Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework

Begam, Khadiza; Cohen, Lilian; Goobes, Gil; Dunietz, Barry D.

doi:10.1021/acs.jctc.2c00275

Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework

Journal Article · 05 August 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00275· OSTI ID:1977933

Begam, Khadiza ^[1]; Cohen, Lilian ^[2]; Goobes, Gil ^[2]; ^[3]

Department of Physics, Kent State University, Kent, Ohio 44242, United States
Department of Chemistry and Institute for Nanotechnology and Advanced Materials Bar Ilan University, Ramat Gan 5290002, Israel
Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States

Not provided.

Research Organization:: Kent State Univ., Kent, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0016501

OSTI ID:: 1977933

Journal Information:: Journal of Chemical Theory and Computation, Vol. 18, Issue 9; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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