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of 180
pro vyhledávání: '"Filipp Furche"'
Libkrylov: A modular open‐source software library for extremely large on‐the‐fly matrix computations
Autor:
Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje’ George, Ziyue Shen, Filipp Furche
Publikováno v:
Journal of Computational Chemistry. 44:1105-1118
Publikováno v:
Inorganic Chemistry. 62:706-714
The sterically bulky aryloxide ligand OAr* (OAr* =
Autor:
Amanda B. Chung, Dmitrij Rappoport, Joseph W. Ziller, Roger E. Cramer, Filipp Furche, William J. Evans
Publikováno v:
Journal of the American Chemical Society. 144:17064-17074
Autor:
Krishnendu Kundu, Jessica R. K. White, Samuel A. Moehring, Jason M. Yu, Joseph W. Ziller, Filipp Furche, William J. Evans, Stephen Hill
Publikováno v:
Nature Chemistry. 14:392-397
libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations
We present the design and implementation of libkrylov, an open-source library for solving matrix-free eigenvalue, linear, and shifted linear equations using Krylov subspace methods. The primary objectives of libkrylov are flexible API design and modu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::10a2bad11193afba38e057ebf1f40e8b
https://doi.org/10.26434/chemrxiv-2022-hprn7-v2
https://doi.org/10.26434/chemrxiv-2022-hprn7-v2
Publikováno v:
The Journal of chemical physics. 157(16)
An analytical implementation of static dipole polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA) method for spin-restricted closed-shell and spin-unrestricted open-shell references is pr
Publikováno v:
Organometallics. 40:3917-3925
To determine if a C5Me5 complex of Y(II) could be isolated and to examine the synthetic accessibility of heteroleptic Y(II) complexes, the reduction of (C5Me5)2YIII(NR2) (R = SiMe3) with potassium ...
Publikováno v:
Inorganic Chemistry. 60:16316-16325
Density functional theory (DFT) calculations on four known and seven hypothetical U(II) complexes indicate the importance of coordination geometry in favoring 5f36d1 versus 5f4 electronic ground states. The known [Cp″3U]-, [Cptet3U]-, and [U(NR2)3]
Autor:
Daniel N. Huh, William J. Evans, Jared P. Bruce, John C. Hemminger, Sree Ganesh Balasubramani, Filipp Furche, Sierra R. Ciccone
Publikováno v:
Journal of the American Chemical Society. 143:16610-16620
The capacity of X-ray photoelectron spectroscopy (XPS) to provide information on the electronic structure of molecular organometallic complexes of Ln(II) ions (Ln = lanthanide) has been examined for the first time. XPS spectra were obtained on the ai
Publikováno v:
Inorganic chemistry. 61(44)
The utility of γ irradiation for generating unstable, low oxidation state molecular species containing rare-earth metal ions in frozen solution has been examined. The method was evaluated by irradiating Ln(III) precursors (Ln = Sc, Y, and La) in a s