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1by Ballantyne, JohnSubjects: “...Quantum Mechanics with Molecular Mechanics...”
Published 2023
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2by Ballantyne, JohnSubjects: “...Quantum Mechanics with Molecular Mechanics...”
Published 2023
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3“... tleap from the AMBER software package. All the geometries were optimized using the hybrid quantum...”
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4by Sandra Mous (11741570), Saumik Sen (11741213), Igor Schapiro (6805640), Przemyslaw Nogly (2816128)“... tleap from the AMBER software package. All the geometries were optimized using the hybrid quantum...”
Published 2021
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5“... tleap from the AMBER software package. All the geometries were optimized using the hybrid quantum...”
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6by Miquel À. Galmés (11054246), Alexander R. Nödling (4731036), Louis Luk (4048540), Katarzyna Świderek (1473364), Vicent Moliner (1303953)“..., combining multiscale quantum mechanics/molecular mechanics (QM/MM) simulations, deep machine learning...”
Published 2021
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7by Miquel À. Galmés (11054246), Alexander R. Nödling (4731036), Louis Luk (4048540), Katarzyna Świderek (1473364), Vicent Moliner (1303953)“..., combining multiscale quantum mechanics/molecular mechanics (QM/MM) simulations, deep machine learning...”
Published 2021
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8“... with approximate rotational barriers is provided. At the semiempirical and quantum mechanical levels, raw ORCA...”
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9“... with approximate rotational barriers is provided. At the semiempirical and quantum mechanical levels, raw ORCA...”
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Dataset