Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches

Autor: Kyle Rollin, J. A. Sheehy, P. W. Langhoff, Jiabo Li, Jeffrey Mills, Michal Ben-Nun, Carl Winstead, Robert J. Hinde, Michael W. J. Bromley, Jerry A. Boatz

Publikováno v: The Journal of Physical Chemistry B. 120:8321-8337

Continuing attention has addressed incorportation of the electronically dynamical attributes of biomolecules in the largely static first-generation molecular-mechanical force fields commonly employed in molecular-dynamics simulations. We describe her

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::591c69025732d16bf74cf950b657d67f
https://doi.org/10.1021/acs.jpcb.6b02021

Atomic Spectral-Product Representations of Molecular Electronic Structure: Metric Matrices and Atomic-Product Composition of Molecular Eigenfunctions

Autor: J. D. Mills, P. W. Langhoff, Carl Winstead, Robert J. Hinde, G. A. Gallup, M. Ben-Nun, J. A. Boatz

Publikováno v: The Journal of Physical Chemistry A. 113:7687-7697

Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cf37e8743b90470dd41c037a79e3957
https://doi.org/10.1021/jp901427x

Dynamics of the Dissociating Uracil Anion Following Resonant Electron Attachment

Autor: Carl Winstead, Yu Kawarai, Daniel Slaughter, Yoshiro Azuma, Thorsten Weber, Ali Belkacem, Vincent McKoy

Publikováno v: Kawarai, Yu; Weber, Thorsten; Azuma, Yoshiro; Winstead, Carl; McKoy, Vincent; Belkacem, Ali; et al.(2014). Dynamics of the Dissociating Uracil Anion Following Resonant Electron Attachment. The Journal of Physical Chemistry Letters, 5(21). Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/49x0p8hd

We report a combined experimental and theoretical investigation of dissociative electron attachment (DEA) to the nucleobase uracil. Using ion momentum imaging experiments employing a DEA reaction microscope we have measured 3-dimensional momentum dis

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e042ac9073bb8fd42c213a9ef615df12
https://pubmed.ncbi.nlm.nih.gov/26278760

Low-energy elastic electron scattering from isobutanol and related alkyl amines

Autor: C. Navarro, Márcio H. F. Bettega, Carl Winstead, Murtadha A. Khakoo, F. M. Silva, Kamil Fedus, Vincent McKoy, Leigh Hargreaves

Publikováno v: Physical Review A. 90

Normalized experimental differential and integral cross sections for vibrationally elastic scattering of low-energy electrons from isobutanol (C_4H_9OH)are presented. The differential cross sections are measured at incident energies from 1 to 100 eV

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9560df46e17006be0fe30a1b538d663c
https://doi.org/10.1103/physreva.90.032708

Parallel computational studies of electron–molecule collisions

Autor: Vincent McKoy, Carl Winstead

Publikováno v: Computer Physics Communications. 128:386-398

Molecular electronic structure calculations involving unbound or scattering states occupy a small but important territory adjacent to the broader field of computational chemistry. Besides providing fundamental scientific insights, such calculations c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::85fd0b8146369e3cbd3d566f51fbc048
https://doi.org/10.1016/s0010-4655(00)00066-7