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  1. Article ; Online: Autobiography of Emily A. Carter.

    Carter, Emily A

    The journal of physical chemistry. A

    2021  Volume 125, Issue 8, Page(s) 1671–1679

    Language English
    Publishing date 2021-03-30
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.0c10044
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations.

    Boyn, Jan-Niklas / Carter, Emily A

    Journal of the American Chemical Society

    2023  Volume 145, Issue 37, Page(s) 20462–20472

    Abstract: The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular ... ...

    Abstract The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular relevance in light of recent advancements in the development of carbon capture techniques that rely on mineralization for long-term carbon storage. Specifically, dehydration of Ca
    Language English
    Publishing date 2023-09-06
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.3c06182
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 55/32: Show issues
    Z 7.3: Show issues

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  3. Article ; Online: Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations.

    Boyn, Jan-Niklas / Carter, Emily A

    The journal of physical chemistry. B

    2023  Volume 127, Issue 50, Page(s) 10824–10832

    Abstract: The carbonate minerals of Ca and Mg are abundant throughout the lithosphere and have recently garnered significant research interest as possible long-term carbon sinks in the sequestration of atmospheric carbon dioxide. Nonetheless, an understanding of ... ...

    Abstract The carbonate minerals of Ca and Mg are abundant throughout the lithosphere and have recently garnered significant research interest as possible long-term carbon sinks in the sequestration of atmospheric carbon dioxide. Nonetheless, an understanding of the atomic-level processes comprising their mineralization remains limited. Here, we characterize and contrast the mechanisms of contact ion-pair formation in aqueous Ca and Mg carbonate systems, which represents the most fundamental step leading to the formation of their mineral solids. Utilizing multilevel embedded correlated wavefunction-based ab initio molecular dynamics/quantum mechanics simulations, we characterize not only the dynamics of these processes but also factors arising from the electronic structure of the involved species, revealing further details of the fundamentally different mechanisms for the interconversion between the contact ion-pairs and solvent-shared ion-pairs of Ca versus Mg carbonate.
    Language English
    Publishing date 2023-12-12
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.3c05369
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Introducing the embedded random phase approximation: H2 dissociative adsorption on Cu(111) as an exemplar.

    Wei, Ziyang / Martirez, John Mark P / Carter, Emily A

    The Journal of chemical physics

    2023  Volume 159, Issue 19

    Abstract: The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is ... ...

    Abstract The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is substantially more than DFT, especially when aiming to study extended surfaces. Properly accounting for sufficient surface ensemble size, Brillouin zone sampling, and vacuum separation of periodic images in standard periodic-planewave-based DFT code raises the cost to achieve converged results. Here, we show that sub-system embedding schemes enable use of the RPA for modeling heterogeneous reactions at reduced computational cost. We explore two different embedded RPA (emb-RPA) approaches, periodic emb-RPA and cluster emb-RPA. We use the (experimentally and theoretically) well-studied H2 dissociative adsorption on Cu(111) as our exemplar, and first perform full periodic RPA calculations as a benchmark. The full RPA results match well the semi-empirical barrier fit to experimental observables and others derived from high-level computations, e.g., from recent embedded n-electron valence second order perturbation theory [Zhao et al., J. Chem. Theory Comput. 16(11), 7078-7088 (2020)] and quantum Monte Carlo [Doblhoff-Dier et al., J. Chem. Theory Comput. 13(7), 3208-3219 (2017)] simulations. Among the two emb-RPA approaches tested, the cluster emb-RPA accurately reproduces the energy profile (maximum error of 50 meV along the reaction pathway) while reducing the computational cost by approximately two orders of magnitude. We therefore expect that the embedded cluster approach will enable wider RPA implementation in heterogeneous catalysis.
    Language English
    Publishing date 2023-11-13
    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 10.1063/5.0181229
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  5. Article ; Online: Solvent Dynamics Are Critical to Understanding Carbon Dioxide Dissolution and Hydration in Water.

    Martirez, John Mark P / Carter, Emily A

    Journal of the American Chemical Society

    2023  Volume 145, Issue 23, Page(s) 12561–12575

    Abstract: Simulations of carbon dioxide ( ... ...

    Abstract Simulations of carbon dioxide (CO
    Language English
    Publishing date 2023-06-05
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.3c01283
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 55/32: Show issues
    Z 7.3: Show issues

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  6. Article ; Online: A Tribute to Michael R. Berman.

    Carter, Emily A / Johnson, Mark A / Leone, Stephen R

    The journal of physical chemistry. B

    2023  Volume 127, Issue 24, Page(s) 5371–5373

    Language English
    Publishing date 2023-06-22
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.3c03044
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: A Tribute to Michael R. Berman.

    Carter, Emily A / Johnson, Mark A / Leone, Stephen R

    The journal of physical chemistry. A

    2023  Volume 127, Issue 24, Page(s) 5083–5085

    Language English
    Publishing date 2023-06-16
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c03071
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Electrochemical Hydrogenation of CO on Cu(100): Insights from Accurate Multiconfigurational Wavefunction Methods.

    Zhao, Qing / Martirez, John Mark P / Carter, Emily A

    The journal of physical chemistry letters

    2022  Volume 13, Issue 44, Page(s) 10282–10290

    Abstract: Copper (Cu) remains the most efficacious electrocatalyst for electrochemical ... ...

    Abstract Copper (Cu) remains the most efficacious electrocatalyst for electrochemical CO
    MeSH term(s) Catalysis ; Hydrogenation ; Electrodes ; Electron Transport ; Copper ; Protons
    Chemical Substances Copper (789U1901C5) ; Protons
    Language English
    Publishing date 2022-10-28
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.2c02444
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Charting C-C coupling pathways in electrochemical CO

    Zhao, Qing / Martirez, John Mark P / Carter, Emily A

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

    2022  Volume 119, Issue 44, Page(s) e2202931119

    Abstract: The electrochemical ... ...

    Abstract The electrochemical CO
    MeSH term(s) Carbon Dioxide/metabolism ; Catalysis ; Copper/chemistry ; Electrochemistry ; Carbon
    Chemical Substances Carbon Dioxide (142M471B3J) ; Copper (789U1901C5) ; Carbon (7440-44-0)
    Language English
    Publishing date 2022-10-28
    Publishing country United States
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 209104-5
    ISSN 1091-6490 ; 0027-8424
    ISSN (online) 1091-6490
    ISSN 0027-8424
    DOI 10.1073/pnas.2202931119
    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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  10. Article ; Online: Revisiting Competing Paths in Electrochemical CO

    Zhao, Qing / Carter, Emily A

    Journal of chemical theory and computation

    2020  Volume 16, Issue 10, Page(s) 6528–6538

    Abstract: We re-evaluate two key steps in the mechanism of ... ...

    Abstract We re-evaluate two key steps in the mechanism of CO
    Language English
    Publishing date 2020-09-08
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.0c00583
    Database MEDical Literature Analysis and Retrieval System OnLINE

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