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  1. Article ; Online: Q&As with Sharon Hammes-Schiffer.

    Hammes-Schiffer, Sharon / Ahmed, Farooq

    Proceedings of the National Academy of Sciences of the United States of America

    2016  Volume 113, Issue 1, Page(s) 8–9

    Language English
    Publishing date 2016-01-05
    Publishing country United States
    Document type Interview
    ZDB-ID 209104-5
    ISSN 1091-6490 ; 0027-8424
    ISSN (online) 1091-6490
    ISSN 0027-8424
    DOI 10.1073/pnas.1523055113
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1148: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article ; Online: Introducing Virtual Thematic Issues for

    Hammes-Schiffer, Sharon

    Chemical reviews

    2023  Volume 123, Issue 16, Page(s) 9719

    Language English
    Publishing date 2023-08-23
    Publishing country United States
    Document type Editorial
    ZDB-ID 207949-5
    ISSN 1520-6890 ; 0009-2665
    ISSN (online) 1520-6890
    ISSN 0009-2665
    DOI 10.1021/acs.chemrev.3c00518
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Reviews to Build a Career On: Selections from the

    Hammes-Schiffer, Sharon

    Chemical reviews

    2023  Volume 123, Issue 8, Page(s) 4185–4187

    Language English
    Publishing date 2023-04-18
    Publishing country United States
    Document type Editorial
    ZDB-ID 207949-5
    ISSN 1520-6890 ; 0009-2665
    ISSN (online) 1520-6890
    ISSN 0009-2665
    DOI 10.1021/acs.chemrev.3c00205
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Exploring Proton-Coupled Electron Transfer at Multiple Scales.

    Hammes-Schiffer, Sharon

    Nature computational science

    2023  Volume 3, Issue 4, Page(s) 291–300

    Abstract: The coupling of electron and proton transfer is critical for chemical and biological processes spanning a wide range of length and time scales and often occurring in complex environments. Thus, diverse modeling strategies, including analytical theories, ... ...

    Abstract The coupling of electron and proton transfer is critical for chemical and biological processes spanning a wide range of length and time scales and often occurring in complex environments. Thus, diverse modeling strategies, including analytical theories, quantum chemistry, molecular dynamics, and kinetic modeling, are essential for a comprehensive understanding of such proton-coupled electron transfer reactions. Each of these computational methods provides one piece of the puzzle, and all these pieces must be viewed together to produce the full picture.
    Language English
    Publishing date 2023-04-06
    Publishing country United States
    Document type Journal Article
    ISSN 2662-8457
    ISSN (online) 2662-8457
    DOI 10.1038/s43588-023-00422-5
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  5. Article ; Online: Theoretical perspectives on non-Born-Oppenheimer effects in chemistry.

    Hammes-Schiffer, Sharon

    Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

    2022  Volume 380, Issue 2223, Page(s) 20200377

    Abstract: The Born-Oppenheimer approximation, which assumes that the electrons respond instantaneously to the motion of the nuclei, breaks down for a wide range of chemical and biological processes. The rate constants of such nonadiabatic processes can be ... ...

    Abstract The Born-Oppenheimer approximation, which assumes that the electrons respond instantaneously to the motion of the nuclei, breaks down for a wide range of chemical and biological processes. The rate constants of such nonadiabatic processes can be calculated using analytical theories, and the real-time nonequilibrium dynamics can be described using numerical atomistic simulations. The selection of an approach depends on the desired balance between accuracy and efficiency. The computational expense of generating potential energy surfaces on-the-fly often favours the use of approximate, robust and efficient methods such as trajectory surface hopping for large, complex systems. The development of formally exact non-Born-Oppenheimer methods and the exploration of well-defined approximations to such methods are critical for providing benchmarks and preparing for the next generation of faster computers. Thus, the parallel development of rigorous but computationally expensive methods and more approximate but computationally efficient methods is optimal. This Perspective briefly summarizes the available theoretical and computational non-Born-Oppenheimer methods and presents examples illustrating how analytical theories and nonadiabatic dynamics simulations can elucidate the fundamental principles of chemical and biological processes. These examples also highlight how theoretical calculations are able to guide the interpretation of experimental data and provide experimentally testable predictions for nonadiabatic processes. This article is part of the theme issue 'Chemistry without the Born-Oppenheimer approximation'.
    MeSH term(s) Electrons
    Language English
    Publishing date 2022-03-28
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 208381-4
    ISSN 1471-2962 ; 0080-4614 ; 0264-3820 ; 0264-3952 ; 1364-503X
    ISSN (online) 1471-2962
    ISSN 0080-4614 ; 0264-3820 ; 0264-3952 ; 1364-503X
    DOI 10.1098/rsta.2020.0377
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Squeezed Protons and Infrared Plasmonic Resonance Energy Transfer.

