Výsledky vyhledávání - "Elvis Maradzike"

Reduced Density Matrix-Driven Complete Active Apace Self-Consistent Field Corrected for Dynamic Correlation from the Adiabatic Connection

Autor: Michał Hapka, Katarzyna Pernal, A. Eugene DePrince, Elvis Maradzike

Publikováno v: Journal of Chemical Theory and Computation. 16:4351-4360

The recently proposed multireference adiabatic connection (AC) formalism [Pernal, Phys. Rev. Lett. 120, 013001 (2018)] is applied to recover dynamic electron correlation effects lacking in variational two-electron reduced density matrix (v2RDM)-drive

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::436701b4203cd40723344621e4ffeed1
https://doi.org/10.1021/acs.jctc.0c00324

Zobrazit plný text záznamu

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

Autor: Jens Glaser, Ada Sedova, Stephanie Galanie, Daniel W. Kneller, Russell B. Davidson, Elvis Maradzike, Sara Del Galdo, Audrey Labbé, Darren J. Hsu, Rupesh Agarwal, Dmytro Bykov, Arnold Tharrington, Jerry M. Parks, Dayle M. A. Smith, Isabella Daidone, Leighton Coates, Andrey Kovalevsky, Jeremy C. Smith

Publikováno v: ACS pharmacologytranslational science. 5(4)

Inhibition of the SARS-CoV-2 main protease (M

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6b2d3a49d4a229649222e5d9c6d78a7d
https://pubmed.ncbi.nlm.nih.gov/35434531

Zobrazit plný text záznamu

Radical Dimerization in a Plastic Organic Crystal Leads to Structural and Magnetic Bistability with Wide Thermal Hysteresis

Autor: Stephen Hill, Minyoung Jo, Chongin Pak, Richard T. Oakley, Jeff Lengyel, Ivan Hung, Samuel M. Greer, Yan-Yan Hu, Alexander S. Filatov, Johannes McKay, Michael Shatruk, Elvis Maradzike, Sebastian A. Stoian, Alina Dragulescu-Andrasi, Ashfia Huq, Kristina Lekin, A. Eugene DePrince, Xiang Li

Publikováno v: Journal of the American Chemical Society. 141:17989-17994

The nitroxyl radical 1-methyl-2-azaadamantane N-oxyl (Me-AZADO) exhibits magnetic bistability arising from a radical/dimer interconversion. The transition from the rotationally disordered paramagnetic plastic crystal, Me-AZADO, to the ordered diamagn

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d8f1dce4ea7b66d8ccda45d99d30289
https://doi.org/10.1021/jacs.9b09533

Zobrazit plný text záznamu

Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory

Autor: Gergely Gidofalvi, A. Eugene DePrince, Justin M. Turney, Elvis Maradzike, Henry F. Schaefer

Publikováno v: Journal of Chemical Theory and Computation. 13:4113-4122

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix (2-RDM)-driven complete active space self-consistent field (CASSCF) method. The active-space 2-RDM is determined using a semidefinite programing (SDP) algor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc851230a2a9be5f06f95dc0bf2e7e73
https://doi.org/10.1021/acs.jctc.7b00366

Zobrazit plný text záznamu

Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory

Autor: Evgeny Epifanovsky, Gergely Gidofalvi, A. Eugene DePrince, Lauren N. Koulias, J. Wayne Mullinax, Mohammad Mostafanejad, Elvis Maradzike

Publikováno v: Journal of chemical theory and computation. 15(11)

We present a heterogeneous central processing unit (CPU) + graphical processing unit (GPU) algorithm for the direct variational optimization of the two-electron reduced-density matrix (2RDM) under two-particle N-representability conditions. This vari

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ecc74cecd8ca1d50ca3453da6177d087
https://pubmed.ncbi.nlm.nih.gov/31553602

Zobrazit plný text záznamu

A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory

Autor: J. Wayne Mullinax, Elvis Maradzike, Lauren N. Koulias, Mohammad Mostafanejad, Evgeny Epifanovsky, Gergely Gidofalvi, Eugene DePrince

We present a heterogeneous CPU+GPU algorithm for the direct variational optimization of the two-electron reduced-density matrix (2RDM) under two-particle N-representability conditions. This variational 2RDM (v2RDM) approach is the driver for a polyno

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dbefd6143362c01393c85e6be163d0a
https://doi.org/10.26434/chemrxiv.9108527.v1

Zobrazit plný text záznamu

Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation

Autor: Elvis Maradzike, A. Eugene DePrince

Publikováno v: The Journal of Chemical Physics. 149:234101

The information contained within ground-state one- and two-electron reduced-density matrices (RDMs) can be used to compute wave functions and energies for electronically excited states through the extended random phase approximation (ERPA). The ERPA

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6eff8daa7299b9f19671e8bc90cb485
https://doi.org/10.1063/1.5048924

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání