Search Results - Gherib, Rami

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  1. 1
    Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis

    Multi-scale computational enzymology: enhancing our understanding of enzymatic catalysis by Gherib, Rami, Dokainish, Hisham M, Gauld, James W

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  2. 2
    Thawed Gaussian Wavepacket Dynamics with Δ‑Machine-Learned Potentials

    Thawed Gaussian Wavepacket Dynamics with Δ‑Machine-Learned Potentials by Gherib, Rami, Ryabinkin, Ilya G., Genin, Scott N.

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  3. 3
    On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra

    On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra by Gherib, Rami, Genin, Scott N., Ryabinkin, Ilya G.

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  4. 4
    Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects

    Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects by Gherib, Rami, Ryabinkin, Ilya G, Izmaylov, Artur F

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  5. 5
    On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods

    On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods by Gherib, Rami, Ye, Liyuan, Ryabinkin, Ilya G., Izmaylov, Artur F.

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  6. 6
    Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study

    Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study by Bushnell, Eric A. C, Gherib, Rami, Gauld, James W

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  7. 7
    An Active Site Water Broadens Substrate Specificity in S‑Ribosylhomocysteinase (LuxS): A Docking, MD, and QM/MM Study

    An Active Site Water Broadens Substrate Specificity in S‑Ribosylhomocysteinase (LuxS): A Docking, MD, and QM/MM Study by Huang, WenJuan, Gherib, Rami, Gauld, James W

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  8. 8
    On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra

    On the Importance of Well-Defined Thermal Correlation Functions in Simulating Vibronic Spectra by Gherib, Rami, Genin, Scott N, Ryabinkin, Ilya G

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  9. 9
    Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes

    Thawed Gaussian wave packet dynamics: a critical assessment of three propagation schemes by Ryabinkin, Ilya G, Gherib, Rami, Genin, Scott N

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  10. 10
    Thawed Gaussian wavepacket dynamics with \(\Delta\)-machine learned potentials

    Thawed Gaussian wavepacket dynamics with \(\Delta\)-machine learned potentials by Gherib, Rami, Ryabinkin, Ilya G, Genin, Scott N

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  11. 11
    On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods

    On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods by Gherib, Rami, Ye, Liyuan, Ryabinkin, Ilya G, Izmaylov, Artur F

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  12. 12
    Why do mixed quantum-classical methods describe short-time dynamics through conical intersections so well? Analysis of geometric phase effects

    Why do mixed quantum-classical methods describe short-time dynamics through conical intersections so well? Analysis of geometric phase effects by Gherib, Rami, Ryabinkin, Ilya G, Izmaylov, Artur F

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