstrate that cancellation in multi-reference effect outweighs accumulation in evaluating chemical properties. We combine transfer learning and uncertainty quantification for accelerated data acquisition with ...
Molten ionic oxides for CO2 capture at medium to high temperatures
(Royal Society of Chemistry (RSC), 2019)
The development of efficient low cost CO2 capture systems is a critical challenge for mitigating climate change while meeting global energy demand. Herein, we demonstrate the first liquid absorbents for CO2 capture at ...
Complex DNA knots detected with a nanopore sensor
(Springer Science and Business Media LLC, 2019-10-02)
Equilibrium knots are common in biological polymers—their prevalence, size distribution, structure, and dynamics have been extensively studied, with implications to fundamental biological processes and DNA sequencing ...
Designing yeast as plant-like hyperaccumulators for heavy metals
(Springer Science and Business Media LLC, 2019-11-08)
Hyperaccumulators typically refer to plants that absorb and tolerate elevated amounts of heavy metals. Due to their unique metal trafficking abilities, hyperaccumulators are promising candidates for bioremediation applications. ...
The hidden structure of human enamel
(Springer Science and Business Media LLC, 2019-09-26)
Enamel is the hardest and most resilient tissue in the human body. Enamel includes morphologically aligned, parallel, ∼50 nm wide, microns-long nanocrystals, bundled either into 5-μm-wide rods or their space-filling interrod. ...
Chemically active nanodroplets in a multi-component fluid
(Royal Society of Chemistry (RSC), 2019-07)
We introduce a model of chemically active particles of a multi-component fluid that can change their interactions with other particles depending on their state. Since such switching of interactions can only be maintained ...
Reactive metabolite production is a targetable liability of glycolytic metabolism in lung cancer
(Springer Science and Business Media LLC, 2019-12)
Increased glucose uptake and metabolism is a prominent phenotype of most cancers, but efforts to clinically target this metabolic alteration have been challenging. Here, we present evidence that lactoylglutathione (LGSH), ...
Aristolochic Acids as Persistent Soil Pollutants: Determination of Risk for Human Exposure and Nephropathy from Plant Uptake
(American Chemical Society (ACS), 2018-10-05)
Exposure to aristolochic acids (AAs) from Aristolochia plants is one of the major global causes of nephropathy, including Balkan endemic nephropathy (BEN); renal failure; and urothelial cancer. The high incidence of BEN ...
Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning
(American Chemical Society (ACS), 2023-07-24)
Chemical control of spin–lattice relaxation to discover a room temperature molecular qubit
(Royal Society of Chemistry (RSC), 2022)
Elucidating the role of specific vibrational modes in spin lattice relaxation is a key step to designing room temperature qubits. We executed an experimental and theoretical study on a series of Cu<jats:sup>2+</jats:sup> ...