    Li, Tao E / Paenurk, Eno / Hammes-Schiffer, Sharon

    The journal of physical chemistry letters

    2024  Volume 15, Issue 3, Page(s) 751–757

    Abstract: Unusual nuclear quantum effects may emerge near noble metal nanostructures such as squeezed vibrational states in molecular junctions and plasmonic resonance energy transfer in the infrared domain. Herein, nuclear quantum effects near heavy metals are ... ...

    Abstract Unusual nuclear quantum effects may emerge near noble metal nanostructures such as squeezed vibrational states in molecular junctions and plasmonic resonance energy transfer in the infrared domain. Herein, nuclear quantum effects near heavy metals are studied by nuclear-electronic orbital density functional theory (NEO-DFT) with an effective core potential. For a quantum proton sandwiched between a pair of gold tips modeled by two Au
    Language English
    Publishing date 2024-01-16
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.3c03112
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Probing Nonadiabaticity of Proton-Coupled Electron Transfer in Ribonucleotide Reductase.

    Zhong, Jiayun / Soudackov, Alexander V / Hammes-Schiffer, Sharon

    The journal of physical chemistry letters

    2024  Volume 15, Issue 6, Page(s) 1686–1693

    Abstract: The enzyme ribonucleotide reductase, which is essential for DNA synthesis, initiates the conversion of ribonucleotides to deoxyribonucleotides via radical transfer over a 32 Å pathway composed of proton-coupled electron transfer (PCET) reactions. ... ...

    Abstract The enzyme ribonucleotide reductase, which is essential for DNA synthesis, initiates the conversion of ribonucleotides to deoxyribonucleotides via radical transfer over a 32 Å pathway composed of proton-coupled electron transfer (PCET) reactions. Previously, the first three PCET reactions in the α subunit were investigated with hybrid quantum mechanical/molecular mechanical (QM/MM) free energy simulations. Herein, the fourth PCET reaction in this subunit between C439 and guanosine diphosphate (GDP) is simulated and found to be slightly exoergic with a relatively high free energy barrier. To further elucidate the mechanisms of all four PCET reactions, we analyzed the vibronic and electron-proton nonadiabaticities. This analysis suggests that interfacial PCET between Y356 and Y731 is vibronically and electronically nonadiabatic, whereas PCET between Y731 and Y730 and between C439 and GDP is fully adiabatic and PCET between Y730 and C439 is in the intermediate regime. These insights provide guidance for selecting suitable rate constant expressions for these PCET reactions.
    MeSH term(s) Protons ; Ribonucleotide Reductases/metabolism ; Electrons ; Electron Transport
    Chemical Substances Protons ; Ribonucleotide Reductases (EC 1.17.4.-)
    Language English
    Publishing date 2024-02-05
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.3c03552
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Virtual Issue on Proton Transfer.

    Hammes-Schiffer, Sharon

    The journal of physical chemistry. B

    2021  Volume 125, Issue 15, Page(s) 3725–3726

    MeSH term(s) Protons
    Chemical Substances Protons
    Language English
    Publishing date 2021-04-22
    Publishing country United States
    Document type Editorial
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.1c01929
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Nuclear-electronic orbital methods: Foundations and prospects.

    Hammes-Schiffer, Sharon

    The Journal of chemical physics

    2021  Volume 155, Issue 3, Page(s) 30901

    Abstract: The incorporation of nuclear quantum effects and non-Born-Oppenheimer behavior into quantum chemistry calculations and molecular dynamics simulations is a longstanding challenge. The nuclear-electronic orbital (NEO) approach treats specified nuclei, ... ...

    Abstract The incorporation of nuclear quantum effects and non-Born-Oppenheimer behavior into quantum chemistry calculations and molecular dynamics simulations is a longstanding challenge. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons, quantum mechanically on the same level as the electrons with wave function and density functional theory methods. This approach inherently includes nuclear delocalization and zero-point energy in molecular energy calculations, geometry optimizations, reaction paths, and dynamics. It can also provide accurate descriptions of excited electronic, vibrational, and vibronic states as well as nuclear tunneling and nonadiabatic dynamics. Nonequilibrium nuclear-electronic dynamics simulations beyond the Born-Oppenheimer approximation can be used to investigate a wide range of excited state processes. This Perspective provides an overview of the foundational NEO methods and enumerates the prospects for using these methods as building blocks for future developments. The conceptual simplicity and computational efficiency of the NEO approach will enhance its accessibility and applicability to diverse chemical and biological systems.
    Language English
    Publishing date 2021-07-22
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0053576
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Publisher's Note: "Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods" [J. Chem. Phys. 157, 074104 (2022)].

    Pavošević, Fabijan / Hammes-Schiffer, Sharon

    The Journal of chemical physics

    2022  Volume 157, Issue 13, Page(s) 139901

    Language English
    Publishing date 2022-08-28
    Publishing country United States
    Document type Published Erratum
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0124697
    Database MEDical Literature Analysis and Retrieval System OnLINE

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