Search Results - "Jelenfi, Dávid P."

Interpretation of molecular electron transport in ab initio many‐electron framework incorporating zero‐point nuclear motion effects by Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

“…A computational methodology, founded on chemical concepts, is presented for interpreting the role of nuclear motion in the electron transport through…”
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Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models by Shaalan Alag, Ahmed, Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

“…The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and…”
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First-principles interpretation of electron transport through single-molecule junctions using molecular dynamics of electron attached states by Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.

“…The electron transport through the single-molecule junction of benzene-1,4-diamine (BDA) is modelled using ab initio quantum-classical molecular dynamics of…”
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Polyaromatic hydrocarbons with an imperfect aromatic system as catalysts of interstellar H2 formation by Jelenfi, Dávid P., Schneiker, Anita, Tajti, Attila, Magyarfalvi, Gábor, Tarczay, György

“…Although H is the simplest and the most abundant molecule in the Universe, its formation in the interstellar medium, especially in the photodissociation…”
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A Landauer Formula for Bioelectronic Applications by Papp, Eszter, Jelenfi, Dávid P, Veszeli, Máté T, Vattay, Gábor

“…Recent electronic transport experiments using metallic contacts attached to proteins identified some "stylized facts", which contradict conventional wisdom…”
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Polyaromatic hydrocarbons with an imperfect aromatic system as catalysts of interstellar H 2 formation by Jelenfi, Dávid P., Schneiker, Anita, Tajti, Attila, Magyarfalvi, Gábor, Tarczay, György

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A Landauer Formula for Bioelectronic Applications by Papp, Eszter, Jelenfi, Dávid P, Veszeli, Máté T, Vattay, Gábor

“…Recent electronic transport experiments using metallic contacts attached to proteins identified some 'stylized facts' which contradict conventional wisdom that…”
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Polyaromatic Hydrocarbons with an Imperfect Aromatic System as Catalysts of Interstellar H$_{2}$ Formation by Jelenfi, David P, Schneiker, Anita, Tajti, Attila, Magyarfalvi, Gabor, Tarczay, Gyorgy

“…Although H$_{2}$ is the simplest and the most abundant molecule in the Universe, its formation in the interstellar medium, especially in the photodissociation…”
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Theory of chemical evolution of molecule compositions in the universe, in the Miller-Urey experiment and the mass distribution of interstellar and intergalactic molecules by Kauffman, Stuart A, Jelenfi, David P, Vattay, Gabor

“…Journal of Theoretical Biology 2019 Chemical evolution is essential in understanding the origins of life. We present a theory for the evolution of molecule…”
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